67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.217573648630
  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
  N      -3.232213     -2.491855      4.963929
  H      -2.797367     -1.728292      5.479915
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.244749701125
  N      -4.156560     -4.762587      1.966569
  C      -4.264793     -6.001561      1.241242
  C      -2.869172     -6.715033      1.237983
  N      -2.413824     -7.097760      2.536336
  C      -3.184046     -8.067017      3.261226
  C      -3.887399     -7.441599      4.489756
  N      -4.544972     -6.204080      4.126926
  Mo     -4.142808     -4.083616      3.861856
  N      -2.363837     -4.779744      4.301786
  C      -1.165198     -5.137464      3.566923
  C      -1.177115     -6.624709      3.101616
  H      -0.270481     -4.969223      4.180336
  H      -1.103697     -4.472786      2.698625
  H      -0.937873     -7.259737      3.963106
  H      -0.358897     -6.722658      2.367783
  H      -4.623760     -8.147667      4.891520
  H      -3.143005     -7.259825      5.277452
  H      -3.940789     -8.496402      2.594773
  H      -2.539065     -8.885243      3.622397
  H      -4.552627     -5.817459      0.198457
  H      -5.028212     -6.638251      1.698375
  H      -2.136317     -6.042580      0.776236
  H      -2.981997     -7.604646      0.592459
  C      -3.584278     -3.697452      1.341300
  C      -3.571229     -3.340956     -0.016425
  C      -2.948895     -2.149686     -0.357534
  C      -2.328379     -1.374783      0.627688
  C      -2.361373     -1.799313      1.957814
  C      -1.586517     -1.172764      3.042979
  O      -1.252157     -1.840563      4.024340
  C      -1.267531      0.289528      2.951738
  O      -1.365755      1.042634      2.027515
  Br     -0.627797      0.966642      4.701780
  N      -3.005622     -2.939438      2.294462
  C      -5.880098     -6.082501      4.175265
  C      -6.927901     -6.994894      4.407117
  C      -8.225652     -6.525859      4.276217
  C      -8.471271     -5.196564      3.911074
  C      -7.396431     -4.332717      3.723960
  C      -7.619785     -2.925522      3.311050
  O      -8.738084     -2.445483      3.129045
  C      -6.392081     -2.156997      3.138266
  O      -5.232734     -2.584401      3.348916
  Br     -6.576276     -0.333925      2.610723
  N      -6.131375     -4.778548      3.894960
  C      -2.515047     -5.030181      5.625813
  C      -1.609840     -5.551354      6.558654
  C      -2.078607     -5.830132      7.831180
  C      -3.418201     -5.608348      8.137095
  C      -4.276574     -5.034770      7.192457
  C      -5.683028     -4.835133      7.643276
  O      -6.153244     -5.526942      8.537348
  C      -6.487515     -3.707068      7.065553
  O      -6.095664     -2.807146      6.372998
  Br     -8.342335     -3.735305      7.675024
  N      -3.817901     -4.732597      5.947856
  H      -4.058581     -3.956132     -0.766158
  H      -2.929318     -1.821255     -1.393363
  H      -1.798905     -0.465841      0.366067
  H      -6.731792     -8.030748      4.662216
  H      -9.062286     -7.200031      4.441014
  H      -9.475670     -4.811869      3.766867
  H      -0.577332     -5.734702      6.278714
  H      -1.410598     -6.243754      8.581877
  H      -3.827661     -5.854002      9.111939
  N      -3.281315     -2.511609      4.926550
  H      -2.860687     -1.743397      5.452571
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.268813600793
  N      -4.151207     -4.756741      1.946012
  C      -4.262504     -6.004733      1.232563
  C      -2.872916     -6.734226      1.228070
  N      -2.404970     -7.114125      2.530111
  C      -3.176366     -8.081016      3.270416
  C      -3.883406     -7.450264      4.494720
  N      -4.553845     -6.221273      4.134688
  Mo     -4.133264     -4.076546      3.867040
  N      -2.322678     -4.794330      4.311808
  C      -1.133669     -5.155342      3.558438
  C      -1.152000     -6.638014      3.087076
  H      -0.229237     -4.987151      4.166275
  H      -1.078023     -4.485290      2.690751
  H      -0.905307     -7.277606      3.948515
  H      -0.334386     -6.742253      2.345394
  H      -4.617422     -8.161227      4.906999
  H      -3.134589     -7.261648      5.279275
  H      -3.937441     -8.518335      2.606661
  H      -2.527004     -8.901938      3.633809
  H      -4.555248     -5.826182      0.185007
  H      -5.027479     -6.636607      1.697130
  H      -2.135895     -6.068059      0.754983
  H      -2.998300     -7.627968      0.581265
  C      -3.577265     -3.687464      1.322239
  C      -3.566778     -3.330614     -0.038018
  C      -2.940871     -2.133393     -0.374027
  C      -2.321476     -1.355386      0.617216
  C      -2.353877     -1.785751      1.950459
  C      -1.589012     -1.168306      3.050944
  O      -1.278058     -1.856914      4.024491
  C      -1.262186      0.315074      2.984618
  O      -1.352646      1.051898      2.045051
  Br     -0.639877      1.006516      4.738249
  N      -2.993958     -2.929711      2.276920
  C      -5.882940     -6.088988      4.188336
  C      -6.941452     -6.998996      4.427825
  C      -8.240730     -6.519907      4.304486
  C      -8.489120     -5.182965      3.940967
  C      -7.413051     -4.319390      3.747954
  C      -7.645509     -2.906884      3.338043
  O      -8.769805     -2.442789      3.165363
  C      -6.412903     -2.105805      3.146264
  O      -5.257345     -2.526690      3.347257
  Br     -6.615977     -0.296578      2.615072
  N      -6.144601     -4.775548      3.911429
  C      -2.489046     -5.036163      5.636920
  C      -1.587364     -5.557368      6.577455
  C      -2.064581     -5.832191      7.854775
  C      -3.408714     -5.605423      8.157976
  C      -4.263493     -5.033535      7.201158
  C      -5.681647     -4.830302      7.631785
  O      -6.159103     -5.513281      8.521211
  C      -6.508999     -3.697756      7.005833
  O      -6.095265     -2.831765      6.298811
  Br     -8.391182     -3.738125      7.543118
  N      -3.797211     -4.734273      5.964172
  H      -4.057777     -3.948377     -0.792464
  H      -2.920181     -1.799868     -1.414834
  H      -1.791173     -0.439242      0.359160
  H      -6.747160     -8.041689      4.683468
  H      -9.083303     -7.195579      4.475733
  H      -9.499167     -4.794351      3.803568
  H      -0.548168     -5.745278      6.300320
  H      -1.396130     -6.246988      8.613649
  H      -3.824807     -5.848415      9.136731
  N      -3.323379     -2.557198      4.902496
  H      -2.915323     -1.790894      5.442350
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.288883109084
  N      -4.142473     -4.747902      1.928629
  C      -4.252794     -6.000245      1.224093
  C      -2.870637     -6.741523      1.226287
  N      -2.399907     -7.122796      2.529120
  C      -3.171876     -8.087591      3.275376
  C      -3.884650     -7.460731      4.497455
  N      -4.563280     -6.239378      4.140629
  Mo     -4.127422     -4.071436      3.875500
  N      -2.291762     -4.811438      4.330365
  C      -1.114636     -5.173766      3.563988
  C      -1.140223     -6.649466      3.082665
  H      -0.205159     -5.009863      4.167199
  H      -1.062243     -4.496307      2.701399
  H      -0.891974     -7.296382      3.938933
  H      -0.326005     -6.757910      2.337748
  H      -4.613393     -8.177572      4.912710
  H      -3.135883     -7.268215      5.280996
  H      -3.930999     -8.528435      2.610523
  H      -2.521337     -8.907949      3.638144
  H      -4.543473     -5.826649      0.173946
  H      -5.020602     -6.627889      1.689722
  H      -2.128144     -6.082621      0.750440
  H      -3.002971     -7.634506      0.579315
  C      -3.567094     -3.675288      1.310239
  C      -3.557076     -3.315963     -0.050050
  C      -2.933180     -2.115888     -0.382109
  C      -2.317093     -1.336599      0.609547
  C      -2.344489     -1.770728      1.943112
  C      -1.576781     -1.148416      3.043620
  O      -1.255296     -1.831301      4.013033
  C      -1.258432      0.347299      2.977170
  O      -1.361474      1.061959      2.023335
  Br     -0.628425      1.051636      4.717441
  N      -2.981811     -2.918443      2.264596
  C      -5.884959     -6.097611      4.194128
  C      -6.951435     -7.005786      4.435004
  C      -8.247823     -6.524190      4.314333
  C      -8.498322     -5.184861      3.953626
  C      -7.423682     -4.320619      3.761516
  C      -7.670932     -2.908831      3.354363
  O      -8.798010     -2.462334      3.185753
  C      -6.443572     -2.071608      3.146868
  O      -5.289851     -2.472241      3.340925
  Br     -6.693783     -0.276732      2.610236
  N      -6.155081     -4.778647      3.921774
  C      -2.472784     -5.048498      5.651803
  C      -1.578214     -5.574231      6.599182
  C      -2.064673     -5.851263      7.874381
  C      -3.410347     -5.620761      8.172299
  C      -4.254395     -5.042609      7.207810
  C      -5.678071     -4.828579      7.619998
  O      -6.179911     -5.509407      8.490824
  C      -6.488995     -3.656739      6.991609
  O      -6.034570     -2.787674      6.319561
  Br     -8.382098     -3.683382      7.496164
  N      -3.782290     -4.743105      5.980794
  H      -4.047394     -3.933287     -0.805277
  H      -2.912970     -1.779959     -1.422348
  H      -1.789653     -0.418225      0.353494
  H      -6.758439     -8.049194      4.689468
  H      -9.090576     -7.199738      4.486088
  H      -9.509138     -4.797580      3.818446
  H      -0.537829     -5.765203      6.328017
  H      -1.401503     -6.269712      8.636040
  H      -3.832954     -5.862931      9.148333
  N      -3.387122     -2.618487      4.875963
  H      -2.995399     -1.861199      5.435245
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.304970860761
  N      -4.131234     -4.734396      1.913675
  C      -4.241126     -5.989712      1.215755
  C      -2.868590     -6.744218      1.228919
  N      -2.401292     -7.129262      2.532195
  C      -3.175917     -8.090124      3.280689
  C      -3.892695     -7.469139      4.503102
  N      -4.572457     -6.251215      4.148753
  Mo     -4.120523     -4.061787      3.884605
  N      -2.268673     -4.826322      4.351342
  C      -1.103766     -5.193784      3.574597
  C      -1.138502     -6.663392      3.083514
  H      -0.189760     -5.037063      4.173061
  H      -1.051987     -4.509807      2.717093
  H      -0.891624     -7.318045      3.934014
  H      -0.327574     -6.776470      2.336929
  H      -4.616342     -8.191308      4.918692
  H      -3.144436     -7.276024      5.286400
  H      -3.932346     -8.530925      2.613080
  H      -2.527442     -8.911274      3.642593
  H      -4.526332     -5.821533      0.163023
  H      -5.014279     -6.611875      1.679717
  H      -2.117608     -6.094796      0.753969
  H      -3.006764     -7.635443      0.581898
  C      -3.552907     -3.661087      1.300218
  C      -3.541495     -3.300050     -0.060903
  C      -2.919395     -2.101135     -0.391540
  C      -2.306124     -1.320120      0.598888
  C      -2.330697     -1.755739      1.931347
  C      -1.557192     -1.122968      3.030249
  O      -1.213070     -1.787285      3.996181
  C      -1.252244      0.384197      2.954874
  O      -1.373794      1.081651      1.992778
  Br     -0.612426      1.097687      4.678982
  N      -2.965625     -2.904402      2.251027
  C      -5.886840     -6.097640      4.201429
  C      -6.960453     -7.002492      4.443321
  C      -8.252681     -6.521528      4.325159
  C      -8.503047     -5.182312      3.966085
  C      -7.429119     -4.318709      3.774539
  C      -7.693620     -2.911926      3.364979
  O      -8.822655     -2.479447      3.198104
  C      -6.475347     -2.043230      3.138990
  O      -5.320586     -2.416954      3.327358
  Br     -6.786728     -0.262569      2.591198
  N      -6.160644     -4.774482      3.932423
  C      -2.459234     -5.059000      5.667638
  C      -1.570474     -5.589784      6.620609
  C      -2.061944     -5.868580      7.891972
  C      -3.407732     -5.635910      8.187105
  C      -4.242475     -5.053209      7.218396
  C      -5.669815     -4.838848      7.618837
  O      -6.189804     -5.524875      8.472056
  C      -6.473535     -3.644969      6.993357
  O      -6.001545     -2.764369      6.347527
  Br     -8.375671     -3.696688      7.461775
  N      -3.767223     -4.750352      5.997927
  H      -4.031046     -3.916850     -0.815494
  H      -2.899193     -1.765315     -1.430796
  H      -1.781010     -0.402024      0.342647
  H      -6.768336     -8.045175      4.697377
  H      -9.094894     -7.195959      4.497134
  H      -9.513433     -4.797033      3.830926
  H      -0.530680     -5.784219      6.353866
  H      -1.402879     -6.290545      8.653700
  H      -3.834343     -5.879308      9.159929
  N      -3.449774     -2.675000      4.841522
  H      -3.066769     -1.931058      5.420222
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.315740103262
  N      -4.117304     -4.716969      1.899377
  C      -4.226024     -5.974429      1.205487
  C      -2.865098     -6.744447      1.233406
  N      -2.407328     -7.135998      2.537456
  C      -3.187234     -8.092453      3.283923
  C      -3.907778     -7.479602      4.508602
  N      -4.583018     -6.261434      4.157564
  Mo     -4.114487     -4.049295      3.894787
  N      -2.254152     -4.840314      4.374366
  C      -1.100464     -5.216695      3.588407
  C      -1.143313     -6.680653      3.088318
  H      -0.181666     -5.068413      4.181632
  H      -1.047384     -4.526981      2.735523
  H      -0.899748     -7.343602      3.932882
  H      -0.334036     -6.797818      2.341833
  H      -4.625884     -8.208345      4.921823
  H      -3.160181     -7.288460      5.292676
  H      -3.940108     -8.530305      2.611083
  H      -2.543704     -8.916578      3.644970
  H      -4.502102     -5.812743      0.149385
  H      -5.007478     -6.589821      1.664741
  H      -2.101961     -6.106643      0.763056
  H      -3.008256     -7.632808      0.584932
  C      -3.534701     -3.645871      1.289329
  C      -3.518863     -3.284346     -0.074088
  C      -2.897961     -2.088388     -0.405748
  C      -2.289144     -1.302860      0.583479
  C      -2.315105     -1.738900      1.914232
  C      -1.538475     -1.093643      3.012561
  O      -1.164457     -1.735843      3.974284
  C      -1.251587      0.426052      2.925680
  O      -1.393835      1.112481      1.960423
  Br     -0.602845      1.145013      4.634392
  N      -2.946193     -2.887166      2.234625
  C      -5.890923     -6.094954      4.208966
  C      -6.970416     -6.996872      4.450356
  C      -8.259742     -6.519583      4.334006
  C      -8.508792     -5.181061      3.976450
  C      -7.434762     -4.317910      3.786585
  C      -7.718674     -2.919384      3.369548
  O      -8.850211     -2.498531      3.202557
  C      -6.511780     -2.024242      3.121393
  O      -5.353293     -2.366597      3.305852
  Br     -6.890797     -0.259669      2.554216
  N      -6.164900     -4.767709      3.943187
  C      -2.447928     -5.070412      5.685225
  C      -1.561989     -5.607166      6.642067
  C      -2.054859     -5.889340      7.909082
  C      -3.401148     -5.655845      8.204571
  C      -4.228160     -5.068595      7.234698
  C      -5.657461     -4.855630      7.625163
  O      -6.196510     -5.552217      8.457944
  C      -6.446214     -3.640579      7.012223
  O      -5.958686     -2.738340      6.405717
  Br     -8.356380     -3.715639      7.440930
  N      -3.752160     -4.759489      6.017918
  H      -4.006663     -3.901942     -0.827587
  H      -2.875862     -1.755261     -1.444720
  H      -1.765700     -0.385918      0.325490
  H      -6.777408     -8.038423      4.704284
  H      -9.101106     -7.193424      4.504995
  H      -9.518429     -4.798235      3.838294
  H      -0.523425     -5.804611      6.377278
  H      -1.397800     -6.315083      8.668848
  H      -3.829409     -5.901875      9.174717
  N      -3.511533     -2.702066      4.818428
  H      -3.134772     -1.972642      5.417457
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.323927778192
  N      -4.101997     -4.699423      1.886803
  C      -4.211341     -5.958193      1.195983
  C      -2.862968     -6.745652      1.237917
  N      -2.417579     -7.145141      2.542139
  C      -3.204379     -8.097044      3.283308
  C      -3.926899     -7.491592      4.510964
  N      -4.594256     -6.270444      4.165140
  Mo     -4.107658     -4.036890      3.904133
  N      -2.246545     -4.853246      4.394013
  C      -1.103705     -5.241318      3.598993
  C      -1.153199     -6.701103      3.093297
  H      -0.179339     -5.100281      4.185164
  H      -1.049277     -4.547974      2.749097
  H      -0.913429     -7.371647      3.932472
  H      -0.344457     -6.821669      2.348060
  H      -4.639042     -8.227102      4.921145
  H      -3.178831     -7.303948      5.295594
  H      -3.954030     -8.529691      2.604289
  H      -2.568173     -8.926188      3.643358
  H      -4.477036     -5.803770      0.136507
  H      -5.003182     -6.564935      1.649511
  H      -2.085956     -6.121018      0.773614
  H      -3.011901     -7.630088      0.586844
  C      -3.512797     -3.634218      1.276792
  C      -3.488616     -3.275143     -0.089346
  C      -2.865893     -2.083148     -0.423703
  C      -2.265658     -1.289354      0.564853
  C      -2.300211     -1.722987      1.894751
  C      -1.534342     -1.065078      2.998657
  O      -1.140246     -1.688862      3.960318
  C      -1.271945      0.466510      2.905863
  O      -1.425872      1.147976      1.939889
  Br     -0.635359      1.189256      4.609832
  N      -2.924642     -2.871347      2.216610
  C      -5.897227     -6.090737      4.217075
  C      -6.981125     -6.989661      4.457491
  C      -8.268891     -6.516189      4.343837
  C      -8.514791     -5.177854      3.988676
  C      -7.439607     -4.315821      3.800447
  C      -7.740942     -2.926955      3.371939
  O      -8.875189     -2.514485      3.205481
  C      -6.545091     -2.015427      3.096563
  O      -5.381783     -2.328806      3.277615
  Br     -6.982924     -0.269265      2.498519
  N      -6.167277     -4.759456      3.955226
  C      -2.436073     -5.082548      5.700807
  C      -1.549783     -5.624526      6.659176
  C      -2.041446     -5.910071      7.922740
  C      -3.388642     -5.676442      8.221120
  C      -4.210003     -5.085027      7.252569
  C      -5.640503     -4.873278      7.632248
  O      -6.200863     -5.585902      8.438292
  C      -6.404474     -3.634780      7.041447
  O      -5.897857     -2.705288      6.490977
  Br     -8.327017     -3.732127      7.402521
  N      -3.734633     -4.769520      6.037215
  H      -3.973226     -3.895035     -0.841741
  H      -2.837931     -1.755744     -1.463404
  H      -1.743558     -0.373629      0.304528
  H      -6.786403     -8.030196      4.711010
  H      -9.109839     -7.189209      4.513650
  H      -9.523158     -4.796098      3.846252
  H      -0.512862     -5.824696      6.393759
  H      -1.384565     -6.339000      8.679579
  H      -3.816593     -5.925424      9.189569
  N      -3.562150     -2.683876      4.817933
  H      -3.192579     -1.965697      5.435560
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.330899460922
  N      -4.086857     -4.684265      1.876001
  C      -4.198952     -5.944248      1.188663
  C      -2.861920     -6.748082      1.241841
  N      -2.428908     -7.154975      2.545995
  C      -3.221800     -8.103758      3.281083
  C      -3.944318     -7.503232      4.511711
  N      -4.603882     -6.278712      4.170908
  Mo     -4.100378     -4.026430      3.911043
  N      -2.245011     -4.863127      4.407760
  C      -1.111269     -5.261167      3.604217
  C      -1.164925     -6.719139      3.097676
  H      -0.181291     -5.124307      4.182818
  H      -1.056558     -4.566775      2.755071
  H      -0.927047     -7.394725      3.933246
  H      -0.355859     -6.840983      2.353754
  H      -4.650746     -8.244814      4.919456
  H      -3.194523     -7.318687      5.296403
  H      -3.969577     -8.531478      2.597156
  H      -2.592431     -8.938143      3.640463
  H      -4.455064     -5.796985      0.126127
  H      -5.001210     -6.541790      1.637199
  H      -2.072141     -6.135645      0.783149
  H      -3.016897     -7.628757      0.587803
  C      -3.490223     -3.625814      1.263740
  C      -3.455468     -3.270960     -0.104538
  C      -2.829504     -2.081901     -0.441317
  C      -2.239631     -1.278222      0.547232
  C      -2.286409     -1.708497      1.876896
  C      -1.540032     -1.042637      2.990808
  O      -1.136729     -1.656918      3.954043
  C      -1.303338      0.498572      2.898973
  O      -1.462267      1.180335      1.934003
  Br     -0.693054      1.223906      4.607684
  N      -2.903397     -2.857516      2.199371
  C      -5.903666     -6.086488      4.224947
  C      -6.989685     -6.983496      4.464358
  C      -8.277569     -6.514265      4.353674
  C      -8.519904     -5.175534      3.999981
  C      -7.443900     -4.314006      3.812316
  C      -7.761788     -2.935349      3.368482
  O      -8.899609     -2.530666      3.204939
  C      -6.577299     -2.014159      3.063309
  O      -5.408811     -2.300166      3.241521
  Br     -7.063806     -0.286565      2.429467
  N      -6.167868     -4.751431      3.966233
  C      -2.425440     -5.094975      5.712535
  C      -1.537242     -5.642583      6.669806
  C      -2.027208     -5.931699      7.930817
  C      -3.375571     -5.697462      8.233165
  C      -4.192535     -5.099674      7.268489
  C      -5.623527     -4.885688      7.637999
  O      -6.204268     -5.614945      8.415685
  C      -6.354703     -3.621702      7.078348
  O      -5.824880     -2.665799      6.597700
  Br     -8.288635     -3.719100      7.373419
  N      -3.717244     -4.778887      6.053050
  H      -3.936017     -3.893923     -0.856629
  H      -2.793605     -1.761066     -1.482478
  H      -1.718561     -0.362987      0.284652
  H      -6.791482     -8.023316      4.717379
  H      -9.118351     -7.187020      4.522670
  H      -9.527126     -4.793885      3.852525
  H      -0.501716     -5.845246      6.402114
  H      -1.369875     -6.364533      8.684640
  H      -3.802584     -5.950523      9.200593
  N      -3.604455     -2.643429      4.826768
  H      -3.239219     -1.937084      5.462623
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.336265556789
  N      -4.072526     -4.673063      1.869078
  C      -4.192123     -5.933762      1.185092
  C      -2.863950     -6.751863      1.243589
  N      -2.439677     -7.165079      2.547602
  C      -3.237400     -8.112733      3.277119
  C      -3.956462     -7.513906      4.510996
  N      -4.610239     -6.286100      4.175997
  Mo     -4.091159     -4.019572      3.917049
  N      -2.244761     -4.870880      4.415454
  C      -1.118233     -5.275535      3.603351
  C      -1.175247     -6.734028      3.100541
  H      -0.182588     -5.139181      4.174101
  H      -1.065193     -4.582871      2.752488
  H      -0.937499     -7.411354      3.935170
  H      -0.365277     -6.856055      2.357188
  H      -4.658866     -8.259561      4.918326
  H      -3.202863     -7.332486      5.293995
  H      -3.986489     -8.535161      2.590893
  H      -2.613389     -8.952659      3.634682
  H      -4.442088     -5.791289      0.120208
  H      -5.003273     -6.522080      1.630974
  H      -2.064668     -6.148871      0.788206
  H      -3.026062     -7.629396      0.586517
  C      -3.467011     -3.621317      1.254006
  C      -3.420708     -3.271404     -0.115607
  C      -2.790811     -2.084054     -0.453915
  C      -2.212824     -1.270054      0.534986
  C      -2.273393     -1.695458      1.865611
  C      -1.551919     -1.022061      2.990631
  O      -1.144280     -1.632451      3.954689
  C      -1.344258      0.526792      2.902666
  O      -1.508618      1.207627      1.937632
  Br     -0.767070      1.261707      4.619171
  N      -2.882300     -2.847098      2.187566
  C      -5.907846     -6.082101      4.234615
  C      -6.994471     -6.978326      4.473835
  C      -8.283373     -6.511833      4.367328
  C      -8.522180     -5.171650      4.014452
  C      -7.446113     -4.310076      3.825188
  C      -7.778806     -2.940516      3.363792
  O      -8.920740     -2.543587      3.209698
  C      -6.605365     -2.014305      3.024117
  O      -5.433329     -2.276576      3.198102
  Br     -7.127837     -0.305202      2.351450
  N      -6.166080     -4.743438      3.978382
  C      -2.415219     -5.107664      5.720711
  C      -1.525231     -5.661208      6.674831
  C      -2.014871     -5.953282      7.934689
  C      -3.364281     -5.717277      8.240561
  C      -4.177904     -5.110524      7.280979
  C      -5.609987     -4.890769      7.640585
  O      -6.210221     -5.638473      8.385588
  C      -6.305350     -3.598327      7.119666
  O      -5.748285     -2.622313      6.718416
  Br     -8.252838     -3.686348      7.325180
  N      -3.701137     -4.786986      6.065450
  H      -3.896897     -3.897524     -0.868648
  H      -2.746010     -1.769719     -1.497192
  H      -1.693052     -0.354053      0.270454
  H      -6.791995     -8.018150      4.725948
  H      -9.124652     -7.184496      4.536589
  H      -9.528706     -4.788807      3.862591
  H      -0.490487     -5.866692      6.404340
  H      -1.357428     -6.390716      8.686484
  H      -3.790688     -5.975215      9.207493
  N      -3.644835     -2.613609      4.827710
  H      -3.280327     -1.922503      5.482097
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.340721947990
  N      -4.059000     -4.665840      1.865906
  C      -4.188031     -5.926046      1.183357
  C      -2.866462     -6.755964      1.242458
  N      -2.448149     -7.174746      2.546019
  C      -3.249718     -8.122911      3.270224
  C      -3.964753     -7.525023      4.507226
  N      -4.614963     -6.294509      4.178658
  Mo     -4.082406     -4.018971      3.922304
  N      -2.247668     -4.877608      4.417742
  C      -1.126169     -5.285590      3.598407
  C      -1.184255     -6.745953      3.101599
  H      -0.186033     -5.146376      4.162023
  H      -1.076324     -4.596289      2.744715
  H      -0.946893     -7.422555      3.937034
  H      -0.372434     -6.867399      2.359571
  H      -4.664389     -8.273330      4.914893
  H      -3.207203     -7.346569      5.287946
  H      -4.001017     -8.539482      2.582670
  H      -2.630262     -8.967985      3.624893
  H      -4.434613     -5.785237      0.117112
  H      -5.006009     -6.506295      1.627673
  H      -2.060966     -6.159417      0.789170
  H      -3.035405     -7.630199      0.582271
  C      -3.444320     -3.620324      1.248856
  C      -3.385095     -3.274685     -0.121036
  C      -2.751966     -2.088088     -0.458854
  C      -2.188745     -1.264796      0.531293
  C      -2.263088     -1.685325      1.863071
  C      -1.569047     -1.002949      2.998972
  O      -1.160966     -1.610252      3.965044
  C      -1.393966      0.550324      2.915770
  O      -1.560381      1.228088      1.948919
  Br     -0.850925      1.297747      4.639978
  N      -2.863393     -2.841496      2.182870
  C      -5.910908     -6.081266      4.242481
  C      -6.996714     -6.978211      4.480514
  C      -8.286398     -6.513589      4.378065
  C      -8.522066     -5.171816      4.026745
  C      -7.447136     -4.309057      3.836325
  C      -7.793509     -2.946882      3.358958
  O      -8.939848     -2.558205      3.218323
  C      -6.632150     -2.019352      2.981082
  O      -5.457482     -2.261386      3.149638
  Br     -7.182906     -0.330144      2.265876
  N      -6.163676     -4.739616      3.989294
  C      -2.407787     -5.122215      5.724873
  C      -1.516691     -5.682041      6.673910
  C      -2.006967     -5.976814      7.933422
  C      -3.355790     -5.736099      8.243167
  C      -4.166659     -5.119648      7.288931
  C      -5.597475     -4.881712      7.641828
  O      -6.218808     -5.637083      8.361475
  C      -6.245749     -3.558030      7.157596
  O      -5.651184     -2.576751      6.830991
  Br     -8.202391     -3.598915      7.298471
  N      -3.688701     -4.796422      6.073509
  H      -3.855277     -3.903188     -0.876490
  H      -2.697154     -1.779501     -1.503753
  H      -1.671418     -0.347055      0.266413
  H      -6.789917     -8.018101      4.730517
  H      -9.128145     -7.186186      4.546919
  H      -9.527856     -4.787535      3.871127
  H      -0.482764     -5.889895      6.400816
  H      -1.349985     -6.418525      8.683638
  H      -3.780777     -5.996228      9.210638
  N      -3.687327     -2.591772      4.826799
  H      -3.323138     -1.918234      5.500682
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.344636037849
  N      -4.046564     -4.661518      1.866559
  C      -4.187250     -5.920560      1.184494
  C      -2.870768     -6.760331      1.240235
  N      -2.454954     -7.182678      2.543058
  C      -3.259603     -8.131003      3.264270
  C      -3.969517     -7.532262      4.503895
  N      -4.617983     -6.299746      4.181130
  Mo     -4.072770     -4.021938      3.926267
  N      -2.251266     -4.881267      4.414490
  C      -1.133373     -5.291303      3.589569
  C      -1.191989     -6.754632      3.101030
  H      -0.189849     -5.146831      4.146742
  H      -1.087825     -4.606935      2.731940
  H      -0.955917     -7.428206      3.939134
  H      -0.378105     -6.876826      2.360926
  H      -4.667602     -8.281036      4.913724
  H      -3.207717     -7.356115      5.281540
  H      -4.014137     -8.541662      2.576735
  H      -2.644118     -8.980552      3.615645
  H      -4.433803     -5.779140      0.118039
  H      -5.009797     -6.493592      1.629546
  H      -2.061961     -6.168321      0.786749
  H      -3.046765     -7.631860      0.578250
  C      -3.422671     -3.622409      1.247645
  C      -3.350446     -3.280956     -0.121955
  C      -2.714458     -2.094792     -0.458170
  C      -2.166593     -1.264054      0.533728
  C      -2.253722     -1.679539      1.866721
  C      -1.585759     -0.987519      3.012064
  O      -1.177701     -1.592247      3.980061
  C      -1.440370      0.566710      2.932541
  O      -1.611766      1.240441      1.963865
  Br     -0.937029      1.327955      4.664769
  N      -2.845981     -2.840698      2.183657
  C      -5.912514     -6.079127      4.251362
  C      -6.997638     -6.976373      4.489463
  C      -8.287256     -6.510890      4.393015
  C      -8.519679     -5.167893      4.043056
  C      -7.445865     -4.305047      3.848443
  C      -7.803595     -2.948766      3.355828
  O      -8.953838     -2.566224      3.234269
  C      -6.654667     -2.024523      2.935406
  O      -5.478214     -2.251312      3.096963
  Br     -7.228293     -0.357431      2.175487
  N      -6.160167     -4.735340      4.000493
  C      -2.401284     -5.134027      5.724420
  C      -1.509413     -5.699567      6.666981
  C      -1.999980     -5.996250      7.927106
  C      -3.346911     -5.750941      8.240903
  C      -4.156568     -5.124904      7.292442
  C      -5.586518     -4.872289      7.641915
  O      -6.226743     -5.638434      8.332696
  C      -6.195829     -3.521759      7.195850
  O      -5.569420     -2.539713      6.938668
  Br     -8.158090     -3.530002      7.247584
  N      -3.678428     -4.803089      6.076851
  H      -3.814142     -3.911052     -0.880436
  H      -2.649342     -1.791277     -1.504167
  H      -1.651744     -0.344369      0.269774
  H      -6.788180     -8.016470      4.737008
  H      -9.129991     -7.182170      4.563000
  H      -9.524670     -4.781427      3.885958
  H      -0.476537     -5.909660      6.391193
  H      -1.343478     -6.442253      8.675449
  H      -3.769849     -6.013579      9.208946
  N      -3.727329     -2.575576      4.822006
  H      -3.363469     -1.920369      5.514707
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.348157865608
  N      -4.034937     -4.661068      1.868420
  C      -4.186341     -5.918107      1.184812
  C      -2.873229     -6.764683      1.235561
  N      -2.458328     -7.189361      2.537514
  C      -3.265347     -8.138140      3.256622
  C      -3.971279     -7.538714      4.497906
  N      -4.620139     -6.305214      4.179769
  Mo     -4.065414     -4.030876      3.927235
  N      -2.257577     -4.883860      4.406223
  C      -1.140708     -5.293801      3.578503
  C      -1.197722     -6.760413      3.098825
  H      -0.195677     -5.142036      4.131242
  H      -1.099690     -4.614808      2.716763
  H      -0.964255     -7.429627      3.940823
  H      -0.380831     -6.883757      2.362069
  H      -4.668421     -8.287129      4.909955
  H      -3.206475     -7.363979      5.273192
  H      -4.022517     -8.543374      2.568965
  H      -2.652936     -8.991062      3.604803
  H      -4.434472     -5.773849      0.119007
  H      -5.011449     -6.486040      1.631161
  H      -2.063178     -6.174864      0.781507
  H      -3.054557     -7.633904      0.572332
  C      -3.402618     -3.627179      1.249536
  C      -3.316572     -3.288388     -0.119072
  C      -2.679182     -2.101337     -0.450878
  C      -2.148645     -1.265315      0.544833
  C      -2.248402     -1.677626      1.878170
  C      -1.605326     -0.976597      3.032631
  O      -1.197958     -1.579154      4.002535
  C      -1.489507      0.576524      2.958580
  O      -1.659549      1.246769      1.987322
  Br     -1.012952      1.346003      4.695744
  N      -2.832390     -2.844515      2.190019
  C      -5.913742     -6.080871      4.255157
  C      -6.997629     -6.979549      4.492082
  C      -8.286843     -6.513220      4.399804
  C      -8.517416     -5.169771      4.050920
  C      -7.445244     -4.305959      3.853370
  C      -7.813814     -2.954950      3.346869
  O      -8.967590     -2.577904      3.246795
  C      -6.678809     -2.035525      2.883152
  O      -5.500941     -2.249142      3.037886
  Br     -7.275876     -0.393923      2.078163
  N      -6.158259     -4.735995      4.006165
  C      -2.399202     -5.145584      5.718741
  C      -1.507201     -5.716393      6.654569
  C      -1.998005     -6.014850      7.915560
  C      -3.341755     -5.762969      8.233469
  C      -4.150273     -5.128085      7.289879
  C      -5.575484     -4.850566      7.642655
  O      -6.233410     -5.613723      8.319442
  C      -6.136792     -3.470185      7.234996
  O      -5.470180     -2.499769      7.040826
  Br     -8.097200     -3.406873      7.278829
  N      -3.673649     -4.809996      6.073801
  H      -3.772012     -3.919204     -0.881929
  H      -2.602992     -1.800926     -1.496980
  H      -1.636752     -0.342841      0.284610
  H      -6.786154     -8.019772      4.736879
  H      -9.130245     -7.183579      4.569801
  H      -9.521865     -4.782504      3.892041
  H      -0.475294     -5.927930      6.376802
  H      -1.342013     -6.464383      8.662173
  H      -3.762034     -6.024679      9.203009
  N      -3.771575     -2.566511      4.813620
  H      -3.410934     -1.929909      5.525747
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.351360776160
  N      -4.025311     -4.661902      1.875003
  C      -4.190047     -5.916519      1.189354
  C      -2.879999     -6.769275      1.231535
  N      -2.461928     -7.194683      2.532048
  C      -3.271112     -8.141692      3.252791
  C      -3.970297     -7.539055      4.495551
  N      -4.619869     -6.304244      4.181278
  Mo     -4.054982     -4.040700      3.928175
  N      -2.259872     -4.884068      4.393907
  C      -1.144085     -5.295220      3.564131
  C      -1.202299     -6.765487      3.094274
  H      -0.197688     -5.136308      4.112405
  H      -1.108047     -4.622447      2.697634
  H      -0.972247     -7.429373      3.941186
  H      -0.383247     -6.893095      2.360419
  H      -4.667666     -8.284704      4.912227
  H      -3.201661     -7.365733      5.267519
  H      -4.032700     -8.541284      2.566788
  H      -2.661798     -8.998113      3.597530
  H      -4.443655     -5.767768      0.125415
  H      -5.015693     -6.479779      1.640084
  H      -2.070380     -6.181492      0.774013
  H      -3.068094     -7.637176      0.568718
  C      -3.385044     -3.633507      1.255897
  C      -3.287731     -3.296900     -0.111699
  C      -2.648671     -2.109173     -0.438875
  C      -2.132493     -1.270365      0.560981
  C      -2.242357     -1.680426      1.894286
  C      -1.618623     -0.971483      3.055507
  O      -1.210617     -1.572475      4.026326
  C      -1.525954      0.579525      2.985624
  O      -1.702559      1.246847      2.013347
  Br     -1.083923      1.357088      4.728409
  N      -2.819527     -2.852138      2.201255
  C      -5.912677     -6.077077      4.264338
  C      -6.996627     -6.975123      4.503441
  C      -8.284537     -6.504245      4.420115
  C      -8.513046     -5.160326      4.073159
  C      -7.440986     -4.298462      3.867336
  C      -7.817524     -2.951031      3.349639
  O      -8.973297     -2.574461      3.277659
  C      -6.696397     -2.042060      2.835854
  O      -5.517385     -2.247784      2.979909
  Br     -7.316580     -0.428418      1.987543
  N      -6.154262     -4.731789      4.016663
  C      -2.393812     -5.151939      5.709345
  C      -1.501640     -5.725911      6.639196
  C      -1.991426     -6.023430      7.902244
  C      -3.331935     -5.766811      8.223889
  C      -4.140876     -5.126073      7.283948
  C      -5.564893     -4.838859      7.639494
  O      -6.235896     -5.609658      8.293513
  C      -6.106717     -3.443252      7.256140
  O      -5.421709     -2.478089      7.101146
  Br     -8.063606     -3.372788      7.192188
  N      -3.666453     -4.811707      6.066792
  H      -3.736867     -3.927481     -0.878530
  H      -2.562945     -1.810480     -1.484738
  H      -1.622625     -0.345322      0.305381
  H      -6.785851     -8.016183      4.745034
  H      -9.129409     -7.171957      4.593715
  H      -9.517254     -4.770971      3.917506
  H      -0.470709     -5.939472      6.359553
  H      -1.335212     -6.475559      8.647122
  H      -3.749970     -6.028826      9.194463
  N      -3.806493     -2.559181      4.802851
  H      -3.449978     -1.939674      5.532583
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.354324164669
  N      -4.015685     -4.666034      1.879420
  C      -4.191930     -5.917350      1.189829
  C      -2.884132     -6.774035      1.224550
  N      -2.462570     -7.200295      2.523726
  C      -3.274147     -8.145149      3.246147
  C      -3.967751     -7.540456      4.489723
  N      -4.618740     -6.304666      4.178332
  Mo     -4.046712     -4.055265      3.925330
  N      -2.260507     -4.886020      4.379809
  C      -1.144631     -5.297538      3.549606
  C      -1.204404     -6.770792      3.087879
  H      -0.197872     -5.131961      4.094765
  H      -1.113458     -4.630214      2.679025
  H      -0.979403     -7.429801      3.939716
  H      -0.382583     -6.903708      2.358188
  H      -4.665472     -8.283517      4.909977
  H      -3.196891     -7.368314      5.259767
  H      -4.039215     -8.539281      2.560981
  H      -2.667790     -9.004717      3.587584
  H      -4.451137     -5.762679      0.128247
  H      -5.017028     -6.477909      1.644499
  H      -2.075219     -6.187496      0.764237
  H      -3.077111     -7.641006      0.562354
  C      -3.368280     -3.640900      1.263397
  C      -3.259567     -3.304166     -0.102829
  C      -2.620517     -2.114395     -0.422707
  C      -2.119418     -1.274556      0.583503
  C      -2.239341     -1.685588      1.915375
  C      -1.632746     -0.970744      3.083150
  O      -1.223293     -1.569645      4.054579
  C      -1.561389      0.579213      3.018332
  O      -1.740021      1.244919      2.044972
  Br     -1.140870      1.358753      4.763906
  N      -2.809455     -2.862383      2.215498
  C      -5.911493     -6.077472      4.267325
  C      -6.995120     -6.975757      4.507298
  C      -8.282079     -6.501873      4.430682
  C      -8.510702     -5.158114      4.085163
  C      -7.438688     -4.297267      3.873378
  C      -7.823070     -2.953032      3.347952
  O      -8.979178     -2.573396      3.308346
  C      -6.716914     -2.054653      2.783929
  O      -5.536694     -2.252365      2.915723
  Br     -7.366480     -0.472698      1.895131
  N      -6.152825     -4.732481      4.020675
  C      -2.390998     -5.158445      5.696735
  C      -1.500000     -5.734499      6.623778
  C      -1.989795     -6.029214      7.888441
  C      -3.327435     -5.765186      8.212130
  C      -4.134656     -5.120752      7.272705
  C      -5.554642     -4.816116      7.632651
  O      -6.236196     -5.579638      8.283461
  C      -6.069032     -3.402210      7.271246
  O      -5.359956     -2.448376      7.156194
  Br     -8.020028     -3.286744      7.222545
  N      -3.662343     -4.813217      6.054222
  H      -3.701305     -3.933929     -0.874331
  H      -2.525052     -1.814949     -1.467304
  H      -1.612049     -0.346244      0.335133
  H      -6.785228     -8.017564      4.745457
  H      -9.127469     -7.168173      4.606613
  H      -9.515195     -4.768833      3.932590
  H      -0.469642     -5.950013      6.344403
  H      -1.334094     -6.482545      8.632805
  H      -3.744681     -6.023254      9.183925
  N      -3.846486     -2.557865      4.787075
  H      -3.500955     -1.952957      5.534593
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.357082578959
  N      -4.007442     -4.671246      1.882846
  C      -4.194240     -5.918846      1.188734
  C      -2.888781     -6.778980      1.217066
  N      -2.463353     -7.206335      2.515042
  C      -3.278217     -8.147467      3.240061
  C      -3.965863     -7.540392      4.484215
  N      -4.617394     -6.303103      4.175043
  Mo     -4.038767     -4.070207      3.920935
  N      -2.255805     -4.888910      4.366719
  C      -1.140972     -5.302610      3.535816
  C      -1.205553     -6.778037      3.080378
  H      -0.193359     -5.133084      4.077660
  H      -1.114302     -4.639959      2.661730
  H      -0.986591     -7.433171      3.936644
  H      -0.381423     -6.918205      2.354799
  H      -4.664399     -8.280561      4.907705
  H      -3.193428     -7.369745      5.253114
  H      -4.046854     -8.536079      2.555804
  H      -2.675601     -9.010721      3.578503
  H      -4.459338     -5.757847      0.129779
  H      -5.018269     -6.477469      1.647468
  H      -2.080111     -6.194407      0.753857
  H      -3.086215     -7.645598      0.555963
  C      -3.353742     -3.647640      1.271968
  C      -3.235559     -3.309290     -0.092846
  C      -2.596937     -2.117314     -0.404799
  C      -2.108410     -1.277783      0.608240
  C      -2.236768     -1.691942      1.937902
  C      -1.643196     -0.974168      3.111110
  O      -1.232699     -1.571220      4.083042
  C      -1.590269      0.576778      3.052064
  O      -1.768087      1.242691      2.078339
  Br     -1.181382      1.353856      4.799201
  N      -2.800856     -2.873246      2.231041
  C      -5.910683     -6.076500      4.269863
  C      -6.993984     -6.974432      4.511375
  C      -8.280301     -6.497666      4.442781
  C      -8.509990     -5.153744      4.099853
  C      -7.437235     -4.294687      3.881373
  C      -7.827539     -2.951925      3.353897
  O      -8.981110     -2.563249      3.352325
  C      -6.736373     -2.067702      2.735776
  O      -5.554644     -2.258722      2.850675
  Br     -7.418571     -0.518568      1.810912
  N      -6.152734     -4.732085      4.024258
  C      -2.385780     -5.161826      5.684263
  C      -1.495876     -5.738413      6.610941
  C      -1.984894     -6.027927      7.877186
  C      -3.320485     -5.756588      8.202104
  C      -4.125960     -5.110958      7.261971
  C      -5.542163     -4.795038      7.627586
  O      -6.230150     -5.554449      8.275803
  C      -6.042538     -3.369319      7.283498
  O      -5.320768     -2.422491      7.187205
  Br     -7.987871     -3.238615      7.210001
  N      -3.655933     -4.811098      6.040804
  H      -3.671233     -3.937872     -0.868446
  H      -2.493088     -1.815410     -1.447703
  H      -1.603231     -0.346414      0.367482
  H      -6.785572     -8.017313      4.745383
  H      -9.125700     -7.162971      4.621912
  H      -9.515182     -4.764686      3.953276
  H      -0.465967     -5.956114      6.332251
  H      -1.329424     -6.481242      8.621545
  H      -3.737677     -6.009563      9.175051
  N      -3.885279     -2.556392      4.768729
  H      -3.557655     -1.961286      5.532460
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.359763668570
  N      -3.999904     -4.677548      1.883680
  C      -4.195770     -5.921290      1.184958
  C      -2.892954     -6.784893      1.208643
  N      -2.464061     -7.213339      2.505914
  C      -3.283249     -8.149185      3.234398
  C      -3.964880     -7.538886      4.478705
  N      -4.616182     -6.299783      4.170729
  Mo     -4.030851     -4.085302      3.914349
  N      -2.244377     -4.894192      4.355029
  C      -1.132195     -5.311462      3.522675
  C      -1.205157     -6.788125      3.071575
  H      -0.182865     -5.141361      4.060776
  H      -1.109438     -4.652303      2.645884
  H      -0.992733     -7.440623      3.931541
  H      -0.379541     -6.937115      2.349485
  H      -4.664705     -8.275887      4.905235
  H      -3.191449     -7.369638      5.247121
  H      -4.055564     -8.532637      2.551291
  H      -2.685131     -9.016543      3.570547
  H      -4.466240     -5.754149      0.128527
  H      -5.018816     -6.478277      1.647405
  H      -2.083648     -6.203322      0.742681
  H      -3.094476     -7.651722      0.549017
  C      -3.340538     -3.653996      1.280280
  C      -3.214618     -3.312724     -0.083121
  C      -2.576335     -2.118684     -0.386541
  C      -2.097794     -1.280719      0.633709
  C      -2.233525     -1.699396      1.960709
  C      -1.650675     -0.980975      3.138711
  O      -1.238010     -1.576204      4.110413
  C      -1.610111      0.572876      3.083963
  O      -1.798282      1.239656      2.112561
  Br     -1.231074      1.347244      4.836873
  N      -2.792795     -2.884859      2.246675
  C      -5.910410     -6.074127      4.270842
  C      -6.993250     -6.971354      4.513985
  C      -8.279344     -6.492130      4.453399
  C      -8.510727     -5.147697      4.113854
  C      -7.436638     -4.290907      3.888835
  C      -7.830548     -2.948234      3.363347
  O      -8.978273     -2.545580      3.403470
  C      -6.754449     -2.080717      2.689430
  O      -5.571180     -2.265417      2.783655
  Br     -7.471145     -0.563910      1.733862
  N      -6.153850     -4.730515      4.025934
  C      -2.377303     -5.163840      5.672561
  C      -1.489153     -5.740061      6.601617
  C      -1.977815     -6.022161      7.869180
  C      -3.312402     -5.743071      8.193712
  C      -4.115125     -5.098014      7.251240
  C      -5.528206     -4.774347      7.620966
  O      -6.221451     -5.531771      8.265643
  C      -6.022541     -3.341425      7.288417
  O      -5.296614     -2.395536      7.215700
  Br     -7.964227     -3.205743      7.207081
  N      -3.646335     -4.806891      6.026931
  H      -3.645641     -3.939853     -0.862304
  H      -2.465214     -1.812725     -1.427457
  H      -1.594245     -0.346624      0.400510
  H      -6.786694     -8.015533      4.743682
  H      -9.124327     -7.157093      4.635785
  H      -9.516913     -4.758984      3.974674
  H      -0.459509     -5.960581      6.324256
  H      -1.323134     -6.474721      8.614623
  H      -3.730998     -5.989860      9.167506
  N      -3.922494     -2.556499      4.746708
  H      -3.621668     -1.966237      5.525496
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.362396958435
  N      -3.994467     -4.684597      1.882109
  C      -4.195995     -5.924489      1.178495
  C      -2.895420     -6.790612      1.199687
  N      -2.464485     -7.220095      2.496827
  C      -3.288267     -8.150343      3.228453
  C      -3.965098     -7.536851      4.472395
  N      -4.616374     -6.296132      4.164707
  Mo     -4.026114     -4.100798      3.906383
  N      -2.229641     -4.901414      4.346192
  C      -1.121294     -5.322094      3.511620
  C      -1.203900     -6.799059      3.062519
  H      -0.169523     -5.154263      4.045656
  H      -1.101865     -4.664806      2.633263
  H      -0.997698     -7.450248      3.925096
  H      -0.377414     -6.956586      2.343229
  H      -4.666029     -8.271312      4.901109
  H      -3.191662     -7.368297      5.241187
  H      -4.063576     -8.529646      2.546320
  H      -2.694780     -9.021587      3.563214
  H      -4.470326     -5.751876      0.124156
  H      -5.018353     -6.480710      1.643229
  H      -2.084791     -6.212170      0.732068
  H      -3.099559     -7.657864      0.541254
  C      -3.330619     -3.659216      1.288685
  C      -3.198039     -3.313537     -0.073089
  C      -2.560611     -2.117228     -0.366849
  C      -2.091297     -1.281665      0.661232
  C      -2.233748     -1.706092      1.985054
  C      -1.661119     -0.989035      3.167964
  O      -1.249579     -1.582406      4.140768
  C      -1.636119      0.569085      3.119564
  O      -1.812172      1.238156      2.147536
  Br     -1.245869      1.336103      4.871888
  N      -2.788479     -2.896063      2.263096
  C      -5.912289     -6.073052      4.268582
  C      -6.993326     -6.970829      4.511832
  C      -8.280088     -6.491365      4.457593
  C      -8.514424     -5.146344      4.122412
  C      -7.439539     -4.290654      3.892959
  C      -7.835881     -2.947320      3.372467
  O      -8.975262     -2.528848      3.454160
  C      -6.775826     -2.097356      2.644304
  O      -5.590818     -2.273977      2.715254
  Br     -7.529132     -0.612606      1.661657
  N      -6.158149     -4.730707      4.024282
  C      -2.367791     -5.165779      5.663078
  C      -1.481601     -5.741237      6.596064
  C      -1.969961     -6.015268      7.864421
  C      -3.303891     -5.727620      8.188029
  C      -4.103482     -5.084164      7.242779
  C      -5.511706     -4.749284      7.617744
  O      -6.207789     -5.499622      8.267811
  C      -5.995393     -3.308685      7.299454
  O      -5.262285     -2.367970      7.229004
  Br     -7.934430     -3.160181      7.209155
  N      -3.635597     -4.802736      6.014630
  H      -3.624804     -3.939051     -0.855746
  H      -2.442838     -1.805510     -1.405317
  H      -1.589588     -0.344814      0.435547
  H      -6.787605     -8.016163      4.736995
  H      -9.123668     -7.157627      4.641757
  H      -9.521914     -4.758897      3.990319
  H      -0.452119     -5.964256      6.319977
  H      -1.316347     -6.466360      8.611662
  H      -3.723986     -5.966367      9.163098
  N      -3.963317     -2.557571      4.723684
  H      -3.700641     -1.967560      5.516867
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.364945407277
  N      -3.989392     -4.691766      1.878107
  C      -4.195331     -5.928392      1.170664
  C      -2.897602     -6.797980      1.190650
  N      -2.466003     -7.227768      2.488382
  C      -3.295020     -8.151141      3.223895
  C      -3.966532     -7.532386      4.466971
  N      -4.617265     -6.290068      4.158658
  Mo     -4.020747     -4.114796      3.897110
  N      -2.210251     -4.910154      4.339000
  C      -1.107941     -5.336121      3.500878
  C      -1.202360     -6.812911      3.052910
  H      -0.152391     -5.173790      4.029831
  H      -1.090525     -4.679852      2.621505
  H      -1.001866     -7.463485      3.917497
  H      -0.376079     -6.979430      2.335156
  H      -4.669092     -8.263600      4.898534
  H      -3.192788     -7.364128      5.235653
  H      -4.073804     -8.527036      2.543589
  H      -2.706815     -9.026362      3.558425
  H      -4.472171     -5.751461      0.117725
  H      -5.017989     -6.483092      1.636926
  H      -2.084879     -6.223577      0.721477
  H      -3.104663     -7.665768      0.533441
  C      -3.321164     -3.664052      1.295229
  C      -3.183100     -3.313781     -0.064891
  C      -2.545399     -2.115853     -0.348888
  C      -2.083006     -1.283919      0.686822
  C      -2.231524     -1.713534      2.007797
  C      -1.668393     -0.999688      3.195821
  O      -1.257433     -1.593011      4.168438
  C      -1.649907      0.562337      3.151544
  O      -1.839558      1.233634      2.183961
  Br     -1.300252      1.325328      4.914502
  N      -2.783483     -2.907798      2.277719
  C      -5.915100     -6.068893      4.265782
  C      -6.994393     -6.966867      4.509184
  C      -8.281855     -6.486350      4.461310
  C      -8.517901     -5.140101      4.131597
  C      -7.441987     -4.286207      3.897635
  C      -7.837890     -2.940393      3.384550
  O      -8.965783     -2.503573      3.509547
  C      -6.795381     -2.111280      2.601389
  O      -5.609087     -2.280439      2.645218
  Br     -7.584502     -0.658206      1.593279
  N      -6.162051     -4.727762      4.021663
  C      -2.353571     -5.166974      5.655839
  C      -1.469475     -5.741358      6.593196
  C      -1.957637     -6.005892      7.862715
  C      -3.291041     -5.710052      8.184942
  C      -4.087824     -5.068721      7.236824
  C      -5.493370     -4.727039      7.614037
  O      -6.193217     -5.476411      8.261544
  C      -5.973493     -3.284202      7.303049
  O      -5.240953     -2.341962      7.250733
  Br     -7.912273     -3.131956      7.207862
  N      -3.619776     -4.797120      6.005131
  H      -3.607040     -3.937278     -0.850734
  H      -2.421468     -1.797634     -1.384833
  H      -1.581806     -0.345136      0.467682
  H      -6.789836     -8.013539      4.729747
  H      -9.124437     -7.153655      4.647062
  H      -9.526324     -4.752243      4.007402
  H      -0.440396     -5.967694      6.317554
  H      -1.305631     -6.455531      8.612428
  H      -3.712680     -5.941369      9.161246
  N      -4.000761     -2.559563      4.698014
  H      -3.786103     -1.966719      5.503902
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.367343181053
  N      -3.985209     -4.698581      1.873168
  C      -4.193115     -5.932649      1.162228
  C      -2.897980     -6.805384      1.182472
  N      -2.468201     -7.234508      2.481446
  C      -3.301824     -8.151944      3.219901
  C      -3.968474     -7.527819      4.461979
  N      -4.619221     -6.284650      4.152670
  Mo     -4.017399     -4.128122      3.887696
  N      -2.195144     -4.916668      4.332498
  C      -1.098712     -5.348896      3.491293
  C      -1.202290     -6.825814      3.045107
  H      -0.139458     -5.192080      4.015427
  H      -1.081700     -4.693858      2.610813
  H      -1.006625     -7.475476      3.911585
  H      -0.375992     -6.999450      2.328831
  H      -4.672362     -8.255960      4.896613
  H      -3.194089     -7.359145      5.229858
  H      -4.083544     -8.525339      2.541415
  H      -2.718420     -9.030372      3.554931
  H      -4.470071     -5.752321      0.109827
  H      -5.017144     -6.485853      1.628000
  H      -2.083147     -6.234126      0.712981
  H      -3.106755     -7.673329      0.525757
  C      -3.313115     -3.667979      1.299890
  C      -3.169422     -3.312929     -0.058236
  C      -2.531372     -2.113249     -0.332101
  C      -2.076640     -1.285668      0.711230
  C      -2.231306     -1.719925      2.029541
  C      -1.678955     -1.009662      3.223791
  O      -1.272630     -1.604990      4.196974
  C      -1.670107      0.553613      3.185908
  O      -1.849421      1.227715      2.218687
  Br     -1.321474      1.311246      4.952812
  N      -2.780433     -2.918825      2.290510
  C      -5.919203     -6.065338      4.261704
  C      -6.996635     -6.964057      4.504652
  C      -8.284611     -6.481998      4.462137
  C      -8.521065     -5.134255      4.138745
  C      -7.444654     -4.281875      3.901193
  C      -7.839096     -2.932047      3.396806
  O      -8.952885     -2.476224      3.567429
  C      -6.817980     -2.126469      2.559245
  O      -5.631113     -2.289131      2.573929
  Br     -7.643092     -0.705687      1.526788
  N      -6.165894     -4.725474      4.017554
  C      -2.339502     -5.166557      5.650679
  C      -1.456159     -5.738684      6.590602
  C      -1.943019     -5.993545      7.862255
  C      -3.275093     -5.691168      8.184339
  C      -4.071350     -5.052915      7.234166
  C      -5.476155     -4.708028      7.612810
  O      -6.176498     -5.458271      8.259025
  C      -5.953984     -3.264521      7.310675
  O      -5.221356     -2.321656      7.271813
  Br     -7.892361     -3.108091      7.204323
  N      -3.603800     -4.790685      5.999309
  H      -3.590239     -3.933791     -0.847855
  H      -2.401315     -1.788256     -1.365311
  H      -1.576002     -0.344927      0.498595
  H      -6.792795     -8.011860      4.720681
  H      -9.126736     -7.149868      4.648480
  H      -9.529793     -4.744459      4.022175
  H      -0.427863     -5.967991      6.313968
  H      -1.291950     -6.441033      8.614222
  H      -3.696281     -5.916073      9.162476
  N      -4.041126     -2.562541      4.670959
  H      -3.878412     -1.967054      5.487466
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.369617700428
  N      -3.980927     -4.705780      1.866955
  C      -4.189029     -5.937488      1.152285
  C      -2.896507     -6.813290      1.174710
  N      -2.471259     -7.241446      2.475584
  C      -3.309307     -8.154190      3.215235
  C      -3.972203     -7.525508      4.456323
  N      -4.622809     -6.281793      4.145716
  Mo     -4.015553     -4.142689      3.878126
  N      -2.184736     -4.923203      4.326930
  C      -1.093297     -5.361924      3.483772
  C      -1.203845     -6.839058      3.039457
  H      -0.130921     -5.210436      4.004051
  H      -1.074925     -4.708140      2.602236
  H      -1.012703     -7.487836      3.907603
  H      -0.376999     -7.018076      2.325087
  H      -4.677441     -8.250816      4.893523
  H      -3.197198     -7.356246      5.223267
  H      -4.093054     -8.525275      2.537785
  H      -2.730429     -9.035361      3.551087
  H      -4.463494     -5.753873      0.099727
  H      -5.015704     -6.489224      1.615268
  H      -2.079277     -6.244308      0.706639
  H      -3.105691     -7.680783      0.517435
  C      -3.304930     -3.672016      1.302966
  C      -3.155114     -3.311541     -0.052698
  C      -2.516827     -2.109787     -0.315611
  C      -2.070648     -1.287470      0.735715
  C      -2.231979     -1.726413      2.051256
  C      -1.692171     -1.019828      3.253138
  O      -1.290693     -1.618948      4.226035
  C      -1.690940      0.542071      3.222214
  O      -1.871102      1.219583      2.257794
  Br     -1.370712      1.294402      4.998304
  N      -2.778112     -2.930230      2.302054
  C      -5.924957     -6.063732      4.254434
  C      -7.001265     -6.963004      4.495540
  C      -8.289141     -6.478480      4.456050
  C      -8.524170     -5.129164      4.139209
  C      -7.446940     -4.278513      3.900262
  C      -7.838551     -2.923472      3.406098
  O      -8.935927     -2.448795      3.622937
  C      -6.841998     -2.142591      2.517457
  O      -5.655434     -2.300219      2.502373
  Br     -7.703206     -0.753466      1.464310
  N      -6.169472     -4.725078      4.009984
  C      -2.326247     -5.167615      5.647060
  C      -1.442347     -5.737377      6.587378
  C      -1.926564     -5.982988      7.862003
  C      -3.255838     -5.673208      8.186410
  C      -4.053095     -5.037816      7.235140
  C      -5.455078     -4.683224      7.617589
  O      -6.155483     -5.428154      8.269826
  C      -5.920259     -3.236227      7.324744
  O      -5.176980     -2.301299      7.283204
  Br     -7.856487     -3.057390      7.213531
  N      -3.588102     -4.785721      5.997214
  H      -3.572068     -3.928947     -0.846935
  H      -2.380385     -1.777684     -1.345714
  H      -1.570641     -0.344724      0.530227
  H      -6.798450     -8.011785      4.707225
  H      -9.131747     -7.146040      4.641202
  H      -9.532356     -4.735851      4.029078
  H      -0.415339     -5.969584      6.308407
  H      -1.275498     -6.427956      8.615472
  H      -3.673803     -5.890314      9.167739
  N      -4.083549     -2.568971      4.643741
  H      -3.977852     -1.971217      5.468371
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.371728717844
  N      -3.976863     -4.712696      1.860464
  C      -4.185132     -5.942644      1.142936
  C      -2.895222     -6.821433      1.168964
  N      -2.475308     -7.247186      2.472431
  C      -3.317339     -8.155740      3.213146
  C      -3.976510     -7.522411      4.453311
  N      -4.626605     -6.278293      4.140572
  Mo     -4.013107     -4.156437      3.868592
  N      -2.176649     -4.927105      4.321442
  C      -1.089257     -5.373016      3.477516
  C      -1.206224     -6.850799      3.036394
  H      -0.124300     -5.225924      3.994579
  H      -1.068559     -4.721420      2.594249
  H      -1.019270     -7.498041      3.906596
  H      -0.378848     -7.035118      2.323970
  H      -4.683167     -8.244438      4.893772
  H      -3.200331     -7.352098      5.218637
  H      -4.102958     -8.524680      2.536657
  H      -2.742521     -9.039271      3.550009
  H      -4.456123     -5.756158      0.089903
  H      -5.014983     -6.492541      1.602653
  H      -2.075738     -6.254369      0.702511
  H      -3.104195     -7.688827      0.511380
  C      -3.297194     -3.676507      1.304202
  C      -3.142144     -3.311002     -0.049082
  C      -2.503671     -2.107151     -0.301840
  C      -2.065280     -1.290097      0.756881
  C      -2.232398     -1.733279      2.069910
  C      -1.704281     -1.029773      3.279204
  O      -1.308151     -1.633670      4.251564
  C      -1.712462      0.529057      3.256566
  O      -1.882209      1.210439      2.292926
  Br     -1.398534      1.275454      5.037277
  N      -2.775711     -2.941533      2.310970
  C      -5.930698     -6.060005      4.248128
  C      -7.007498     -6.958049      4.488502
  C      -8.294282     -6.468518      4.452274
  C      -8.525903     -5.117372      4.141865
  C      -7.446552     -4.270382      3.900201
  C      -7.833065     -2.908996      3.417506
  O      -8.910516     -2.414063      3.682667
  C      -6.864791     -2.155102      2.478233
  O      -5.679608     -2.310997      2.431622
  Br     -7.763062     -0.797579      1.409139
  N      -6.171214     -4.722411      4.002288
  C      -2.311564     -5.165426      5.644128
  C      -1.425062     -5.731162      6.583390
  C      -1.904741     -5.967345      7.862133
  C      -3.231387     -5.653592      8.190570
  C      -4.031964     -5.022473      7.238672
  C      -5.434953     -4.669218      7.622598
  O      -6.137022     -5.420374      8.265717
  C      -5.903911     -3.225410      7.327978
  O      -5.163656     -2.286619      7.309268
  Br     -7.838258     -3.051943      7.202783
  N      -3.571196     -4.778739      5.998167
  H      -3.555670     -3.924666     -0.847870
  H      -2.361778     -1.768438     -1.329011
  H      -1.565990     -0.345386      0.558310
  H      -6.807096     -8.007900      4.696613
  H      -9.138676     -7.133984      4.636886
  H      -9.532809     -4.718545      4.039050
  H      -0.399604     -5.966057      6.301080
  H      -1.252052     -6.409213      8.616041
  H      -3.644693     -5.865663      9.174983
  N      -4.122414     -2.576788      4.614950
  H      -4.076841     -1.976397      5.443408
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.373669959028
  N      -3.972477     -4.719483      1.853271
  C      -4.180236     -5.947512      1.132195
  C      -2.892958     -6.829175      1.163862
  N      -2.480158     -7.252542      2.470388
  C      -3.326108     -8.158718      3.209788
  C      -3.983197     -7.522941      4.449276
  N      -4.632036     -6.278108      4.134387
  Mo     -4.011964     -4.172198      3.859383
  N      -2.173394     -4.931387      4.316949
  C      -1.087856     -5.383691      3.473947
  C      -1.210115     -6.862052      3.035881
  H      -0.121665     -5.239744      3.989575
  H      -1.063735     -4.734481      2.588882
  H      -1.027903     -7.508105      3.907916
  H      -0.381683     -7.051014      2.326008
  H      -4.691305     -8.242344      4.891611
  H      -3.206526     -7.351835      5.213786
  H      -4.112464     -8.524696      2.532608
  H      -2.755074     -9.044633      3.546947
  H      -4.445948     -5.757623      0.078466
  H      -5.014089     -6.495699      1.586931
  H      -2.070686     -6.263554      0.700649
  H      -3.100233     -7.696429      0.505539
  C      -3.289067     -3.681056      1.304847
  C      -3.128106     -3.309393     -0.045695
  C      -2.489734     -2.103241     -0.287799
  C      -2.059515     -1.291638      0.778530
  C      -2.233024     -1.740374      2.088442
  C      -1.717015     -1.039829      3.305447
  O      -1.322925     -1.648388      4.275947
  C      -1.733177      0.515622      3.290635
  O      -1.904174      1.200706      2.329479
  Br     -1.446633      1.256086      5.078222
  N      -2.773349     -2.952675      2.319218
  C      -5.938000     -6.058919      4.238039
  C      -7.016508     -6.954714      4.476018
  C      -8.301677     -6.459618      4.440203
  C      -8.528816     -5.106596      4.135935
  C      -7.445941     -4.263817      3.894371
  C      -7.825948     -2.895779      3.424176
  O      -8.880764     -2.380293      3.736958
  C      -6.887980     -2.167705      2.438319
  O      -5.705142     -2.324027      2.360738
  Br     -7.824974     -0.842743      1.357349
  N      -6.173522     -4.722213      3.990402
  C      -2.299923     -5.164448      5.641852
  C      -1.408936     -5.725538      6.578749
  C      -1.881461     -5.952447      7.862249
  C      -3.204702     -5.634335      8.197642
  C      -4.010512     -5.009185      7.245657
  C      -5.411789     -4.653306      7.635485
  O      -6.107571     -5.399107      8.291094
  C      -5.876869     -3.208069      7.344191
  O      -5.128321     -2.275347      7.308873
  Br     -7.807787     -3.025151      7.220252
  N      -3.557298     -4.773821      6.001672
  H      -3.537544     -3.918672     -0.849730
  H      -2.342390     -1.757962     -1.311906
  H      -1.561053     -0.344812      0.587946
  H      -6.819355     -8.005634      4.681163
  H      -9.148658     -7.122406      4.622426
  H      -9.533997     -4.702079      4.038782
  H      -0.385308     -5.962946      6.292319
  H      -1.224892     -6.390200      8.615140
  H      -3.610868     -5.839657      9.186376
  N      -4.163308     -2.587618      4.587116
  H      -4.179426     -1.986216      5.416156
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.375419051095
  N      -3.968371     -4.725631      1.846235
  C      -4.176275     -5.952131      1.122292
  C      -2.891811     -6.836856      1.160618
  N      -2.485782     -7.256660      2.470627
  C      -3.335341     -8.161081      3.208561
  C      -3.990741     -7.523514      4.447459
  N      -4.637580     -6.277634      4.129944
  Mo     -4.010006     -4.187656      3.850705
  N      -2.169930     -4.934837      4.312854
  C      -1.085314     -5.393374      3.471449
  C      -1.214185     -6.872247      3.036984
  H      -0.118533     -5.251957      3.986427
  H      -1.057795     -4.746932      2.584324
  H      -1.036932     -7.517081      3.910935
  H      -0.385380     -7.067131      2.329171
  H      -4.700434     -8.240277      4.891431
  H      -3.213901     -7.351404      5.211543
  H      -4.122359     -8.523594      2.530311
  H      -2.767839     -9.049518      3.545363
  H      -4.436711     -5.759149      0.067896
  H      -5.014167     -6.498158      1.572452
  H      -2.066508     -6.273340      0.700215
  H      -3.097187     -7.704987      0.502785
  C      -3.281557     -3.685578      1.304788
  C      -3.115454     -3.307567     -0.043201
  C      -2.476897     -2.099663     -0.275810
  C      -2.052961     -1.292910      0.797149
  C      -2.232308     -1.747721      2.103847
  C      -1.725987     -1.050689      3.327537
  O      -1.333730     -1.663315      4.296306
  C      -1.752524      0.503205      3.322095
  O      -1.920023      1.192580      2.362967
  Br     -1.480899      1.235782      5.114125
  N      -2.770381     -2.962943      2.325493
  C      -5.945287     -6.056669      4.228569
  C      -7.026849     -6.948193      4.464793
  C      -8.309954     -6.446077      4.429533
  C      -8.531742     -5.090788      4.131482
  C      -7.443622     -4.254139      3.889335
  C      -7.814107     -2.878565      3.433443
  O      -8.841669     -2.340115      3.794525
  C      -6.908532     -2.176710      2.400790
  O      -5.729267     -2.336527      2.290724
  Br     -7.885504     -0.883296      1.314415
  N      -6.175444     -4.720735      3.978119
  C      -2.288314     -5.160634      5.639685
  C      -1.390978     -5.715598      6.574033
  C      -1.853834     -5.933079      7.862686
  C      -3.174397     -5.613270      8.206227
  C      -3.987229     -4.996431      7.254516
  C      -5.388104     -4.645794      7.651068
  O      -6.078027     -5.393214      8.310685
  C      -5.866157     -3.206168      7.348542
  O      -5.123263     -2.268486      7.307307
  Br     -7.795878     -3.041239      7.226431
  N      -3.543693     -4.767543      6.006245
  H      -3.521654     -3.912528     -0.852027
  H      -2.325065     -1.748664     -1.297281
  H      -1.554860     -0.344417      0.614119
  H      -6.834518     -8.000408      4.667775
  H      -9.160139     -7.105292      4.609971
  H      -9.535059     -4.680236      4.041026
  H      -0.369304     -5.955466      6.282838
  H      -1.191237     -6.365606      8.613347
  H      -3.572889     -5.812920      9.199155
  N      -4.200604     -2.598383      4.559082
  H      -4.276785     -1.996366      5.384501
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.376985899484
  N      -3.964263     -4.731051      1.838695
  C      -4.172173     -5.956334      1.112402
  C      -2.890689     -6.844152      1.158757
  N      -2.492112     -7.259507      2.472814
  C      -3.345062     -8.163365      3.208200
  C      -4.000029     -7.525235      4.446528
  N      -4.644232     -6.278078      4.126190
  Mo     -4.008397     -4.203572      3.842454
  N      -2.166909     -4.938463      4.310255
  C      -1.082421     -5.402650      3.471047
  C      -1.218741     -6.881766      3.040005
  H      -0.115646     -5.263669      3.986249
  H      -1.051438     -4.758740      2.582081
  H      -1.046899     -7.525641      3.915724
  H      -0.390043     -7.083415      2.333991
  H      -4.711562     -8.239762      4.890994
  H      -3.223913     -7.352036      5.211103
  H      -4.132255     -8.521961      2.528120
  H      -2.780855     -9.054377      3.543933
  H      -4.426630     -5.760734      0.057158
  H      -5.014385     -6.499835      1.557803
  H      -2.061896     -6.283349      0.701295
  H      -3.093680     -7.713931      0.502374
  C      -3.274516     -3.689524      1.303853
  C      -3.103499     -3.304474     -0.041534
  C      -2.464822     -2.095140     -0.265399
  C      -2.046002     -1.292776      0.813324
  C      -2.230902     -1.754369      2.116604
  C      -1.733121     -1.061323      3.346301
  O      -1.339552     -1.676675      4.312684
  C      -1.768580      0.492808      3.348970
  O      -1.935509      1.185534      2.391872
  Br     -1.511432      1.217691      5.144788
  N      -2.767238     -2.971757      2.329911
  C      -5.953841     -6.054895      4.217706
  C      -7.039431     -6.940731      4.451588
  C      -8.320231     -6.431055      4.415431
  C      -8.535998     -5.073518      4.123155
  C      -7.441521     -4.244233      3.881109
  C      -7.800082     -2.860798      3.440074
  O      -8.796905     -2.298610      3.847450
  C      -6.927476     -2.183862      2.362897
  O      -5.752971     -2.348879      2.220166
  Br     -7.943866     -0.919708      1.276886
  N      -6.178355     -4.719783      3.963075
  C      -2.278264     -5.155398      5.638697
  C      -1.372862     -5.702917      6.570163
  C      -1.823701     -5.911248      7.864218
  C      -3.142129     -5.591901      8.216642
  C      -3.963558     -4.985316      7.265782
  C      -5.364617     -4.645625      7.669863
  O      -6.042004     -5.393606      8.341402
  C      -5.860323     -3.211994      7.360061
  O      -5.125708     -2.268262      7.302486
  Br     -7.790374     -3.070410      7.249352
  N      -3.531787     -4.761483      6.012481
  H      -3.506690     -3.905169     -0.854960
  H      -2.309277     -1.739028     -1.284502
  H      -1.548240     -0.342799      0.637510
  H      -6.853170     -7.994255      4.653425
  H      -9.173920     -7.086323      4.593681
  H      -9.537386     -4.657164      4.038939
  H      -0.353339     -5.944798      6.273312
  H      -1.153347     -6.337515      8.611562
  H      -3.532642     -5.786656      9.213580
  N      -4.235725     -2.610466      4.530746
  H      -4.370623     -2.007488      5.348009
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.378367981715
  N      -3.960702     -4.735504      1.831980
  C      -4.168748     -5.959772      1.103667
  C      -2.890500     -6.851044      1.157972
  N      -2.499561     -7.261405      2.476272
  C      -3.355331     -8.166003      3.208268
  C      -4.010501     -7.528285      4.446252
  N      -4.651760     -6.279516      4.123643
  Mo     -4.006882     -4.220253      3.835704
  N      -2.163947     -4.943030      4.309060
  C      -1.079615     -5.412323      3.471730
  C      -1.223877     -6.891385      3.043600
  H      -0.112811     -5.276120      3.987228
  H      -1.045585     -4.770370      2.581323
  H      -1.057247     -7.534611      3.920829
  H      -0.395912     -7.100165      2.338687
  H      -4.724230     -8.240964      4.890114
  H      -3.235674     -7.354354      5.212008
  H      -4.142661     -8.520295      2.526085
  H      -2.794116     -9.059764      3.542030
  H      -4.417105     -5.761865      0.047471
  H      -5.015370     -6.500400      1.544446
  H      -2.058050     -6.293507      0.703091
  H      -3.091484     -7.722870      0.503631
  C      -3.268700     -3.692453      1.302930
  C      -3.093534     -3.299400     -0.039659
  C      -2.454404     -2.089051     -0.255364
  C      -2.039118     -1.291303      0.828399
  C      -2.228705     -1.760316      2.128196
  C      -1.737550     -1.072853      3.363693
  O      -1.342933     -1.691209      4.327458
  C      -1.784197      0.482565      3.376677
  O      -1.951667      1.179696      2.422800
  Br     -1.540640      1.197066      5.177557
  N      -2.764065     -2.979289      2.333513
  C      -5.963465     -6.054279      4.206423
  C      -7.053476     -6.933818      4.437066
  C      -8.331898     -6.416286      4.399085
  C      -8.541048     -5.056510      4.112667
  C      -7.439827     -4.235250      3.871360
  C      -7.784322     -2.843450      3.445420
  O      -8.748066     -2.257856      3.896011
  C      -6.944629     -2.189900      2.326713
  O      -5.775943     -2.361427      2.151012
  Br     -7.998640     -0.951779      1.245648
  N      -6.181960     -4.720172      3.946685
  C      -2.268852     -5.149998      5.639286
  C      -1.353781     -5.688836      6.566936
  C      -1.790575     -5.887761      7.866860
  C      -3.106648     -5.569218      8.229102
  C      -3.938438     -4.974693      7.279853
  C      -5.338360     -4.643890      7.693750
  O      -6.002534     -5.390079      8.380229
  C      -5.856940     -3.221834      7.362952
  O      -5.135577     -2.269896      7.278677
  Br     -7.789132     -3.111106      7.268982
  N      -3.520354     -4.756355      6.020582
  H      -3.494431     -3.895548     -0.857648
  H      -2.296054     -1.728092     -1.272382
  H      -1.541252     -0.340194      0.659317
  H      -6.874106     -7.988733      4.638355
  H      -9.189254     -7.067557      4.574776
  H      -9.540492     -4.634359      4.034427
  H      -0.336705     -5.932368      6.262995
  H      -1.111050     -6.306315      8.610344
  H      -3.488178     -5.757612      9.230711
  N      -4.268011     -2.623222      4.504417
  H      -4.458586     -2.018775      5.309628
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.379565523019
  N      -3.957555     -4.738907      1.825988
  C      -4.166014     -5.962517      1.096305
  C      -2.891232     -6.857379      1.158718
  N      -2.508027     -7.261458      2.481602
  C      -3.365837     -8.167684      3.210032
  C      -4.021460     -7.530657      4.447669
  N      -4.659790     -6.280316      4.122784
  Mo     -4.005260     -4.236776      3.829767
  N      -2.160590     -4.947164      4.308820
  C      -1.076763     -5.421197      3.473146
  C      -1.229374     -6.900100      3.048068
  H      -0.109743     -5.288034      3.988634
  H      -1.040277     -4.780967      2.581489
  H      -1.067630     -7.542404      3.926888
  H      -0.402839     -7.116524      2.343743
  H      -4.737739     -8.241484      4.890327
  H      -3.248266     -7.356133      5.214913
  H      -4.153391     -8.517830      2.525969
  H      -2.807150     -9.063955      3.541369
  H      -4.408225     -5.762899      0.039068
  H      -5.017005     -6.499863      1.532866
  H      -2.055187     -6.303752      0.705655
  H      -3.090786     -7.731771      0.507401
  C      -3.264139     -3.694371      1.301520
  C      -3.085772     -3.292872     -0.038169
  C      -2.446031     -2.081755     -0.246516
  C      -2.032718     -1.288962      0.841559
  C      -2.225790     -1.765371      2.138032
  C      -1.739414     -1.084028      3.378652
  O      -1.340415     -1.704905      4.338611
  C      -1.793697      0.472922      3.399879
  O      -1.962660      1.173347      2.448814
  Br     -1.555973      1.178437      5.204614
  N      -2.760999     -2.985391      2.335877
  C      -5.973831     -6.053532      4.195188
  C      -7.068319     -6.926686      4.422077
  C      -8.344324     -6.401117      4.381648
  C      -8.546571     -5.039344      4.100386
  C      -7.438802     -4.226428      3.859537
  C      -7.767735     -2.826411      3.446970
  O      -8.696640     -2.217951      3.937091
  C      -6.960451     -2.195081      2.289780
  O      -5.798756     -2.373885      2.080974
  Br     -8.050429     -0.980346      1.216972
  N      -6.186236     -4.720780      3.928707
  C      -2.259749     -5.142653      5.641255
  C      -1.334031     -5.671204      6.564720
  C      -1.756323     -5.861067      7.870511
  C      -3.070795     -5.546132      8.241559
  C      -3.913935     -4.964881      7.294287
  C      -5.314962     -4.650431      7.715878
  O      -5.960536     -5.396691      8.419692
  C      -5.860503     -3.241056      7.371236
  O      -5.156836     -2.278305      7.265005
  Br     -7.795545     -3.166160      7.296303
  N      -3.509574     -4.750780      6.029379
  H      -3.485098     -3.884253     -0.860428
  H      -2.285927     -1.716275     -1.261633
  H      -1.534529     -0.336980      0.678561
  H      -6.896345     -7.982791      4.623741
  H      -9.205245     -7.048337      4.554868
  H      -9.543966     -4.611457      4.027637
  H      -0.319596     -5.915603      6.252900
  H      -1.067532     -6.271156      8.610144
  H      -3.444078     -5.730023      9.247065
  N      -4.296786     -2.636574      4.477637
  H      -4.538037     -2.030428      5.267793
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.380596676112
  N      -3.955090     -4.741345      1.821798
  C      -4.164595     -5.964064      1.090327
  C      -2.893728     -6.863149      1.159901
  N      -2.518267     -7.260785      2.487274
  C      -3.377183     -8.170008      3.211404
  C      -4.032988     -7.534645      4.449401
  N      -4.668203     -6.282247      4.123461
  Mo     -4.003256     -4.254340      3.825874
  N      -2.157301     -4.952939      4.309702
  C      -1.074686     -5.431257      3.474736
  C      -1.235848     -6.909701      3.051795
  H      -0.106931     -5.301832      3.989543
  H      -1.036263     -4.792041      2.582296
  H      -1.078331     -7.551525      3.931766
  H      -0.411407     -7.133480      2.347206
  H      -4.752100     -8.243885      4.890033
  H      -3.261330     -7.360538      5.218235
  H      -4.165225     -8.515707      2.525598
  H      -2.820576     -9.068911      3.539278
  H      -4.400794     -5.762397      0.032146
  H      -5.020043     -6.497950      1.522647
  H      -2.054100     -6.313817      0.708207
  H      -3.092841     -7.739931      0.511600
  C      -3.260987     -3.695057      1.300889
  C      -3.080706     -3.283979     -0.035592
  C      -2.439710     -2.072449     -0.236756
  C      -2.026744     -1.285666      0.855432
  C      -2.222229     -1.769966      2.148541
  C      -1.738886     -1.096280      3.394539
  O      -1.337866     -1.721234      4.350621
  C      -1.805280      0.461519      3.427975
  O      -1.978218      1.167541      2.481982
  Br     -1.577030      1.153963      5.239133
  N      -2.757917     -2.990690      2.338626
  C      -5.984794     -6.054578      4.183859
  C      -7.083485     -6.921936      4.405619
  C      -8.357157     -6.388600      4.361939
  C      -8.552237     -5.024994      4.085809
  C      -7.438277     -4.220087      3.846267
  C      -7.750513     -2.811829      3.446576
  O      -8.644756     -2.182402      3.971925
  C      -6.974603     -2.200933      2.255091
  O      -5.820904     -2.387291      2.013348
  Br     -8.098375     -1.005780      1.193778
  N      -6.190760     -4.723517      3.909933
  C      -2.250268     -5.136728      5.644726
  C      -1.313197     -5.654201      6.563092
  C      -1.720506     -5.833983      7.874991
  C      -3.032566     -5.520865      8.255427
  C      -3.887983     -4.953787      7.310658
  C      -5.287507     -4.647309      7.742686
  O      -5.916231     -5.387762      8.467725
  C      -5.861160     -3.257475      7.366434
  O      -5.177623     -2.285300      7.223961
  Br     -7.799239     -3.220278      7.312060
  N      -3.498193     -4.746492      6.039474
  H      -3.479543     -3.869762     -0.862257
  H      -2.278785     -1.702206     -1.250053
  H      -1.527626     -0.333176      0.698299
  H      -6.918871     -7.979158      4.607950
  H      -9.221593     -7.032015      4.532124
  H      -9.547480     -4.591172      4.017888
  H      -0.301736     -5.899439      6.242361
  H      -1.022244     -6.234290      8.611130
  H      -3.396369     -5.697116      9.265831
  N      -4.321965     -2.650700      4.454212
  H      -4.606560     -2.043571      5.229053
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.381478852134
  N      -3.953305     -4.743001      1.818466
  C      -4.164267     -5.964877      1.085311
  C      -2.897530     -6.868125      1.162448
  N      -2.529987     -7.257792      2.494766
  C      -3.389064     -8.170782      3.214717
  C      -4.044836     -7.537295      4.453391
  N      -4.676954     -6.282914      4.126370
  Mo     -4.001148     -4.271454      3.822586
  N      -2.153343     -4.957865      4.311569
  C      -1.072522     -5.440288      3.476977
  C      -1.242927     -6.918156      3.056179
  H      -0.103717     -5.315095      3.990542
  H      -1.032511     -4.801991      2.583828
  H      -1.089315     -7.559302      3.937335
  H      -0.421333     -7.149740      2.350822
  H      -4.766976     -8.244762      4.891883
  H      -3.274550     -7.363845      5.223606
  H      -4.177725     -8.512526      2.527624
  H      -2.833840     -9.071875      3.538861
  H      -4.394406     -5.761265      0.026231
  H      -5.024153     -6.495129      1.513526
  H      -2.054428     -6.323539      0.711525
  H      -3.096552     -7.747737      0.517964
  C      -3.259608     -3.694725      1.300190
  C      -3.078931     -3.273761     -0.033064
  C      -2.436702     -2.061798     -0.227609
  C      -2.022462     -1.281698      0.868344
  C      -2.218803     -1.773912      2.158253
  C      -1.736954     -1.107732      3.408898
  O      -1.328828     -1.736541      4.359130
  C      -1.807371      0.450433      3.450398
  O      -1.984058      1.160297      2.508197
  Br     -1.574551      1.133856      5.264755
  N      -2.755565     -2.994954      2.340912
  C      -5.996328     -6.055198      4.172536
  C      -7.098797     -6.917485      4.388465
  C      -8.370296     -6.376908      4.340671
  C      -8.558570     -5.011943      4.068392
  C      -7.439000     -4.214583      3.829812
  C      -7.734322     -2.798996      3.440627
  O      -8.594152     -2.150039      3.997209
  C      -6.988083     -2.207003      2.218916
  O      -5.843305     -2.400805      1.945019
  Br     -8.143119     -1.027775      1.171650
  N      -6.196153     -4.726341      3.889201
  C      -2.240085     -5.128576      5.649333
  C      -1.291443     -5.633473      6.562864
  C      -1.684640     -5.803390      7.880430
  C      -2.995140     -5.494726      8.268817
  C      -3.862987     -4.942550      7.326450
  C      -5.263619     -4.653266      7.766210
  O      -5.869560     -5.390104      8.514041
  C      -5.868758     -3.282985      7.370221
  O      -5.209365     -2.298342      7.203748
  Br     -7.808951     -3.288790      7.333894
  N      -3.486724     -4.741080      6.049779
  H      -3.478209     -3.853530     -0.863802
  H      -2.276216     -1.686663     -1.239112
  H      -1.522460     -0.328746      0.716677
  H      -6.941207     -7.975420      4.592485
  H      -9.237925     -7.016766      4.507802
  H      -9.551570     -4.572390      4.004257
  H      -0.282898     -5.878599      6.233330
  H      -0.977712     -6.193636      8.613620
  H      -3.350512     -5.665828      9.283087
  N      -4.343520     -2.665083      4.430393
  H      -4.664921     -2.056615      5.189582
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.382239318436
  N      -3.952207     -4.744051      1.816749
  C      -4.165622     -5.964545      1.081042
  C      -2.903590     -6.872586      1.165047
  N      -2.544008     -7.253968      2.502314
  C      -3.402203     -8.171970      3.217533
  C      -4.057068     -7.541478      4.458094
  N      -4.685663     -6.284538      4.131419
  Mo     -3.998248     -4.289246      3.821099
  N      -2.149042     -4.964445      4.314302
  C      -1.070867     -5.450874      3.478988
  C      -1.251376     -6.927737      3.059283
  H      -0.100574     -5.330893      3.990668
  H      -1.029381     -4.812891      2.585528
  H      -1.101128     -7.568932      3.940996
  H      -0.433581     -7.166993      2.352102
  H      -4.782145     -8.247373      4.894194
  H      -3.287435     -7.369773      5.229188
  H      -4.191858     -8.509490      2.529474
  H      -2.847762     -9.075289      3.536833
  H      -4.389900     -5.758247      0.021314
  H      -5.030135     -6.490992      1.504962
  H      -2.056922     -6.333124      0.714680
  H      -3.103149     -7.754917      0.524398
  C      -3.259765     -3.693403      1.300445
  C      -3.080532     -3.261662     -0.029440
  C      -2.436343     -2.049692     -0.217565
  C      -2.018699     -1.277365      0.881994
  C      -2.214523     -1.778102      2.168641
  C      -1.731417     -1.121160      3.424057
  O      -1.322106     -1.756351      4.369303
  C      -1.814207      0.435955      3.480881
  O      -1.998863      1.153574      2.546251
  Br     -1.586631      1.102997      5.302405
  N      -2.753093     -2.998985      2.343743
  C      -6.007862     -6.057343      4.161177
  C      -7.113543     -6.915557      4.369906
  C      -8.383178     -6.368871      4.316467
  C      -8.565016     -5.002907      4.047487
  C      -7.440248     -4.212134      3.811072
  C      -7.718806     -2.789800      3.431893
  O      -8.545957     -2.123560      4.015848
  C      -6.999914     -2.214205      2.184912
  O      -5.864606     -2.415199      1.880304
  Br     -8.182793     -1.045722      1.154431
  N      -6.201568     -4.731122      3.867510
  C      -2.228453     -5.122176      5.654787
  C      -1.268500     -5.614657      6.563223
  C      -1.647876     -5.773244      7.886328
  C      -2.955793     -5.465846      8.283304
  C      -3.835809     -4.928529      7.343443
  C      -5.234368     -4.645516      7.793467
  O      -5.821345     -5.371344      8.567058
  C      -5.869548     -3.301097      7.361296
  O      -5.234561     -2.307143      7.160480
  Br     -7.810805     -3.349897      7.338655
  N      -3.473457     -4.736453      6.060864
  H      -3.481793     -3.834427     -0.864175
  H      -2.277455     -1.669237     -1.227294
  H      -1.516988     -0.324503      0.735579
  H      -6.962181     -7.973959      4.576165
  H      -9.253769     -7.005695      4.479723
  H      -9.555799     -4.557908      3.985625
  H      -0.263064     -5.860179      6.224829
  H      -0.932613     -6.152797      8.617027
  H      -3.301494     -5.628067      9.302391
  N      -4.360643     -2.679905      4.410559
  H      -4.709915     -2.069979      5.156268
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.382899178821
  N      -3.952395     -4.744457      1.816368
  C      -4.168457     -5.963347      1.077597
  C      -2.911073     -6.875743      1.168763
  N      -2.559516     -7.247296      2.511515
  C      -3.415641     -8.171538      3.221930
  C      -4.069387     -7.544770      4.465034
  N      -4.694856     -6.285416      4.139271
  Mo     -3.996055     -4.306441      3.820784
  N      -2.144904     -4.969724      4.318141
  C      -1.069489     -5.459642      3.481729
  C      -1.260534     -6.935311      3.062958
  H      -0.097679     -5.344984      3.991429
  H      -1.026697     -4.821844      2.588025
  H      -1.113212     -7.576638      3.945119
  H      -0.447264     -7.182398      2.353272
  H      -4.797055     -8.249311      4.898963
  H      -3.299905     -7.374910      5.236478
  H      -4.206381     -8.505408      2.533282
  H      -2.860891     -9.076589      3.535919
  H      -4.386987     -5.753972      0.017360
  H      -5.037515     -6.486157      1.497136
  H      -2.061006     -6.341364      0.718707
  H      -3.110720     -7.761379      0.532595
  C      -3.262640     -3.690742      1.301916
  C      -3.086661     -3.247910     -0.024678
  C      -2.441067     -2.035581     -0.206691
  C      -2.018487     -1.271635      0.896320
  C      -2.211862     -1.781496      2.179737
  C      -1.726142     -1.133460      3.439009
  O      -1.306245     -1.774668      4.375533
  C      -1.805104      0.422955      3.503601
  O      -1.995288      1.145037      2.573528
  Br     -1.557161      1.082137      5.325721
  N      -2.752429     -3.002026      2.347646
  C      -6.019870     -6.059994      4.149872
  C      -7.127887     -6.915559      4.350381
  C      -8.396277     -6.364398      4.289468
  C      -8.572998     -4.997851      4.022560
  C      -7.443740     -4.212312      3.788990
  C      -7.706604     -2.784188      3.418528
  O      -8.503148     -2.102943      4.026379
  C      -7.012652     -2.222543      2.150481
  O      -5.886913     -2.430205      1.817563
  Br     -8.219390     -1.060446      1.138207
  N      -6.208553     -4.736913      3.844334
  C      -2.216430     -5.113810      5.661225
  C      -1.245545     -5.592726      6.565332
  C      -1.612364     -5.740341      7.893361
  C      -2.918551     -5.436550      8.297770
  C      -3.810386     -4.914880      7.359849
  C      -5.208802     -4.645116      7.817869
  O      -5.773045     -5.360419      8.617911
  C      -5.876317     -3.326395      7.358600
  O      -5.268028     -2.320519      7.137115
  Br     -7.816880     -3.424115      7.341036
  N      -3.460497     -4.731231      6.072304
  H      -3.490826     -3.813351     -0.863116
  H      -2.285310     -1.649191     -1.214649
  H      -1.515608     -0.318466      0.755072
  H      -6.981465     -7.974030      4.559898
  H      -9.269305     -6.999083      4.448198
  H      -9.561924     -4.548436      3.961050
  H      -0.242619     -5.837449      6.219118
  H      -0.889366     -6.108978      8.622084
  H      -3.255432     -5.591909      9.320905
  N      -4.376112     -2.694688      4.393007
  H      -4.746218     -2.082462      5.126816
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.383482271141
  N      -3.952499     -4.744638      1.816336
  C      -4.172680     -5.961588      1.074327
  C      -2.920882     -6.879112      1.172873
  N      -2.577594     -7.239659      2.521459
  C      -3.431084     -8.170392      3.227146
  C      -4.082379     -7.547685      4.473837
  N      -4.703854     -6.285479      4.149816
  Mo     -3.992245     -4.322756      3.820999
  N      -2.139438     -4.975673      4.321754
  C      -1.067841     -5.469910      3.483423
  C      -1.271352     -6.944039      3.065744
  H      -0.094267     -5.361554      3.990608
  H      -1.023596     -4.832315      2.589515
  H      -1.126770     -7.585752      3.948051
  H      -0.464046     -7.199870      2.352561
  H      -4.812338     -8.250655      4.906168
  H      -3.312048     -7.380390      5.244699
  H      -4.223430     -8.500323      2.538511
  H      -2.875848     -9.077146      3.535154
  H      -4.385599     -5.749002      0.013779
  H      -5.046682     -6.479894      1.489647
  H      -2.067069     -6.350807      0.722840
  H      -3.120972     -7.768457      0.542111
  C      -3.265817     -3.687960      1.303323
  C      -3.094778     -3.234430     -0.020250
  C      -2.446760     -2.022628     -0.197151
  C      -2.016802     -1.267284      0.908488
  C      -2.206802     -1.785703      2.188949
  C      -1.714756     -1.147860      3.451505
  O      -1.298222     -1.797520      4.383681
  C      -1.805344      0.406102      3.534572
  O      -2.006832      1.137574      2.614244
  Br     -1.560433      1.045847      5.363956
  N      -2.750477     -3.005209      2.350639
  C      -6.031215     -6.061725      4.138839
  C      -7.141223     -6.915155      4.330577
  C      -8.408531     -6.360855      4.259822
  C      -8.580524     -4.994227      3.993436
  C      -7.446961     -4.213255      3.763771
  C      -7.695180     -2.780334      3.400944
  O      -8.462869     -2.085707      4.029766
  C      -7.022991     -2.230088      2.116379
  O      -5.906781     -2.444592      1.758001
  Br     -8.248994     -1.069157      1.123469
  N      -6.214818     -4.742234      3.820056
  C      -2.201684     -5.105793      5.667166
  C      -1.220686     -5.571452      6.567451
  C      -1.575403     -5.707071      7.899987
  C      -2.879405     -5.405372      8.311973
  C      -3.782091     -4.899038      7.375765
  C      -5.179191     -4.638493      7.841930
  O      -5.722657     -5.338570      8.669621
  C      -5.876358     -3.346867      7.353364
  O      -5.293426     -2.330171      7.114150
  Br     -7.814503     -3.493831      7.332985
  N      -3.444332     -4.725592      6.083470
  H      -3.503552     -3.792143     -0.861581
  H      -2.295016     -1.630623     -1.203438
  H      -1.511506     -0.314926      0.771405
  H      -6.998971     -7.973182      4.544705
  H      -9.283746     -6.993662      4.413378
  H      -9.567659     -4.541131      3.929903
  H      -0.220285     -5.816007      6.214299
  H      -0.845089     -6.064876      8.626715
  H      -3.207092     -5.552453      9.339217
  N      -4.386384     -2.709311      4.378203
  H      -4.769108     -2.093459      5.102488
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.384023178696
  N      -3.954418     -4.744112      1.818533
  C      -4.178402     -5.958505      1.071964
  C      -2.931838     -6.880504      1.177223
  N      -2.596757     -7.229668      2.531942
  C      -3.446398     -8.168884      3.231902
  C      -4.095381     -7.552091      4.483220
  N      -4.713963     -6.287230      4.162789
  Mo     -3.990466     -4.339315      3.823923
  N      -2.135713     -4.981497      4.327088
  C      -1.067552     -5.478525      3.486077
  C      -1.282877     -6.950798      3.068551
  H      -0.092328     -5.376115      3.991009
  H      -1.022231     -4.840393      2.592416
  H      -1.140258     -7.593537      3.950528
  H      -0.481947     -7.214538      2.351060
  H      -4.826777     -8.254637      4.913755
  H      -3.323774     -7.387680      5.253183
  H      -4.240389     -8.494962      2.543243
  H      -2.889523     -9.077150      3.532789
  H      -4.385999     -5.741726      0.011305
  H      -5.057187     -6.472952      1.482609
  H      -2.074520     -6.357503      0.727525
  H      -3.131397     -7.773787      0.551724
  C      -3.272046     -3.683188      1.308112
  C      -3.107250     -3.218209     -0.012378
  C      -2.458079     -2.006141     -0.183849
  C      -2.020613     -1.259799      0.924681
  C      -2.205927     -1.787859      2.201928
  C      -1.708658     -1.159307      3.467272
  O      -1.281636     -1.815970      4.390006
  C      -1.785574      0.394198      3.555951
  O      -1.991931      1.129705      2.639739
  Br     -1.506822      1.028824      5.382373
  N      -2.751673     -3.006873      2.357379
  C      -6.043311     -6.066993      4.127379
  C      -7.153955     -6.920651      4.308332
  C      -8.421189     -6.365976      4.225012
  C      -8.590587     -4.999382      3.959030
  C      -7.453823     -4.220430      3.736133
  C      -7.689982     -2.783077      3.382054
  O      -8.433878     -2.079467      4.028856
  C      -7.036258     -2.239532      2.085692
  O      -5.928500     -2.459884      1.705981
  Br     -8.276433     -1.075783      1.111663
  N      -6.223518     -4.751238      3.795641
  C      -2.187988     -5.098955      5.674647
  C      -1.197625     -5.551396      6.571500
  C      -1.541115     -5.675594      7.908165
  C      -2.842827     -5.375416      8.327791
  C      -3.755799     -4.884062      7.393135
  C      -5.150205     -4.626572      7.868206
  O      -5.676094     -5.307386      8.723079
  C      -5.875966     -3.365203      7.344299
  O      -5.317692     -2.338925      7.088849
  Br     -7.809891     -3.563876      7.311403
  N      -3.429543     -4.721839      6.096420
  H      -3.520835     -3.768157     -0.856645
  H      -2.311547     -1.607399     -1.188360
  H      -1.514367     -0.307099      0.792239
  H      -7.013806     -7.978037      4.527447
  H      -9.297807     -6.998674      4.371588
  H      -9.576814     -4.544480      3.891225
  H      -0.199011     -5.795103      6.212521
  H      -0.803416     -6.022433      8.632931
  H      -3.161016     -5.513079      9.359396
  N      -4.398052     -2.725393      4.371331
  H      -4.786612     -2.105304      5.089020
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.384559397291
  N      -3.956054     -4.743260      1.820569
  C      -4.185262     -5.955046      1.069935
  C      -2.944901     -6.882206      1.182489
  N      -2.618357     -7.218542      2.543848
  C      -3.464459     -8.165407      3.238619
  C      -4.109659     -7.553921      4.495115
  N      -4.724658     -6.286243      4.178563
  Mo     -3.987428     -4.353559      3.826758
  N      -2.130856     -4.986551      4.331497
  C      -1.067084     -5.487814      3.487504
  C      -1.296325     -6.958167      3.071599
  H      -0.090107     -5.391916      3.989807
  H      -1.020560     -4.849812      2.593706
  H      -1.155969     -7.601396      3.953572
  H      -0.503063     -7.231487      2.349401
  H      -4.842250     -8.255564      4.924794
  H      -3.335955     -7.392809      5.263328
  H      -4.260774     -8.487063      2.550622
  H      -2.906520     -9.075389      3.532149
  H      -4.387681     -5.734506      0.009229
  H      -5.069230     -6.464403      1.476382
  H      -2.083669     -6.365680      0.732819
  H      -3.144148     -7.780069      0.563617
  C      -3.277682     -3.678672      1.312748
  C      -3.119813     -3.203868     -0.005237
  C      -2.468584     -1.992460     -0.172738
  C      -2.022039     -1.254487      0.937624
  C      -2.202548     -1.790458      2.212276
  C      -1.697025     -1.171367      3.479197
  O      -1.274387     -1.836174      4.398326
  C      -1.769386      0.380898      3.579526
  O      -1.982993      1.123216      2.670357
  Br     -1.475770      1.002895      5.407669
  N      -2.751563     -3.008435      2.363161
  C      -6.055063     -6.069391      4.116435
  C      -7.166011     -6.923749      4.286449
  C      -8.433145     -6.370151      4.187929
  C      -8.600411     -5.004159      3.920114
  C      -7.460864     -4.226517      3.705004
  C      -7.687677     -2.785936      3.357813
  O      -8.412826     -2.076142      4.018707
  C      -7.047907     -2.246194      2.054038
  O      -5.947342     -2.472796      1.657839
  Br     -8.296466     -1.076002      1.096819
  N      -6.231788     -4.757688      3.770576
  C      -2.171621     -5.090574      5.680910
  C      -1.172058     -5.528910      6.574601
  C      -1.504004     -5.641582      7.915130
  C      -2.803545     -5.344266      8.342538
  C      -3.726661     -4.868408      7.409513
  C      -5.119542     -4.620019      7.892403
  O      -5.624461     -5.280298      8.775725
  C      -5.874736     -3.387795      7.342080
  O      -5.343159     -2.347853      7.084994
  Br     -7.801047     -3.645888      7.285130
  N      -3.411666     -4.716697      6.108891
  H      -3.539293     -3.746596     -0.851239
  H      -2.327328     -1.587946     -1.175655
  H      -1.513630     -0.302583      0.808412
  H      -7.027324     -7.979895      4.512203
  H      -9.310820     -7.003006      4.327003
  H      -9.585838     -4.548493      3.845639
  H      -0.175058     -5.771560      6.210566
  H      -0.758685     -5.977636      8.637151
  H      -3.112415     -5.474155      9.377911
  N      -4.406243     -2.740737      4.367407
  H      -4.794377     -2.114176      5.079673
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.385135153774
  N      -3.958520     -4.741593      1.823726
  C      -4.193375     -5.950369      1.068577
  C      -2.959576     -6.882828      1.187905
  N      -2.641706     -7.206512      2.556112
  C      -3.484598     -8.160965      3.245499
  C      -4.125233     -7.555257      4.507950
  N      -4.737172     -6.284925      4.196575
  Mo     -3.985379     -4.366274      3.831475
  N      -2.127076     -4.991631      4.336178
  C      -1.067978     -5.496933      3.488560
  C      -1.311485     -6.965274      3.074746
  H      -0.089281     -5.407435      3.988203
  H      -1.020527     -4.859046      2.594637
  H      -1.173250     -7.608924      3.956744
  H      -0.526482     -7.248468      2.347549
  H      -4.858273     -8.256619      4.937099
  H      -3.348879     -7.397881      5.273935
  H      -4.283736     -8.477477      2.558421
  H      -2.925933     -9.073040      3.530978
  H      -4.390938     -5.725824      0.007937
  H      -5.082662     -6.454324      1.470774
  H      -2.094244     -6.372822      0.738645
  H      -3.158122     -7.785357      0.575825
  C      -3.283790     -3.673358      1.319782
  C      -3.132683     -3.189811      0.003865
  C      -2.479496     -1.979233     -0.160242
  C      -2.024366     -1.248877      0.951709
  C      -2.200683     -1.791631      2.224109
  C      -1.687573     -1.180931      3.491961
  O      -1.272659     -1.853034      4.409579
  C      -1.744678      0.371393      3.598703
  O      -1.961079      1.118959      2.694367
  Br     -1.428379      0.984967      5.425628
  N      -2.752741     -3.008843      2.371363
  C      -6.067575     -6.072344      4.105513
  C      -7.177570     -6.929526      4.263015
  C      -8.445165     -6.379984      4.146189
  C      -8.612047     -5.014919      3.875423
  C      -7.471086     -4.235995      3.670953
  C      -7.694163     -2.793239      3.329907
  O      -8.409745     -2.082843      4.000531
  C      -7.061346     -2.251116      2.025339
  O      -5.965172     -2.483142      1.620290
  Br     -8.310176     -1.070196      1.081133
  N      -6.241827     -4.764611      3.746055
  C      -2.154826     -5.083488      5.687245
  C      -1.146144     -5.507588      6.577414
  C      -1.465801     -5.609177      7.921775
  C      -2.762502     -5.313973      8.358087
  C      -3.695770     -4.852989      7.427381
  C      -5.085418     -4.608217      7.919840
  O      -5.571441     -5.243736      8.831647
  C      -5.869724     -3.409009      7.338575
  O      -5.366252     -2.354987      7.082252
  Br     -7.784355     -3.733189      7.246151
  N      -3.392744     -4.712841      6.122810
  H      -3.557979     -3.726221     -0.843279
  H      -2.343123     -1.569224     -1.161628
  H      -1.514020     -0.297720      0.825228
  H      -7.038480     -7.984049      4.496119
  H      -9.323026     -7.014536      4.276079
  H      -9.597366     -4.560567      3.791617
  H      -0.150429     -5.748792      6.208771
  H      -0.711977     -5.934465      8.639921
  H      -3.061192     -5.435108      9.397477
  N      -4.414418     -2.757336      4.372890
  H      -4.794358     -2.122222      5.081940
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.385781641886
  N      -3.961622     -4.739810      1.827193
  C      -4.202062     -5.945501      1.067639
  C      -2.974951     -6.883075      1.193339
  N      -2.665673     -7.194686      2.568399
  C      -3.506605     -8.155223      3.253080
  C      -4.142199     -7.554468      4.521319
  N      -4.752002     -6.282015      4.215330
  Mo     -3.984756     -4.376808      3.837004
  N      -2.124804     -4.996062      4.339874
  C      -1.070264     -5.505278      3.488605
  C      -1.327868     -6.971938      3.078377
  H      -0.090047     -5.421406      3.985724
  H      -1.022334     -4.868118      2.594149
  H      -1.191867     -7.615166      3.960993
  H      -0.551197     -7.265536      2.346620
  H      -4.874974     -8.255989      4.950469
  H      -3.363148     -7.400626      5.284946
  H      -4.308902     -8.466106      2.567168
  H      -2.948176     -9.069765      3.530834
  H      -4.395181     -5.717249      0.007079
  H      -5.096657     -6.443746      1.465725
  H      -2.105391     -6.379538      0.744954
  H      -3.172292     -7.790327      0.588232
  C      -3.289229     -3.668622      1.328789
  C      -3.142848     -3.178703      0.014190
  C      -2.487667     -1.969262     -0.147139
  C      -2.026103     -1.244882      0.966344
  C      -2.200354     -1.792049      2.237158
  C      -1.681687     -1.187685      3.505251
  O      -1.282469     -1.865257      4.426134
  C      -1.714265      0.366056      3.612813
  O      -1.927573      1.117390      2.710798
  Br     -1.374163      0.974584      5.436942
  N      -2.755475     -3.008814      2.381942
  C      -6.081232     -6.074511      4.094177
  C      -7.188888     -6.936678      4.237832
  C      -8.457371     -6.393727      4.100590
  C      -8.625487     -5.029628      3.826159
  C      -7.484484     -4.247072      3.634598
  C      -7.709536     -2.802899      3.299226
  O      -8.427074     -2.098329      3.974214
  C      -7.076914     -2.252766      1.999598
  O      -5.981491     -2.490023      1.594511
  Br     -8.316710     -1.056339      1.064354
  N      -6.254163     -4.770495      3.722258
  C      -2.137972     -5.076935      5.692364
  C      -1.119602     -5.485918      6.578159
  C      -1.425750     -5.577961      7.926415
  C      -2.719276     -5.285832      8.372851
  C      -3.663136     -4.839250      7.445501
  C      -5.048807     -4.596363      7.948286
  O      -5.516695     -5.204751      8.887891
  C      -5.860191     -3.429688      7.339307
  O      -5.385596     -2.359912      7.093144
  Br     -7.758266     -3.823266      7.199123
  N      -3.373020     -4.710182      6.137181
  H      -3.572694     -3.710644     -0.833464
  H      -2.354258     -1.554742     -1.147101
  H      -1.513922     -0.294567      0.841980
  H      -7.047691     -7.989259      4.478480
  H      -9.334513     -7.031340      4.219900
  H      -9.611316     -4.578597      3.731135
  H      -0.124753     -5.724300      6.205043
  H      -0.662103     -5.892457      8.638972
  H      -3.007299     -5.398814      9.416137
  N      -4.424949     -2.775562      4.387978
  H      -4.789805     -2.129039      5.094462
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.386495471836
  N      -3.965355     -4.738871      1.830205
  C      -4.210651     -5.941545      1.066606
  C      -2.990150     -6.884071      1.198147
  N      -2.688819     -7.185106      2.579501
  C      -3.529741     -8.148933      3.260851
  C      -4.160455     -7.551376      4.533648
  N      -4.769533     -6.277582      4.232301
  Mo     -3.986470     -4.385987      3.842428
  N      -2.124888     -5.000210      4.341914
  C      -1.074374     -5.513047      3.487390
  C      -1.344884     -6.978650      3.082310
  H      -0.092862     -5.433659      3.982120
  H      -1.026562     -4.877470      2.591806
  H      -1.211376     -7.620289      3.966401
  H      -0.575692     -7.282734      2.347187
  H      -4.892440     -8.253554      4.963033
  H      -3.379482     -7.400159      5.295483
  H      -4.335215     -8.454013      2.576104
  H      -2.973000     -9.066343      3.532182
  H      -4.399515     -5.710129      0.005999
  H      -5.110493     -6.433992      1.460461
  H      -2.116347     -6.386862      0.751015
  H      -3.186258     -7.795763      0.599767
  C      -3.292878     -3.665428      1.339639
  C      -3.146312     -3.171958      0.025715
  C      -2.489314     -1.963677     -0.132403
  C      -2.026397     -1.243113      0.983456
  C      -2.203053     -1.791862      2.253234
  C      -1.684224     -1.190915      3.521784
  O      -1.309906     -1.870635      4.451796
  C      -1.682711      0.365597      3.623001
  O      -1.884467      1.118637      2.719869
  Br     -1.321088      0.973078      5.443493
  N      -2.760859     -3.008797      2.395773
  C      -6.096866     -6.075905      4.081503
  C      -7.200798     -6.944957      4.209978
  C      -8.470441     -6.410420      4.051610
  C      -8.641227     -5.047270      3.773567
  C      -7.501448     -4.259168      3.596320
  C      -7.734339     -2.814413      3.265226
  O      -8.461916     -2.120944      3.941327
  C      -7.094600     -2.250527      1.975958
  O      -5.996614     -2.493627      1.579566
  Br     -8.315992     -1.034811      1.045563
  N      -6.269597     -4.775265      3.698825
  C      -2.122245     -5.071339      5.695662
  C      -1.092346     -5.464528      6.574584
  C      -1.382353     -5.548929      7.927194
  C      -2.671985     -5.260686      8.386109
  C      -3.627986     -4.827598      7.464476
  C      -5.008057     -4.582557      7.979686
  O      -5.459229     -5.162806      8.945245
  C      -5.842560     -3.446040      7.347448
  O      -5.395936     -2.361038      7.115831
  Br     -7.721183     -3.904448      7.156254
  N      -3.353505     -4.709120      6.152212
  H      -3.577172     -3.702002     -0.822579
  H      -2.354834     -1.545889     -1.130892
  H      -1.512829     -0.293408      0.861376
  H      -7.056273     -7.995547      4.457368
  H      -9.345944     -7.052361      4.159066
  H      -9.628157     -4.601465      3.666192
  H      -0.098529     -5.698467      6.195541
  H      -0.606926     -5.852582      8.631645
  H      -2.948181     -5.365816      9.433412
  N      -4.442786     -2.797621      4.411541
  H      -4.791144     -2.136548      5.112503
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.387081933390
  N      -3.967742     -4.738546      1.831772
  C      -4.217669     -5.938364      1.064271
  C      -3.003991     -6.886644      1.203216
  N      -2.711390     -7.176259      2.590845
  C      -3.552095     -8.143859      3.268194
  C      -4.178816     -7.549437      4.544912
  N      -4.785890     -6.273755      4.246829
  Mo     -3.987408     -4.398527      3.845784
  N      -2.123405     -5.005942      4.345194
  C      -1.077450     -5.523027      3.487484
  C      -1.361312     -6.987178      3.086568
  H      -0.094119     -5.449343      3.979225
  H      -1.029251     -4.888741      2.590884
  H      -1.230956     -7.627668      3.971996
  H      -0.599244     -7.301698      2.348320
  H      -4.911202     -8.251408      4.973897
  H      -3.396546     -7.400474      5.305408
  H      -4.360291     -8.443389      2.584191
  H      -2.996969     -9.064054      3.533495
  H      -4.400818     -5.703709      0.003312
  H      -5.123404     -6.424974      1.453106
  H      -2.125608     -6.396162      0.757251
  H      -3.199649     -7.802717      0.611307
  C      -3.295166     -3.662421      1.347956
  C      -3.148305     -3.163873      0.035258
  C      -2.490659     -1.955756     -0.118586
  C      -2.027082     -1.239343      1.000630
  C      -2.205687     -1.791259      2.269077
  C      -1.687280     -1.193874      3.540067
  O      -1.333994     -1.875345      4.477690
  C      -1.658466      0.362983      3.637242
  O      -1.852842      1.117640      2.733872
  Br     -1.277021      0.969444      5.455413
  N      -2.765381     -3.008773      2.407563
  C      -6.113122     -6.077303      4.065156
  C      -7.214533     -6.950672      4.181775
  C      -8.484725     -6.419961      4.007888
  C      -8.655806     -5.057972      3.725309
  C      -7.515206     -4.268051      3.556851
  C      -7.746696     -2.820120      3.233249
  O      -8.471182     -2.130563      3.909835
  C      -7.110201     -2.253024      1.945322
  O      -6.014505     -2.503219      1.546903
  Br     -8.323895     -1.022480      1.034160
  N      -6.283590     -4.780655      3.671133
  C      -2.106405     -5.064949      5.700620
  C      -1.063564     -5.444219      6.571197
  C      -1.336662     -5.519197      7.928850
  C      -2.622331     -5.233099      8.400983
  C      -3.591980     -4.814276      7.485377
  C      -4.967145     -4.569998      8.014797
  O      -5.396459     -5.122534      9.011086
  C      -5.830177     -3.466049      7.356249
  O      -5.417351     -2.367389      7.126215
  Br     -7.692301     -3.995718      7.126840
  N      -3.334389     -4.707459      6.167854
  H      -3.579031     -3.691387     -0.814960
  H      -2.355689     -1.534312     -1.115758
  H      -1.512919     -0.289476      0.881875
  H      -7.069061     -8.000409      4.432631
  H      -9.359794     -7.064041      4.106548
  H      -9.642976     -4.614327      3.609537
  H      -0.071614     -5.674189      6.183851
  H      -0.549874     -5.811843      8.626264
  H      -2.885916     -5.329472      9.453141
  N      -4.462120     -2.820142      4.427193
  H      -4.811441     -2.142562      5.119922
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.386808643712
  N      -3.967021     -4.741053      1.828356
  C      -4.218149     -5.939272      1.059381
  C      -3.010625     -6.892725      1.207485
  N      -2.726773     -7.172883      2.599978
  C      -3.572152     -8.138012      3.275616
  C      -4.199932     -7.542025      4.550658
  N      -4.806962     -6.266060      4.251705
  Mo     -3.992334     -4.408293      3.844183
  N      -2.128300     -5.010353      4.344105
  C      -1.084661     -5.530314      3.486148
  C      -1.375984     -6.994449      3.093769
  H      -0.100731     -5.458644      3.975888
  H      -1.036359     -4.899821      2.586765
  H      -1.249760     -7.630284      3.983279
  H      -0.617286     -7.317989      2.356826
  H      -4.932808     -8.244511      4.978193
  H      -3.420283     -7.392139      5.312849
  H      -4.380584     -8.433711      2.590707
  H      -3.021630     -9.060458      3.541077
  H      -4.393962     -5.704407     -0.003089
  H      -5.129818     -6.420051      1.442231
  H      -2.127595     -6.408472      0.763741
  H      -3.205760     -7.812486      0.621336
  C      -3.289383     -3.664634      1.353361
  C      -3.128107     -3.168288      0.040568
  C      -2.469708     -1.960278     -0.108372
  C      -2.019183     -1.241852      1.016405
  C      -2.211520     -1.790020      2.285267
  C      -1.708846     -1.186727      3.561857
  O      -1.393573     -1.861677      4.518156
  C      -1.646552      0.372107      3.644741
  O      -1.822024      1.124608      2.736082
  Br     -1.260684      0.989047      5.463001
  N      -2.772353     -3.009211      2.419482
  C      -6.133577     -6.074952      4.040881
  C      -7.229026     -6.954882      4.153039
  C      -8.500209     -6.426985      3.974502
  C      -8.673569     -5.066199      3.686605
  C      -7.534174     -4.273588      3.517317
  C      -7.770766     -2.821060      3.204892
  O      -8.507552     -2.132375      3.907868
  C      -7.127789     -2.250593      1.909908
  O      -6.030256     -2.509497      1.520545
  Br     -8.320295     -1.000293      1.016839
  N      -6.302539     -4.782044      3.640538
  C      -2.096662     -5.059950      5.701311
  C      -1.037134     -5.429033      6.555622
  C      -1.289967     -5.500865      7.918254
  C      -2.570320     -5.217541      8.407695
  C      -3.556126     -4.807626      7.504486
  C      -4.924892     -4.559675      8.052152
  O      -5.332258     -5.085210      9.071521
  C      -5.809169     -3.481758      7.385261
  O      -5.436344     -2.382404      7.160584
  Br     -7.642997     -4.060842      7.123019
  N      -3.319695     -4.709235      6.181722
  H      -3.548608     -3.699387     -0.813098
  H      -2.323717     -1.539833     -1.105010
  H      -1.505556     -0.290947      0.901502
  H      -7.080473     -8.004838      4.400996
  H      -9.373514     -7.073282      4.069892
  H      -9.662075     -4.625634      3.568537
  H      -0.048046     -5.651461      6.155335
  H      -0.490408     -5.785357      8.604414
  H      -2.820289     -5.308715      9.464084
  N      -4.496505     -2.849474      4.456399
  H      -4.853862     -2.146649      5.132190
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.386227044499
  N      -3.968788     -4.740302      1.830874
  C      -4.220429     -5.936678      1.060315
  C      -3.017802     -6.893677      1.214597
  N      -2.739905     -7.168925      2.609007
  C      -3.590204     -8.131312      3.282648
  C      -4.217999     -7.535545      4.557513
  N      -4.827129     -6.259495      4.261188
  Mo     -3.998810     -4.414505      3.849975
  N      -2.138215     -5.012027      4.346240
  C      -1.095492     -5.533289      3.487744
  C      -1.390834     -6.997366      3.103152
  H      -0.111512     -5.461712      3.976064
  H      -1.047713     -4.906404      2.585860
  H      -1.267776     -7.628771      3.996251
  H      -0.634087     -7.326840      2.368536
  H      -4.949444     -8.240524      4.983589
  H      -3.439890     -7.384826      5.320728
  H      -4.399091     -8.422288      2.596533
  H      -3.043929     -9.056252      3.546912
  H      -4.389995     -5.701866     -0.003205
  H      -5.136038     -6.413380      1.437114
  H      -2.131621     -6.413687      0.773627
  H      -3.212779     -7.815398      0.632372
  C      -3.287660     -3.663732      1.363321
  C      -3.110332     -3.171341      0.050669
  C      -2.453203     -1.962668     -0.094989
  C      -2.017593     -1.240155      1.033045
  C      -2.223948     -1.784131      2.301928
  C      -1.738064     -1.173902      3.581285
  O      -1.458351     -1.839530      4.554814
  C      -1.630523      0.385840      3.642411
  O      -1.785693      1.134442      2.727050
  Br     -1.222738      1.013143      5.453159
  N      -2.784211     -3.004225      2.434163
  C      -6.151549     -6.073750      4.027540
  C      -7.238884     -6.961489      4.139156
  C      -8.511759     -6.441172      3.952475
  C      -8.690232     -5.082465      3.658201
  C      -7.554500     -4.282889      3.492780
  C      -7.802089     -2.830464      3.183657
  O      -8.559362     -2.159267      3.876458
  C      -7.146861     -2.245887      1.891270
  O      -6.044281     -2.511948      1.515299
  Br     -8.315917     -0.985091      0.960115
  N      -6.321314     -4.783839      3.624489
  C      -2.090947     -5.056652      5.704833
  C      -1.016662     -5.421623      6.540630
  C      -1.252656     -5.497095      7.905804
  C      -2.528416     -5.218418      8.410760
  C      -3.524606     -4.808318      7.522030
  C      -4.890345     -4.558311      8.066631
  O      -5.305382     -5.088384      9.071267
  C      -5.765773     -3.478734      7.399811
  O      -5.400600     -2.317472      7.239953
  Br     -7.573878     -4.094698      7.045876
  N      -3.307183     -4.712626      6.199736
  H      -3.518151     -3.708000     -0.805697
  H      -2.295986     -1.545309     -1.091094
  H      -1.505886     -0.287908      0.920956
  H      -7.084553     -8.010582      4.386271
  H      -9.381522     -7.092066      4.043872
  H      -9.680877     -4.649100      3.534175
  H      -0.031472     -5.638596      6.127719
  H      -0.443475     -5.780252      8.578598
  H      -2.769034     -5.312396      9.466525
  N      -4.517839     -2.879398      4.494244
  H      -4.865976     -2.161999      5.142702
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.372367028311
  N      -3.971539     -4.730142      1.839816
  C      -4.227452     -5.924323      1.067175
  C      -3.028307     -6.886207      1.219876
  N      -2.751795     -7.165291      2.610908
  C      -3.604135     -8.127106      3.282218
  C      -4.228181     -7.533245      4.560862
  N      -4.835985     -6.254824      4.270590
  Mo     -3.999565     -4.411685      3.861526
  N      -2.153142     -5.007858      4.353415
  C      -1.110834     -5.532016      3.492896
  C      -1.404327     -6.996169      3.107368
  H      -0.125387     -5.461119      3.979213
  H      -1.062065     -4.905919      2.590715
  H      -1.281103     -7.627880      3.999861
  H      -0.645848     -7.322633      2.374066
  H      -4.959699     -8.238755      4.986042
  H      -3.447167     -7.385310      5.322441
  H      -4.414462     -8.413956      2.594924
  H      -3.059428     -9.054580      3.543632
  H      -4.393969     -5.688050      0.003733
  H      -5.144348     -6.399348      1.439866
  H      -2.141756     -6.407076      0.779963
  H      -3.228362     -7.804399      0.634836
  C      -3.289228     -3.655315      1.368788
  C      -3.106419     -3.164762      0.058228
  C      -2.450479     -1.954487     -0.086036
  C      -2.019345     -1.232735      1.039839
  C      -2.227521     -1.777969      2.307169
  C      -1.744333     -1.171130      3.585842
  O      -1.468216     -1.843528      4.554729
  C      -1.634848      0.384228      3.647708
  O      -1.793823      1.137853      2.738104
  Br     -1.209159      1.000912      5.452803
  N      -2.786618     -2.995519      2.438589
  C      -6.158086     -6.066973      4.034747
  C      -7.242855     -6.955460      4.150521
  C      -8.514671     -6.438266      3.954220
  C      -8.690415     -5.083563      3.648355
  C      -7.557090     -4.280480      3.488682
  C      -7.801464     -2.840098      3.145647
  O      -8.539259     -2.208035      3.717973
  C      -7.152617     -2.246469      1.882082
  O      -6.052689     -2.510594      1.507562
  Br     -8.321640     -1.001367      0.865911
  N      -6.323264     -4.778188      3.629353
  C      -2.091661     -5.054924      5.713985
  C      -1.006712     -5.421987      6.532066
  C      -1.230822     -5.497594      7.899846
  C      -2.500149     -5.218463      8.419100
  C      -3.505360     -4.806083      7.545117
  C      -4.867747     -4.553694      8.097971
  O      -5.277051     -5.071179      9.093775
  C      -5.748216     -3.503125      7.426098
  O      -5.408328     -2.386098      7.256715
  Br     -7.546003     -4.115646      7.076255
  N      -3.302913     -4.711264      6.221612
  H      -3.509697     -3.700743     -0.799951
  H      -2.291794     -1.538919     -1.081112
  H      -1.508419     -0.280453      0.928056
  H      -7.086627     -8.003012      4.401236
  H      -9.384705     -7.089750      4.043379
  H      -9.679380     -4.653190      3.509761
  H      -0.028174     -5.638612      6.105562
  H      -0.418427     -5.783174      8.565299
  H      -2.730616     -5.314699      9.476383
  N      -4.507523     -2.884978      4.497527
  H      -4.836550     -2.190106      5.116096
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.388120259480
  N      -3.970248     -4.735471      1.834299
  C      -4.226635     -5.929815      1.060496
  C      -3.027534     -6.891882      1.214932
  N      -2.750990     -7.168193      2.609462
  C      -3.603153     -8.129891      3.282434
  C      -4.224985     -7.534513      4.561129
  N      -4.830707     -6.256530      4.267053
  Mo     -3.997308     -4.415107      3.853500
  N      -2.137643     -5.011970      4.350509
  C      -1.096951     -5.536344      3.488315
  C      -1.397856     -7.001516      3.103513
  H      -0.110190     -5.465804      3.973193
  H      -1.050432     -4.910537      2.585674
  H      -1.276186     -7.633421      3.996384
  H      -0.641444     -7.334773      2.367686
  H      -4.958051     -8.236888      4.988677
  H      -3.443379     -7.386625      5.322063
  H      -4.414957     -8.416496      2.596468
  H      -3.058733     -9.058077      3.543446
  H      -4.394393     -5.691801     -0.002341
  H      -5.144298     -6.404924      1.435002
  H      -2.139432     -6.414444      0.773776
  H      -3.226483     -7.812700      0.632135
  C      -3.288806     -3.659384      1.366035
  C      -3.110650     -3.166879      0.054677
  C      -2.456660     -1.955997     -0.089425
  C      -2.022368     -1.233871      1.037399
  C      -2.228137     -1.780416      2.304442
  C      -1.737493     -1.176055      3.581540
  O      -1.462569     -1.849591      4.550691
  C      -1.622417      0.376196      3.642779
  O      -1.784096      1.126548      2.730285
  Br     -1.188020      0.984007      5.441894
  N      -2.787602     -2.999038      2.436204
  C      -6.154126     -6.071331      4.026751
  C      -7.245432     -6.956011      4.136117
  C      -8.517273     -6.436359      3.936090
  C      -8.692263     -5.079757      3.634729
  C      -7.554724     -4.282430      3.472840
  C      -7.792539     -2.836608      3.142543
  O      -8.539341     -2.159268      3.823047
  C      -7.140827     -2.246347      1.893937
  O      -6.044180     -2.514024      1.513345
  Br     -8.315554     -0.977919      0.988343
  N      -6.321597     -4.783125      3.615303
  C      -2.086718     -5.051188      5.709441
  C      -1.008552     -5.406636      6.546237
  C      -1.237581     -5.472990      7.914048
  C      -2.509706     -5.195020      8.424027
  C      -3.512418     -4.797994      7.535540
  C      -4.873431     -4.549318      8.096901
  O      -5.266093     -5.053458      9.136418
  C      -5.772359     -3.517537      7.403407
  O      -5.431196     -2.403217      7.199020
  Br     -7.588790     -4.210564      7.072979
  N      -3.302900     -4.708261      6.208594
  H      -3.515464     -3.703165     -0.802602
  H      -2.299947     -1.538665     -1.084751
  H      -1.511168     -0.281808      0.925973
  H      -7.094080     -8.004033      4.389669
  H      -9.389271     -7.086245      4.025093
  H      -9.681163     -4.646636      3.498864
  H      -0.025847     -5.622551      6.130737
  H      -0.424977     -5.747979      8.588380
  H      -2.742921     -5.281714      9.484731
  N      -4.511860     -2.879068      4.486149
  H      -4.854665     -2.164095      5.125302
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.385678649332
  N      -3.967520     -4.742727      1.827880
  C      -4.223289     -5.934968      1.052058
  C      -3.027472     -6.899941      1.209525
  N      -2.753603     -7.173226      2.605954
  C      -3.608521     -8.131182      3.280588
  C      -4.228817     -7.533089      4.557888
  N      -4.836355     -6.255372      4.264184
  Mo     -3.997237     -4.424014      3.847065
  N      -2.130440     -5.019993      4.343206
  C      -1.094177     -5.544545      3.478753
  C      -1.400136     -7.009664      3.098498
  H      -0.106082     -5.476047      3.960009
  H      -1.049665     -4.920225      2.575010
  H      -1.279511     -7.639109      3.993262
  H      -0.646112     -7.347181      2.362891
  H      -4.961531     -8.235224      4.986806
  H      -3.447389     -7.384413      5.317974
  H      -4.421051     -8.416857      2.596085
  H      -3.066991     -9.059708      3.542819
  H      -4.387650     -5.695736     -0.011388
  H      -5.143865     -6.407507      1.423424
  H      -2.137335     -6.426458      0.768287
  H      -3.227853     -7.821869      0.629254
  C      -3.284099     -3.665074      1.366720
  C      -3.092409     -3.175181      0.055267
  C      -2.435362     -1.964399     -0.082861
  C      -2.012831     -1.240813      1.049691
  C      -2.230648     -1.785216      2.316851
  C      -1.757546     -1.178303      3.603101
  O      -1.500982     -1.852521      4.577627
  C      -1.639979      0.389305      3.677362
  O      -1.799137      1.152929      2.773269
  Br     -1.226171      1.014314      5.499228
  N      -2.793004     -3.005178      2.442810
  C      -6.159246     -6.075579      4.017618
  C      -7.244162     -6.966478      4.130777
  C      -8.518558     -6.453407      3.932101
  C      -8.700663     -5.094922      3.639693
  C      -7.567650     -4.291732      3.477677
  C      -7.820701     -2.838875      3.178905
  O      -8.587176     -2.176282      3.849842
  C      -7.153333     -2.254068      1.877106
  O      -6.047833     -2.521921      1.497224
  Br     -8.313337     -0.981562      0.943419
  N      -6.330874     -4.789152      3.608347
  C      -2.076376     -5.055991      5.702905
  C      -0.997038     -5.412109      6.536053
  C      -1.224435     -5.481569      7.902665
  C      -2.495537     -5.203527      8.414314
  C      -3.497940     -4.802671      7.529154
  C      -4.857868     -4.540056      8.084662
  O      -5.260240     -5.028468      9.112375
  C      -5.752722     -3.478671      7.398084
  O      -5.423651     -2.324591      7.221505
  Br     -7.517415     -4.036709      7.058534
  N      -3.290108     -4.716410      6.204371
  H      -3.487408     -3.714642     -0.805477
  H      -2.266441     -1.547067     -1.077597
  H      -1.501083     -0.288336      0.941831
  H      -7.087537     -8.013197      4.385594
  H      -9.386580     -7.106890      4.023888
  H      -9.692755     -4.663405      3.513754
  H      -0.014696     -5.627243      6.117908
  H      -0.411905     -5.759197      8.573564
  H      -2.728258     -5.290740      9.473045
  N      -4.540975     -2.890137      4.501757
  H      -4.900500     -2.142726      5.136838
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.389054201583
  N      -3.970457     -4.736562      1.833672
  C      -4.231798     -5.926732      1.055261
  C      -3.040832     -6.896765      1.216456
  N      -2.771548     -7.164358      2.615292
  C      -3.625274     -8.126337      3.286374
  C      -4.241191     -7.531828      4.568253
  N      -4.845487     -6.251729      4.277700
  Mo     -3.996317     -4.428748      3.853348
  N      -2.133119     -5.020180      4.350979
  C      -1.100134     -5.548982      3.483556
  C      -1.414123     -7.012533      3.104107
  H      -0.110119     -5.483863      3.961706
  H      -1.056059     -4.925191      2.579373
  H      -1.296004     -7.642363      3.998820
  H      -0.663820     -7.355615      2.366963
  H      -4.974349     -8.232976      4.997515
  H      -3.456857     -7.385509      5.326011
  H      -4.439749     -8.407615      2.602038
  H      -3.084000     -9.057040      3.542955
  H      -4.392360     -5.684929     -0.007839
  H      -5.155657     -6.395436      1.423566
  H      -2.148208     -6.427995      0.775072
  H      -3.243316     -7.820263      0.639435
  C      -3.287577     -3.657914      1.371716
  C      -3.097801     -3.164123      0.061916
  C      -2.441005     -1.953376     -0.075016
  C      -2.015227     -1.232928      1.056811
  C      -2.232010     -1.780560      2.322333
  C      -1.752855     -1.178719      3.607098
  O      -1.509455     -1.850270      4.585873
  C      -1.613516      0.377238      3.671457
  O      -1.768623      1.133254      2.762120
  Br     -1.170107      0.992548      5.479530
  N      -2.795706     -2.998073      2.447131
  C      -6.168104     -6.072282      4.014830
  C      -7.255164     -6.961177      4.121986
  C      -8.527927     -6.448982      3.907978
  C      -8.706064     -5.091934      3.610448
  C      -7.570529     -4.290743      3.454048
  C      -7.813353     -2.839238      3.149108
  O      -8.561188     -2.170331      3.824057
  C      -7.155219     -2.255090      1.856785
  O      -6.058756     -2.526437      1.468191
  Br     -8.320651     -0.975493      0.948567
  N      -6.335320     -4.788750      3.592898
  C      -2.069667     -5.046237      5.711288
  C      -0.981444     -5.390012      6.539761
  C      -1.197296     -5.448494      7.909638
  C      -2.465639     -5.172976      8.429667
  C      -3.477893     -4.786498      7.548077
  C      -4.835612     -4.536842      8.112087
  O      -5.218987     -5.014430      9.159513
  C      -5.753753     -3.521464      7.403462
  O      -5.453033     -2.374825      7.229584
  Br     -7.536417     -4.263691      7.007813
  N      -3.282154     -4.708805      6.219514
  H      -3.493128     -3.700537     -0.800076
  H      -2.274720     -1.535153     -1.069093
  H      -1.503139     -0.280833      0.950134
  H      -7.101369     -8.006078      4.386128
  H      -9.397551     -7.101463      3.995448
  H      -9.696304     -4.659861      3.475475
  H      -0.001760     -5.603870      6.115360
  H      -0.378203     -5.716149      8.578022
  H      -2.688777     -5.253624      9.491905
  N      -4.533706     -2.898137      4.493395
  H      -4.882278     -2.160610      5.113957
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.387971926541
  N      -3.974842     -4.733188      1.836316
  C      -4.237227     -5.919885      1.053487
  C      -3.050009     -6.892751      1.219496
  N      -2.785175     -7.158410      2.620302
  C      -3.640287     -8.123053      3.286900
  C      -4.255014     -7.533724      4.572132
  N      -4.859511     -6.252658      4.285270
  Mo     -4.001924     -4.437614      3.859784
  N      -2.137921     -5.025615      4.359174
  C      -1.106643     -5.554166      3.489489
  C      -1.426405     -7.015170      3.109290
  H      -0.115762     -5.492061      3.966058
  H      -1.063746     -4.929370      2.585925
  H      -1.311452     -7.645721      4.003757
  H      -0.678862     -7.362312      2.372254
  H      -4.987027     -8.236569      5.000446
  H      -3.469947     -7.388428      5.329378
  H      -4.455285     -8.399378      2.600896
  H      -3.100535     -9.056178      3.538703
  H      -4.392648     -5.674865     -0.009543
  H      -5.163945     -6.386403      1.416162
  H      -2.154953     -6.427132      0.780949
  H      -3.251972     -7.817016      0.644135
  C      -3.291919     -3.652063      1.381375
  C      -3.099321     -3.154300      0.073354
  C      -2.446887     -1.941589     -0.059459
  C      -2.024705     -1.222519      1.074009
  C      -2.243421     -1.773821      2.337384
  C      -1.760938     -1.174045      3.618798
  O      -1.532277     -1.846051      4.601137
  C      -1.591000      0.370794      3.666427
  O      -1.747819      1.122908      2.754483
  Br     -1.094943      0.962925      5.446618
  N      -2.806497     -2.992290      2.459755
  C      -6.180059     -6.075510      4.005341
  C      -7.267989     -6.964261      4.105729
  C      -8.539132     -6.455205      3.873368
  C      -8.714906     -5.103080      3.556863
  C      -7.577449     -4.303212      3.404039
  C      -7.811100     -2.859959      3.061391
  O      -8.550417     -2.182351      3.743548
  C      -7.160131     -2.259177      1.848806
  O      -6.071126     -2.535597      1.469330
  Br     -8.324757     -0.960642      1.006654
  N      -6.344828     -4.795687      3.568734
  C      -2.065997     -5.047395      5.717723
  C      -0.966305     -5.378376      6.538391
  C      -1.164928     -5.427722      7.912304
  C      -2.428757     -5.153364      8.445744
  C      -3.454167     -4.783811      7.569587
  C      -4.803435     -4.524850      8.153395
  O      -5.162048     -4.960487      9.237037
  C      -5.749950     -3.552677      7.416333
  O      -5.480791     -2.411616      7.199709
  Br     -7.506396     -4.296904      7.075344
  N      -3.275711     -4.714871      6.236596
  H      -3.489675     -3.690577     -0.790924
  H      -2.279970     -1.521318     -1.051992
  H      -1.514484     -0.268921      0.970484
  H      -7.116315     -8.007177      4.380002
  H      -9.409301     -7.108587      3.954741
  H      -9.703369     -4.676834      3.400724
  H       0.011013     -5.587444      6.106106
  H      -0.334710     -5.683236      8.574154
  H      -2.638666     -5.221673      9.513748
  N      -4.542363     -2.922530      4.505563
  H      -4.890729     -2.180754      5.108321
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.389889518232
  N      -3.974319     -4.732575      1.835488
  C      -4.241329     -5.916748      1.049890
  C      -3.060952     -6.896461      1.221260
  N      -2.802803     -7.152838      2.626254
  C      -3.658925     -8.118221      3.291249
  C      -4.267875     -7.528686      4.579000
  N      -4.871450     -6.246401      4.295089
  Mo     -4.001127     -4.444563      3.858473
  N      -2.137525     -5.027649      4.356584
  C      -1.110937     -5.561337      3.483842
  C      -1.440726     -7.022147      3.110439
  H      -0.118262     -5.502571      3.956588
  H      -1.068105     -4.939626      2.577997
  H      -1.328573     -7.649888      4.007436
  H      -0.698160     -7.378120      2.372119
  H      -4.999875     -8.230383      5.009332
  H      -3.480083     -7.384985      5.333329
  H      -4.476986     -8.389980      2.607026
  H      -3.121540     -9.053679      3.539164
  H      -4.391259     -5.669359     -0.013568
  H      -5.173572     -6.377073      1.408187
  H      -2.161779     -6.437838      0.782451
  H      -3.265382     -7.823784      0.651525
  C      -3.290278     -3.649980      1.384816
  C      -3.090136     -3.151580      0.077906
  C      -2.433037     -1.940133     -0.049827
  C      -2.014321     -1.224053      1.087290
  C      -2.240503     -1.775873      2.349699
  C      -1.764992     -1.181319      3.637829
  O      -1.557253     -1.857541      4.622895
  C      -1.578419      0.368911      3.697509
  O      -1.734783      1.133375      2.794812
  Br     -1.071448      0.957055      5.487206
  N      -2.808923     -2.992403      2.466913
  C      -6.190433     -6.074302      3.996519
  C      -7.273275     -6.968875      4.094846
  C      -8.545734     -6.466675      3.854642
  C      -8.725516     -5.113874      3.542213
  C      -7.591019     -4.308812      3.394569
  C      -7.835693     -2.860618      3.078397
  O      -8.584280     -2.195569      3.759621
  C      -7.178384     -2.261603      1.817283
  O      -6.084047     -2.540564      1.428155
  Br     -8.335780     -0.966137      0.904451
  N      -6.355504     -4.797982      3.553521
  C      -2.053444     -5.039350      5.716850
  C      -0.947396     -5.363126      6.530037
  C      -1.137276     -5.407499      7.905134
  C      -2.397449     -5.133443      8.446304
  C      -3.429045     -4.768457      7.576754
  C      -4.774558     -4.507148      8.165449
  O      -5.124615     -4.924297      9.255951
  C      -5.728911     -3.555786      7.425817
  O      -5.486240     -2.404890      7.239232
  Br     -7.459848     -4.373703      7.023649
  N      -3.260202     -4.709617      6.242822
  H      -3.476316     -3.686643     -0.789196
  H      -2.259036     -1.518738     -1.041232
  H      -1.500898     -0.271989      0.986935
  H      -7.117490     -8.009274      4.375705
  H      -9.413461     -7.123184      3.933592
  H      -9.715765     -4.688509      3.388843
  H       0.027967     -5.571434      6.092299
  H      -0.302728     -5.659759      8.561224
  H      -2.600091     -5.198591      9.514902
  N      -4.562852     -2.933139      4.513465
  H      -4.914812     -2.175481      5.106578
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.389976221850
  N      -3.973140     -4.732895      1.836079
  C      -4.245841     -5.913000      1.046704
  C      -3.073952     -6.902356      1.224381
  N      -2.823146     -7.153000      2.632479
  C      -3.682859     -8.118061      3.294535
  C      -4.285335     -7.529445      4.585645
  N      -4.886232     -6.244364      4.306096
  Mo     -3.998795     -4.455975      3.860385
  N      -2.133990     -5.038303      4.359409
  C      -1.114262     -5.578125      3.481710
  C      -1.457355     -7.037323      3.113110
  H      -0.118395     -5.525613      3.948602
  H      -1.072151     -4.958102      2.574659
  H      -1.349445     -7.663547      4.011621
  H      -0.720358     -7.403039      2.373692
  H      -5.017511     -8.229790      5.017516
  H      -3.494400     -7.388539      5.336958
  H      -4.503933     -8.382895      2.611298
  H      -3.149599     -9.057068      3.537542
  H      -4.387804     -5.662579     -0.016999
  H      -5.184618     -6.366052      1.398596
  H      -2.169423     -6.452781      0.786096
  H      -3.283348     -7.831473      0.659808
  C      -3.288040     -3.648991      1.390620
  C      -3.079621     -3.149898      0.085332
  C      -2.421657     -1.938904     -0.038234
  C      -2.009781     -1.223564      1.101345
  C      -2.243422     -1.775677      2.362407
  C      -1.785481     -1.173394      3.655942
  O      -1.607199     -1.838140      4.653483
  C      -1.582282      0.382476      3.711717
  O      -1.730846      1.145158      2.805910
  Br     -1.078930      1.000145      5.512734
  N      -2.813800     -2.991670      2.476047
  C      -6.202323     -6.074398      3.989055
  C      -7.283375     -6.970521      4.085923
  C      -8.554905     -6.474261      3.828471
  C      -8.734739     -5.123436      3.507704
  C      -7.601143     -4.316371      3.364232
  C      -7.847435     -2.865114      3.056206
  O      -8.599105     -2.202696      3.733950
  C      -7.179756     -2.267307      1.789376
  O      -6.088944     -2.551526      1.405523
  Br     -8.312802     -0.944404      0.944401
  N      -6.364419     -4.802856      3.531447
  C      -2.038394     -5.038578      5.720091
  C      -0.923821     -5.350528      6.525653
  C      -1.101638     -5.385512      7.902286
  C      -2.357816     -5.113398      8.451994
  C      -3.397280     -4.757953      7.589401
  C      -4.738788     -4.492413      8.180544
  O      -5.083263     -4.891263      9.270136
  C      -5.709770     -3.562199      7.429596
  O      -5.510171     -2.393396      7.265754
  Br     -7.402927     -4.446527      6.965644
  N      -3.240984     -4.712218      6.254758
  H      -3.459053     -3.685184     -0.784279
  H      -2.242853     -1.516767     -1.028226
  H      -1.499658     -0.269524      1.004086
  H      -7.127926     -8.006863      4.381360
  H      -9.421543     -7.131921      3.905742
  H      -9.724945     -4.700015      3.347131
  H       0.048333     -5.557576      6.080764
  H      -0.261411     -5.630104      8.552525
  H      -2.551279     -5.171473      9.521426
  N      -4.569803     -2.952862      4.524082
  H      -4.918882     -2.181575      5.097548
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.390485488539
  N      -3.977680     -4.726059      1.837062
  C      -4.250559     -5.901229      1.041913
  C      -3.083616     -6.893036      1.226245
  N      -2.839263     -7.138233      2.637301
  C      -3.698546     -8.109160      3.292710
  C      -4.298633     -7.527956      4.587917
  N      -4.901946     -6.242298      4.313977
  Mo     -4.006426     -4.465261      3.862997
  N      -2.140607     -5.036978      4.365325
  C      -1.123440     -5.575907      3.485159
  C      -1.472448     -7.032413      3.117915
  H      -0.126929     -5.525783      3.949205
  H      -1.083158     -4.955801      2.578084
  H      -1.367961     -7.657958      4.017060
  H      -0.738978     -7.403010      2.378708
  H      -5.028564     -8.230800      5.019362
  H      -3.506037     -7.387824      5.337500
  H      -4.520065     -8.368083      2.607967
  H      -3.165766     -9.049928      3.528530
  H      -4.384479     -5.646608     -0.021742
  H      -5.192650     -6.351573      1.385883
  H      -2.177084     -6.447872      0.790358
  H      -3.292976     -7.823301      0.664871
  C      -3.295470     -3.637731      1.398064
  C      -3.079295     -3.134012      0.095603
  C      -2.418302     -1.923499     -0.020403
  C      -2.007319     -1.214728      1.122925
  C      -2.249342     -1.771242      2.380962
  C      -1.780604     -1.186061      3.674464
  O      -1.636418     -1.853897      4.675882
  C      -1.517684      0.344337      3.718141
  O      -1.660030      1.107296      2.813192
  Br     -0.939496      0.912002      5.489530
  N      -2.827716     -2.983120      2.487983
  C      -6.214922     -6.080018      3.978166
  C      -7.292215     -6.980655      4.071140
  C      -8.564043     -6.492995      3.800775
  C      -8.748289     -5.143670      3.477069
  C      -7.617244     -4.332920      3.337489
  C      -7.866410     -2.882027      3.031690
  O      -8.613091     -2.221477      3.715107
  C      -7.202529     -2.278135      1.765155
  O      -6.112924     -2.563729      1.370874
  Br     -8.343315     -0.949231      0.910968
  N      -6.378926     -4.813610      3.508231
  C      -2.034983     -5.027345      5.725411
  C      -0.909449     -5.322404      6.523526
  C      -1.072159     -5.347218      7.902166
  C      -2.324176     -5.080047      8.462144
  C      -3.375879     -4.743263      7.605523
  C      -4.710407     -4.475886      8.210378
  O      -5.029503     -4.830993      9.327820
  C      -5.711293     -3.593915      7.438525
  O      -5.558223     -2.420915      7.259092
  Br     -7.368468     -4.542731      6.986374
  N      -3.235651     -4.710011      6.268547
  H      -3.451919     -3.666917     -0.778723
  H      -2.232267     -1.499524     -1.008589
  H      -1.490213     -0.264113      1.030841
  H      -7.134629     -8.013082      4.378691
  H      -9.427801     -7.154787      3.874589
  H      -9.739417     -4.724972      3.310638
  H       0.060279     -5.523494      6.071894
  H      -0.222809     -5.578674      8.546763
  H      -2.505266     -5.127982      9.534634
  N      -4.598174     -2.967391      4.529329
  H      -4.953965     -2.185663      5.084645
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.390362000391
  N      -3.970638     -4.723152      1.829072
  C      -4.247727     -5.894129      1.030692
  C      -3.088969     -6.900229      1.218824
  N      -2.849162     -7.153836      2.628097
  C      -3.719827     -8.118271      3.281210
  C      -4.316145     -7.535005      4.575420
  N      -4.916278     -6.246877      4.300359
  Mo     -4.006061     -4.474515      3.856048
  N      -2.143249     -5.050290      4.364683
  C      -1.128830     -5.594415      3.482254
  C      -1.483684     -7.050054      3.116991
  H      -0.129573     -5.548040      3.942074
  H      -1.087756     -4.975617      2.574020
  H      -1.386749     -7.674406      4.018070
  H      -0.747137     -7.426142      2.382471
  H      -5.048668     -8.234772      5.008016
  H      -3.522721     -7.396445      5.324880
  H      -4.542432     -8.367541      2.593442
  H      -3.195035     -9.064579      3.515156
  H      -4.369299     -5.635381     -0.033586
  H      -5.196933     -6.338207      1.365478
  H      -2.176506     -6.463816      0.783840
  H      -3.309873     -7.827234      0.655566
  C      -3.283524     -3.636676      1.393774
  C      -3.044991     -3.137123      0.094609
  C      -2.382914     -1.925128     -0.012563
  C      -1.991709     -1.214233      1.135349
  C      -2.249272     -1.772668      2.390070
  C      -1.809278     -1.182165      3.694167
  O      -1.649804     -1.868394      4.681058
  C      -1.588440      0.375312      3.765727
  O      -1.795417      1.168443      2.894523
  Br     -0.954003      0.924609      5.522522
  N      -2.831642     -2.981416      2.487887
  C      -6.224422     -6.081222      3.968828
  C      -7.305338     -6.977507      4.071821
  C      -8.575814     -6.486340      3.804647
  C      -8.756458     -5.137458      3.475788
  C      -7.622676     -4.332862      3.325526
  C      -7.860510     -2.885865      3.002576
  O      -8.597676     -2.214552      3.690911
  C      -7.192983     -2.281092      1.756961
  O      -6.106801     -2.571374      1.347741
  Br     -8.337763     -0.960616      0.839413
  N      -6.384447     -4.816886      3.491037
  C      -2.035059     -5.034481      5.724849
  C      -0.900228     -5.321945      6.512893
  C      -1.047986     -5.334319      7.894815
  C      -2.293105     -5.058370      8.467544
  C      -3.356081     -4.734942      7.618054
  C      -4.676385     -4.439013      8.244635
  O      -4.965620     -4.737277      9.400628
  C      -5.690009     -3.602565      7.457866
  O      -5.556542     -2.445821      7.220455
  Br     -7.337435     -4.594223      7.089770
  N      -3.233087     -4.718229      6.277238
  H      -3.399650     -3.672401     -0.785671
  H      -2.181712     -1.503394     -0.998686
  H      -1.476588     -0.261768      1.049770
  H      -7.152322     -8.007385      4.391469
  H      -9.441521     -7.145502      3.884998
  H      -9.746482     -4.715743      3.309479
  H       0.064871     -5.522386      6.050131
  H      -0.192132     -5.557062      8.535270
  H      -2.460267     -5.087732      9.545933
  N      -4.601017     -2.991579      4.516683
  H      -4.962275     -2.203217      5.047958
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.391191363231
  N      -3.970750     -4.718414      1.827500
  C      -4.245869     -5.887880      1.028363
  C      -3.088715     -6.895095      1.216556
  N      -2.847292     -7.153134      2.623790
  C      -3.720322     -8.113585      3.279477
  C      -4.318019     -7.529700      4.571883
  N      -4.923230     -6.244167      4.294421
  Mo     -4.014193     -4.470917      3.855175
  N      -2.148407     -5.044150      4.365908
  C      -1.134987     -5.584525      3.481160
  C      -1.485582     -7.040459      3.116735
  H      -0.134537     -5.535847      3.937598
  H      -1.098227     -4.966095      2.572545
  H      -1.387762     -7.662800      4.018428
  H      -0.747161     -7.414322      2.384442
  H      -5.047946     -8.231416      5.005438
  H      -3.525955     -7.387576      5.321770
  H      -4.541442     -8.363125      2.591231
  H      -3.196636     -9.058890      3.515052
  H      -4.364131     -5.629428     -0.036006
  H      -5.195295     -6.331646      1.360192
  H      -2.176774     -6.460433      0.780879
  H      -3.312825     -7.820462      0.652608
  C      -3.283595     -3.632990      1.396342
  C      -3.028739     -3.139281      0.098418
  C      -2.363412     -1.928793     -0.005496
  C      -1.982556     -1.216506      1.143717
  C      -2.255673     -1.769404      2.397627
  C      -1.821171     -1.179740      3.700565
  O      -1.709577     -1.847471      4.705891
  C      -1.547155      0.358284      3.746989
  O      -1.724034      1.136638      2.859203
  Br     -0.901145      0.913239      5.501045
  N      -2.845000     -2.974891      2.493613
  C      -6.228845     -6.082234      3.969432
  C      -7.305358     -6.981970      4.082717
  C      -8.577796     -6.496286      3.821591
  C      -8.764093     -5.150508      3.483776
  C      -7.634930     -4.342686      3.323167
  C      -7.882189     -2.898966      2.991712
  O      -8.634959     -2.234633      3.669275
  C      -7.200157     -2.287735      1.751262
  O      -6.110445     -2.572239      1.358710
  Br     -8.333466     -0.953116      0.862239
  N      -6.393789     -4.820017      3.489027
  C      -2.039141     -5.029532      5.725559
  C      -0.900777     -5.313807      6.508778
  C      -1.045174     -5.332616      7.888689
  C      -2.289630     -5.061753      8.463962
  C      -3.354253     -4.737026      7.619660
  C      -4.674163     -4.441096      8.242552
  O      -4.972442     -4.752481      9.377825
  C      -5.683816     -3.597025      7.463950
  O      -5.566605     -2.434131      7.252298
  Br     -7.314150     -4.619878      7.051667
  N      -3.235579     -4.721576      6.280333
  H      -3.372130     -3.678663     -0.783512
  H      -2.149687     -1.510693     -0.990367
  H      -1.463843     -0.266076      1.059808
  H      -7.147892     -8.009344      4.406861
  H      -9.440168     -7.157425      3.910719
  H      -9.756031     -4.733493      3.319129
  H       0.063513     -5.508273      6.042364
  H      -0.188490     -5.556875      8.525090
  H      -2.455219     -5.095849      9.539668
  N      -4.628707     -2.989738      4.531281
  H      -5.001239     -2.184807      5.049252
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.391148681430
  N      -3.971538     -4.718975      1.828890
  C      -4.253047     -5.885479      1.025449
  C      -3.102209     -6.896893      1.217288
  N      -2.865290     -7.146463      2.628148
  C      -3.732183     -8.115569      3.278019
  C      -4.325270     -7.538225      4.576255
  N      -4.927415     -6.250335      4.301440
  Mo     -4.009111     -4.487185      3.854668
  N      -2.146732     -5.054959      4.370572
  C      -1.137214     -5.597677      3.482762
  C      -1.497930     -7.049904      3.115110
  H      -0.135671     -5.555555      3.936423
  H      -1.099769     -4.976423      2.576238
  H      -1.403159     -7.675050      4.015125
  H      -0.765148     -7.429754      2.378982
  H      -5.055275     -8.239054      5.010117
  H      -3.530347     -7.398189      5.323086
  H      -4.554727     -8.360543      2.590091
  H      -3.206069     -9.061853      3.504881
  H      -4.366361     -5.624144     -0.038355
  H      -5.205813     -6.324553      1.353805
  H      -2.188380     -6.468490      0.780490
  H      -3.329356     -7.823731      0.657309
  C      -3.284467     -3.629050      1.397912
  C      -3.028735     -3.128364      0.102805
  C      -2.359106     -1.919547      0.004488
  C      -1.977322     -1.211549      1.156623
  C      -2.255134     -1.767483      2.408106
  C      -1.823834     -1.177080      3.714274
  O      -1.734315     -1.831322      4.729523
  C      -1.535293      0.349072      3.752098
  O      -1.711392      1.112541      2.853609
  Br     -0.874518      0.924351      5.505138
  N      -2.846262     -2.972493      2.497759
  C      -6.236454     -6.087601      3.960785
  C      -7.319665     -6.981568      4.071687
  C      -8.590370     -6.491976      3.801433
  C      -8.770313     -5.144455      3.466722
  C      -7.635850     -4.342580      3.310641
  C      -7.869386     -2.888478      3.008469
  O      -8.596290     -2.210291      3.694735
  C      -7.191218     -2.298167      1.729153
  O      -6.112674     -2.592851      1.315801
  Br     -8.319804     -0.946697      0.913160
  N      -6.396013     -4.828205      3.470012
  C      -2.029683     -5.027863      5.730891
  C      -0.884445     -5.292164      6.513638
  C      -1.018161     -5.288324      7.896526
  C      -2.260620     -5.020221      8.475990
  C      -3.335231     -4.720913      7.631624
  C      -4.656458     -4.438764      8.256749
  O      -4.931574     -4.705048      9.410307
  C      -5.716357     -3.661905      7.440013
  O      -5.660629     -2.490125      7.202356
  Br     -7.308792     -4.745517      7.036151
  N      -3.226413     -4.722298      6.290610
  H      -3.372000     -3.661078     -0.783231
  H      -2.145197     -1.499148     -0.979111
  H      -1.458240     -0.260738      1.077483
  H      -7.168933     -8.007252      4.404906
  H      -9.456601     -7.149352      3.889739
  H      -9.760409     -4.720073      3.305156
  H       0.077849     -5.486543      6.044154
  H      -0.155118     -5.495376      8.532466
  H      -2.416751     -5.040208      9.553669
  N      -4.620973     -3.002684      4.513777
  H      -4.988604     -2.199132      5.015943
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.391882731981
  N      -3.972327     -4.715971      1.826358
  C      -4.256405     -5.879096      1.019874
  C      -3.112921     -6.897717      1.216917
  N      -2.880365     -7.143591      2.630056
  C      -3.750990     -8.110313      3.279899
  C      -4.340637     -7.532295      4.578804
  N      -4.945423     -6.245603      4.304490
  Mo     -4.016417     -4.491412      3.853739
  N      -2.152683     -5.056325      4.371773
  C      -1.146625     -5.600984      3.480217
  C      -1.512965     -7.052321      3.117290
  H      -0.143385     -5.560927      3.930302
  H      -1.110850     -4.981508      2.572198
  H      -1.420869     -7.674672      4.019518
  H      -0.782985     -7.438005      2.382066
  H      -5.068995     -8.233820      5.014850
  H      -3.544741     -7.391071      5.324079
  H      -4.575351     -8.350776      2.592712
  H      -3.228274     -9.058752      3.504337
  H      -4.362080     -5.616071     -0.044461
  H      -5.214287     -6.311845      1.341785
  H      -2.195169     -6.476918      0.780481
  H      -3.344204     -7.826008      0.660978
  C      -3.283229     -3.625340      1.404582
  C      -3.010991     -3.126557      0.112205
  C      -2.339736     -1.918012      0.021266
  C      -1.969195     -1.210904      1.176973
  C      -2.259877     -1.766265      2.425912
  C      -1.835564     -1.181429      3.733819
  O      -1.760958     -1.849049      4.744093
  C      -1.527980      0.350469      3.780616
  O      -1.739263      1.142420      2.911471
  Br     -0.783329      0.875794      5.501223
  N      -2.858210     -2.968873      2.510107
  C      -6.250959     -6.087663      3.950997
  C      -7.329923     -6.986161      4.066322
  C      -8.601598     -6.504165      3.788940
  C      -8.785004     -5.160773      3.439219
  C      -7.653529     -4.355748      3.278891
  C      -7.894024     -2.907868      2.956751
  O      -8.639388     -2.238616      3.635169
  C      -7.202291     -2.301744      1.707926
  O      -6.120271     -2.598715      1.307243
  Br     -8.314360     -0.938733      0.863120
  N      -6.411982     -4.833008      3.448844
  C      -2.024616     -5.022831      5.731526
  C      -0.869940     -5.277168      6.501769
  C      -0.988597     -5.269182      7.885344
  C      -2.224913     -4.999649      8.477800
  C      -3.308923     -4.708019      7.644288
  C      -4.621136     -4.410658      8.280528
  O      -4.882164     -4.642163      9.443343
  C      -5.690026     -3.666154      7.464152
  O      -5.670032     -2.494978      7.235827
  Br     -7.234638     -4.815740      7.040885
  N      -3.216332     -4.723097      6.302838
  H      -3.343398     -3.660911     -0.777024
  H      -2.113320     -1.497847     -0.959719
  H      -1.446449     -0.261982      1.101905
  H      -7.175674     -8.008264      4.409009
  H      -9.465424     -7.164157      3.879875
  H      -9.776077     -4.742492      3.268738
  H       0.089437     -5.467498      6.023214
  H      -0.117650     -5.470991      8.510750
  H      -2.369497     -5.011323      9.557033
  N      -4.646919     -3.023953      4.534006
  H      -5.022869     -2.201521      5.011496
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.392065540480
  N      -3.967290     -4.709204      1.817385
  C      -4.249146     -5.869111      1.008086
  C      -3.108751     -6.893807      1.205452
  N      -2.876655     -7.153859      2.614180
  C      -3.755448     -8.115173      3.262642
  C      -4.350444     -7.536685      4.557333
  N      -4.957637     -6.251495      4.278122
  Mo     -4.026012     -4.490140      3.845533
  N      -2.166095     -5.057161      4.371614
  C      -1.157394     -5.597263      3.479630
  C      -1.515738     -7.049094      3.114120
  H      -0.154180     -5.554176      3.929057
  H      -1.122835     -4.976444      2.572532
  H      -1.426928     -7.671549      4.016564
  H      -0.778124     -7.430191      2.385152
  H      -5.078726     -8.239265      4.991480
  H      -3.558520     -7.393007      5.306486
  H      -4.576695     -8.351892      2.570357
  H      -3.236749     -9.065212      3.489167
  H      -4.346224     -5.603844     -0.056589
  H      -5.209868     -6.300386      1.322989
  H      -2.188420     -6.476560      0.770782
  H      -3.347118     -7.816577      0.644240
  C      -3.274032     -3.622731      1.400764
  C      -2.970818     -3.133096      0.112467
  C      -2.291781     -1.928030      0.029000
  C      -1.943240     -1.218008      1.187545
  C      -2.263567     -1.766424      2.432639
  C      -1.867866     -1.171009      3.745053
  O      -1.838016     -1.813937      4.771824
  C      -1.533243      0.353117      3.774669
  O      -1.747559      1.134181      2.898107
  Br     -0.760611      0.898213      5.490445
  N      -2.871435     -2.962841      2.510260
  C      -6.259097     -6.091379      3.945298
  C      -7.338016     -6.987567      4.080164
  C      -8.611126     -6.504865      3.820296
  C      -8.796797     -5.163021      3.465139
  C      -7.666745     -4.361116      3.285624
  C      -7.907486     -2.919187      2.946134
  O      -8.665412     -2.249046      3.613564
  C      -7.197299     -2.305809      1.718894
  O      -6.110609     -2.600520      1.323068
  Br     -8.303886     -0.940511      0.838489
  N      -6.423127     -4.837050      3.444824
  C      -2.038834     -5.027314      5.730607
  C      -0.877834     -5.275805      6.492499
  C      -0.986513     -5.267157      7.875444
  C      -2.218475     -4.995797      8.475799
  C      -3.308689     -4.711218      7.649702
  C      -4.610253     -4.392857      8.298611
  O      -4.854270     -4.590329      9.475437
  C      -5.681696     -3.674888      7.483929
  O      -5.674400     -2.518456      7.216312
  Br     -7.211061     -4.863239      7.127226
  N      -3.228364     -4.735930      6.307770
  H      -3.282882     -3.672061     -0.780800
  H      -2.041748     -1.514822     -0.949002
  H      -1.417238     -0.270317      1.118643
  H      -7.181616     -8.008043      4.425719
  H      -9.473969     -7.162914      3.926596
  H      -9.788587     -4.744883      3.302743
  H       0.078928     -5.460004      6.006746
  H      -0.111164     -5.464638      8.494990
  H      -2.354366     -4.998006      9.556429
  N      -4.664671     -3.034793      4.536297
  H      -5.045303     -2.201323      4.989254
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.392627782006
  N      -3.967629     -4.707134      1.813202
  C      -4.251883     -5.863636      0.999944
  C      -3.117966     -6.894171      1.201734
  N      -2.890020     -7.150841      2.612723
  C      -3.767851     -8.115419      3.258039
  C      -4.361250     -7.538886      4.554191
  N      -4.969163     -6.254176      4.274044
  Mo     -4.030460     -4.499066      3.840339
  N      -2.170991     -5.061390      4.375411
  C      -1.164733     -5.602124      3.479835
  C      -1.527259     -7.052086      3.112801
  H      -0.160234     -5.562356      3.926730
  H      -1.130415     -4.979616      2.573729
  H      -1.441421     -7.675362      4.015102
  H      -0.791161     -7.436615      2.383274
  H      -5.089297     -8.241437      4.988984
  H      -3.568785     -7.394275      5.302470
  H      -4.589907     -8.348671      2.565466
  H      -3.249086     -9.066553      3.480234
  H      -4.341467     -5.595836     -0.064828
  H      -5.216701     -6.289761      1.309056
  H      -2.194617     -6.484255      0.766632
  H      -3.360957     -7.817275      0.643066
  C      -3.273734     -3.617862      1.402028
  C      -2.956800     -3.126834      0.118053
  C      -2.273757     -1.922907      0.043599
  C      -1.931932     -1.216586      1.206016
  C      -2.264294     -1.766986      2.447038
  C      -1.870819     -1.179568      3.761302
  O      -1.845331     -1.835233      4.781669
  C      -1.528537      0.345370      3.797595
  O      -1.800774      1.149479      2.956157
  Br     -0.643052      0.842276      5.458671
  N      -2.881382     -2.959102      2.516364
  C      -6.271263     -6.095462      3.935912
  C      -7.352040     -6.989070      4.078838
  C      -8.625608     -6.507465      3.816002
  C      -8.810167     -5.167158      3.453806
  C      -7.679208     -4.368400      3.267759
  C      -7.914312     -2.925160      2.928717
  O      -8.669596     -2.250415      3.592207
  C      -7.193861     -2.315783      1.699789
  O      -6.110733     -2.616026      1.301447
  Br     -8.287530     -0.934831      0.840875
  N      -6.435007     -4.845124      3.424812
  C      -2.036559     -5.021733      5.734879
  C      -0.866916     -5.251881      6.490203
  C      -0.961931     -5.226609      7.874755
  C      -2.189973     -4.956516      8.482843
  C      -3.290874     -4.693551      7.662281
  C      -4.588875     -4.374651      8.317438
  O      -4.811863     -4.527690      9.502640
  C      -5.695505     -3.714579      7.487542
  O      -5.746186     -2.561825      7.203996
  Br     -7.171968     -4.979098      7.140977
  N      -3.224260     -4.737705      6.320060
  H      -3.260703     -3.663209     -0.779798
  H      -2.013516     -1.509111     -0.931439
  H      -1.400534     -0.271487      1.142933
  H      -7.196647     -8.006490      4.434301
  H      -9.489358     -7.163749      3.929186
  H      -9.801683     -4.747363      3.292223
  H       0.087178     -5.432928      5.997880
  H      -0.078888     -5.409446      8.488942
  H      -2.314663     -4.943834      9.565006
  N      -4.679341     -3.048215      4.533546
  H      -5.063716     -2.202064      4.960306
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.393110116889
  N      -3.970935     -4.706909      1.811348
  C      -4.258673     -5.860784      0.993569
  C      -3.130208     -6.894061      1.199166
  N      -2.906824     -7.142067      2.614155
  C      -3.778909     -8.113632      3.255686
  C      -4.371702     -7.540285      4.554620
  N      -4.979843     -6.256244      4.274670
  Mo     -4.035372     -4.507131      3.836761
  N      -2.179800     -5.064799      4.379960
  C      -1.174441     -5.605257      3.480879
  C      -1.540724     -7.053096      3.110216
  H      -0.169900     -5.568383      3.928019
  H      -1.139098     -4.979819      2.576787
  H      -1.456040     -7.678899      4.010901
  H      -0.808092     -7.439694      2.377638
  H      -5.098938     -8.243808      4.988940
  H      -3.578834     -7.395312      5.302117
  H      -4.602024     -8.346092      2.564156
  H      -3.256959     -9.064287      3.472875
  H      -4.344736     -5.590576     -0.070779
  H      -5.226807     -6.282107      1.299379
  H      -2.204172     -6.490054      0.764314
  H      -3.373761     -7.819744      0.644806
  C      -3.273952     -3.614543      1.406978
  C      -2.947250     -3.120662      0.126310
  C      -2.257262     -1.920332      0.059140
  C      -1.918822     -1.217685      1.225794
  C      -2.263689     -1.767653      2.463367
  C      -1.873163     -1.179874      3.778081
  O      -1.868968     -1.827232      4.805330
  C      -1.509268      0.339771      3.807362
  O      -1.819399      1.148030      2.982653
  Br     -0.531491      0.822483      5.427090
  N      -2.889083     -2.956898      2.526308
  C      -6.286222     -6.097767      3.926590
  C      -7.369678     -6.988126      4.076889
  C      -8.643804     -6.506685      3.809944
  C      -8.825625     -5.168906      3.437393
  C      -7.692342     -4.373543      3.246772
  C      -7.922472     -2.930585      2.903988
  O      -8.684682     -2.255139      3.558943
  C      -7.188244     -2.322036      1.680602
  O      -6.107785     -2.631503      1.289499
  Br     -8.258924     -0.922220      0.830716
  N      -6.449101     -4.851009      3.406424
  C      -2.033223     -5.016278      5.739755
  C      -0.854515     -5.227718      6.486751
  C      -0.934323     -5.185583      7.872919
  C      -2.157917     -4.915802      8.490981
  C      -3.270160     -4.675515      7.677211
  C      -4.567020     -4.364583      8.337613
  O      -4.769748     -4.472556      9.530531
  C      -5.712135     -3.777737      7.491036
  O      -5.827518     -2.625836      7.197762
  Br     -7.118953     -5.123578      7.141170
  N      -3.218214     -4.739074      6.335461
  H      -3.249509     -3.652324     -0.775047
  H      -1.989446     -1.505287     -0.913186
  H      -1.382423     -0.274691      1.168213
  H      -7.214646     -8.003820      4.437938
  H      -9.509501     -7.160074      3.928793
  H      -9.816396     -4.747697      3.273592
  H       0.097555     -5.406700      5.988487
  H      -0.041717     -5.354278      8.477638
  H      -2.270957     -4.889887      9.573802
  N      -4.688630     -3.065287      4.540747
  H      -5.072351     -2.208062      4.943010
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.389413537156
  N      -3.969880     -4.714497      1.806492
  C      -4.253490     -5.867599      0.986110
  C      -3.122287     -6.895908      1.192040
  N      -2.899753     -7.143745      2.606967
  C      -3.766885     -8.122075      3.243184
  C      -4.362456     -7.551273      4.542018
  N      -4.969010     -6.266775      4.263349
  Mo     -4.034268     -4.513429      3.829288
  N      -2.181988     -5.074861      4.382490
  C      -1.173420     -5.613062      3.486019
  C      -1.534682     -7.057913      3.106031
  H      -0.171938     -5.578443      3.938755
  H      -1.133607     -4.982111      2.586170
  H      -1.450563     -7.689145      4.003286
  H      -0.799894     -7.438069      2.373462
  H      -5.090610     -8.255301      4.973851
  H      -3.569930     -7.407477      5.290201
  H      -4.588166     -8.357635      2.550707
  H      -3.241183     -9.070853      3.460222
  H      -4.339970     -5.596692     -0.078011
  H      -5.219544     -6.291745      1.291100
  H      -2.197472     -6.489093      0.759573
  H      -3.362635     -7.820267      0.635404
  C      -3.272795     -3.616537      1.402725
  C      -2.950151     -3.120557      0.122577
  C      -2.266035     -1.916731      0.058318
  C      -1.927024     -1.213332      1.226732
  C      -2.262793     -1.768285      2.462952
  C      -1.864772     -1.181759      3.775877
  O      -1.800557     -1.846777      4.769757
  C      -1.564687      0.340255      3.834257
  O      -1.980114      1.173617      3.061942
  Br     -0.467261      0.756830      5.383932
  N      -2.885138     -2.959485      2.523738
  C      -6.281098     -6.104126      3.923667
  C      -7.367134     -6.991544      4.076956
  C      -8.640302     -6.506085      3.814757
  C      -8.819169     -5.164018      3.453786
  C      -7.684527     -4.370272      3.263626
  C      -7.908547     -2.918516      2.945304
  O      -8.662838     -2.234048      3.594701
  C      -7.170602     -2.329529      1.693542
  O      -6.093477     -2.646165      1.290154
  Br     -8.231216     -0.920546      0.895660
  N      -6.442812     -4.856905      3.408706
  C      -2.042265     -5.027339      5.740359
  C      -0.874508     -5.240544      6.493783
  C      -0.964017     -5.184442      7.876831
  C      -2.187206     -4.902492      8.486948
  C      -3.289484     -4.664942      7.668168
  C      -4.587757     -4.330890      8.315343
  O      -4.806996     -4.401650      9.497169
  C      -5.702679     -3.751333      7.477572
  O      -5.798362     -2.623580      7.188123
  Br     -7.085256     -5.047371      7.148105
  N      -3.228358     -4.743622      6.330788
  H      -3.253140     -3.650925     -0.780081
  H      -2.002877     -1.498916     -0.913511
  H      -1.392842     -0.268923      1.170146
  H      -7.214560     -8.007307      4.436258
  H      -9.508192     -7.157361      3.936352
  H      -9.809036     -4.737099      3.300594
  H       0.077501     -5.428509      6.003412
  H      -0.078222     -5.350786      8.486009
  H      -2.305155     -4.862107      9.568664
  N      -4.668418     -3.068815      4.523263
  H      -5.071258     -2.236090      4.924862
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.393434628984
  N      -3.970611     -4.706619      1.803241
  C      -4.251960     -5.857620      0.980852
  C      -3.122972     -6.889545      1.190157
  N      -2.905492     -7.140136      2.606100
  C      -3.778414     -8.116233      3.240693
  C      -4.377703     -7.545715      4.537470
  N      -4.984430     -6.261265      4.257601
  Mo     -4.043060     -4.509158      3.827578
  N      -2.188196     -5.067173      4.385367
  C      -1.179607     -5.604141      3.487225
  C      -1.541099     -7.050527      3.108635
  H      -0.177240     -5.568587      3.938795
  H      -1.140531     -4.974101      2.586550
  H      -1.458032     -7.680861      4.006426
  H      -0.805081     -7.431410      2.377422
  H      -5.106813     -8.250413      4.966652
  H      -3.588128     -7.402214      5.288863
  H      -4.598513     -8.349492      2.545650
  H      -3.255590     -9.066102      3.458765
  H      -4.333363     -5.584412     -0.083579
  H      -5.221274     -6.280284      1.281136
  H      -2.195058     -6.485141      0.760082
  H      -3.363473     -7.813726      0.633383
  C      -3.272123     -3.612609      1.405652
  C      -2.935351     -3.124944      0.126245
  C      -2.243129     -1.926313      0.062665
  C      -1.908833     -1.224189      1.230860
  C      -2.263388     -1.771325      2.466649
  C      -1.878720     -1.181530      3.782867
  O      -1.877422     -1.830278      4.809153
  C      -1.521011      0.335194      3.812514
  O      -1.892688      1.151689      3.016222
  Br     -0.427809      0.782936      5.370881
  N      -2.893625     -2.957089      2.527263
  C      -6.292506     -6.101082      3.919488
  C      -7.374134     -6.991250      4.077439
  C      -8.649471     -6.510006      3.816861
  C      -8.833005     -5.170822      3.448273
  C      -7.701092     -4.375118      3.252202
  C      -7.929537     -2.929271      2.915705
  O      -8.698148     -2.252087      3.555862
  C      -7.181406     -2.326376      1.690729
  O      -6.098150     -2.641499      1.299593
  Br     -8.235979     -0.910248      0.867832
  N      -6.457668     -4.855632      3.401457
  C      -2.041594     -5.017498      5.744084
  C      -0.862405     -5.223875      6.488693
  C      -0.937940     -5.170991      7.874008
  C      -2.158410     -4.895664      8.494539
  C      -3.272377     -4.665962      7.682949
  C      -4.565906     -4.343118      8.345783
  O      -4.756063     -4.404419      9.552189
  C      -5.719526     -3.790778      7.493325
  O      -5.854662     -2.652084      7.184871
  Br     -7.093962     -5.170243      7.172373
  N      -3.225228     -4.744417      6.342529
  H      -3.231882     -3.658563     -0.775211
  H      -1.967086     -1.513017     -0.907886
  H      -1.368601     -0.283716      1.175059
  H      -7.216554     -8.005837      4.438973
  H      -9.514674     -7.162775      3.942238
  H      -9.824387     -4.748541      3.292525
  H       0.088450     -5.404048      5.989899
  H      -0.043294     -5.333781      8.475296
  H      -2.267233     -4.857203      9.577733
  N      -4.697497     -3.070718      4.539866
  H      -5.087099     -2.203547      4.926220
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.389105471686
  N      -3.971504     -4.700139      1.804192
  C      -4.256190     -5.851781      0.982495
  C      -3.128631     -6.888400      1.190830
  N      -2.911227     -7.141653      2.604500
  C      -3.785288     -8.116381      3.238018
  C      -4.384943     -7.544702      4.533892
  N      -4.989484     -6.259498      4.252979
  Mo     -4.047145     -4.502075      3.827486
  N      -2.205600     -5.063836      4.385734
  C      -1.193364     -5.601248      3.488719
  C      -1.549932     -7.048819      3.110972
  H      -0.192263     -5.561399      3.942234
  H      -1.153009     -4.972250      2.587306
  H      -1.469625     -7.678969      4.009493
  H      -0.809412     -7.428754      2.382237
  H      -5.114824     -8.248766      4.962339
  H      -3.595943     -7.401485      5.286264
  H      -4.605102     -8.347765      2.541346
  H      -3.263057     -9.067371      3.455904
  H      -4.336022     -5.578652     -0.081559
  H      -5.227389     -6.272469      1.282032
  H      -2.198785     -6.485756      0.760686
  H      -3.373032     -7.812002      0.633339
  C      -3.264584     -3.610241      1.404584
  C      -2.912062     -3.129694      0.124699
  C      -2.210491     -1.936252      0.060356
  C      -1.888401     -1.228200      1.229933
  C      -2.260589     -1.766882      2.466160
  C      -1.895674     -1.159563      3.786284
  O      -1.915636     -1.784655      4.835384
  C      -1.521377      0.352496      3.784425
  O      -1.871441      1.144746      2.973024
  Br     -0.439410      0.838028      5.319497
  N      -2.892484     -2.950435      2.526262
  C      -6.299875     -6.091957      3.924425
  C      -7.384290     -6.978564      4.090833
  C      -8.658692     -6.492562      3.828464
  C      -8.837609     -5.153828      3.454139
  C      -7.702288     -4.361354      3.257218
  C      -7.923794     -2.921420      2.902021
  O      -8.701209     -2.240320      3.544324
  C      -7.167005     -2.311963      1.698002
  O      -6.084776     -2.635106      1.313364
  Br     -8.211421     -0.910143      0.775728
  N      -6.462026     -4.845838      3.408671
  C      -2.051778     -5.012239      5.745802
  C      -0.858857     -5.213015      6.477794
  C      -0.915558     -5.148139      7.870163
  C      -2.133968     -4.880132      8.502656
  C      -3.264643     -4.665721      7.698690
  C      -4.559875     -4.379049      8.372462
  O      -4.737378     -4.496946      9.528840
  C      -5.759608     -3.868703      7.536736
  O      -5.958764     -2.728887      7.181257
  Br     -7.098541     -5.317070      7.263908
  N      -3.234044     -4.741864      6.355019
  H      -3.201943     -3.665142     -0.778447
  H      -1.921539     -1.530863     -0.910992
  H      -1.346234     -0.288322      1.176337
  H      -7.228907     -7.992584      4.455839
  H      -9.527033     -7.141583      3.954585
  H      -9.827941     -4.730620      3.292536
  H       0.088865     -5.390960      5.967475
  H      -0.007785     -5.298214      8.464734
  H      -2.230884     -4.837777      9.589871
  N      -4.685004     -3.078567      4.542643
  H      -5.041443     -2.223241      4.914392
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.393867498617
  N      -3.970661     -4.700964      1.801876
  C      -4.251868     -5.850567      0.976509
  C      -3.124061     -6.885626      1.185506
  N      -2.909975     -7.139773      2.600941
  C      -3.784075     -8.117069      3.232830
  C      -4.385977     -7.548093      4.529779
  N      -4.992536     -6.263889      4.250163
  Mo     -4.051257     -4.506101      3.826105
  N      -2.203789     -5.063856      4.389129
  C      -1.191902     -5.598047      3.489613
  C      -1.547487     -7.045540      3.108167
  H      -0.189945     -5.558600      3.942714
  H      -1.152741     -4.967226      2.589323
  H      -1.465403     -7.677310      4.005123
  H      -0.806953     -7.422794      2.378189
  H      -5.115668     -8.253837      4.956358
  H      -3.597640     -7.405667      5.283227
  H      -4.603438     -8.349194      2.535693
  H      -3.260701     -9.067503      3.449970
  H      -4.331274     -5.574419     -0.087193
  H      -5.222776     -6.273102      1.273600
  H      -2.194264     -6.481598      0.757427
  H      -3.365549     -7.809236      0.626929
  C      -3.268265     -3.609564      1.407874
  C      -2.918671     -3.128307      0.129659
  C      -2.221742     -1.931720      0.068137
  C      -1.897432     -1.226660      1.237608
  C      -2.262542     -1.770518      2.471225
  C      -1.882188     -1.176044      3.784522
  O      -1.886437     -1.813529      4.812403
  C      -1.509205      0.334693      3.800750
  O      -1.898389      1.146397      3.014871
  Br     -0.380002      0.790075      5.326353
  N      -2.897749     -2.953078      2.530458
  C      -6.302235     -6.100378      3.921676
  C      -7.383915     -6.989106      4.088541
  C      -8.660290     -6.506394      3.830713
  C      -8.843733     -5.169262      3.454404
  C      -7.711882     -4.374429      3.251914
  C      -7.940424     -2.936122      2.892231
  O      -8.727382     -2.263948      3.522285
  C      -7.176353     -2.324310      1.685951
  O      -6.092808     -2.640621      1.316367
  Br     -8.213435     -0.905306      0.816480
  N      -6.468829     -4.855054      3.403745
  C      -2.049500     -5.012243      5.750223
  C      -0.860052     -5.210132      6.486762
  C      -0.923658     -5.153464      7.874564
  C      -2.141869     -4.883823      8.503117
  C      -3.265914     -4.664404      7.697826
  C      -4.558215     -4.353059      8.366043
  O      -4.738613     -4.422196      9.564858
  C      -5.729894     -3.831426      7.508487
  O      -5.887070     -2.697377      7.180479
  Br     -7.077205     -5.245948      7.197319
  N      -3.231071     -4.747366      6.356309
  H      -3.208531     -3.664702     -0.772375
  H      -1.935390     -1.522108     -0.900901
  H      -1.354056     -0.287297      1.183995
  H      -7.224455     -8.003020      4.452850
  H      -9.526278     -7.157105      3.960655
  H      -9.835579     -4.748360      3.295316
  H       0.089167     -5.386724      5.981266
  H      -0.020828     -5.309553      8.469079
  H      -2.242868     -4.844195      9.586662
  N      -4.711233     -3.073361      4.553250
  H      -5.072809     -2.196465      4.925605
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.392329763490
  N      -3.974161     -4.706689      1.792455
  C      -4.248828     -5.853825      0.963935
  C      -3.120403     -6.882128      1.179498
  N      -2.911812     -7.134143      2.596159
  C      -3.784604     -8.115013      3.220516
  C      -4.391720     -7.550296      4.516191
  N      -4.997451     -6.265863      4.236887
  Mo     -4.057969     -4.513813      3.816070
  N      -2.208601     -5.075804      4.394856
  C      -1.196313     -5.606097      3.496583
  C      -1.551811     -7.048272      3.107501
  H      -0.196551     -5.571373      3.952427
  H      -1.154855     -4.969950      2.600585
  H      -1.473340     -7.684358      4.001379
  H      -0.811658     -7.423016      2.379099
  H      -5.120341     -8.258496      4.938866
  H      -3.606505     -7.407537      5.271785
  H      -4.599399     -8.347849      2.520568
  H      -3.260874     -9.063535      3.438185
  H      -4.323750     -5.578821     -0.099597
  H      -5.218443     -6.278036      1.256236
  H      -2.190838     -6.476860      0.758049
  H      -3.354935     -7.805033      0.620283
  C      -3.263464     -3.611178      1.407884
  C      -2.901075     -3.133924      0.128918
  C      -2.198003     -1.941275      0.071398
  C      -1.883863     -1.233108      1.245542
  C      -2.269836     -1.768284      2.479950
  C      -1.911087     -1.160816      3.802529
  O      -1.984359     -1.777653      4.875578
  C      -1.513573      0.344499      3.786645
  O      -1.910516      1.149289      3.003590
  Br     -0.346432      0.797757      5.265808
  N      -2.905627     -2.951588      2.536010
  C      -6.310740     -6.102912      3.903254
  C      -7.391385     -6.992543      4.072307
  C      -8.667201     -6.511694      3.817724
  C      -8.852020     -5.172976      3.447097
  C      -7.720562     -4.377315      3.244187
  C      -7.949450     -2.928663      2.917752
  O      -8.735937     -2.251266      3.532547
  C      -7.173277     -2.328703      1.704532
  O      -6.084540     -2.658143      1.321434
  Br     -8.192856     -0.884911      0.903101
  N      -6.477763     -4.859545      3.387523
  C      -2.052775     -5.020870      5.752005
  C      -0.865519     -5.215045      6.486077
  C      -0.925808     -5.150383      7.868582
  C      -2.138857     -4.870668      8.501549
  C      -3.261266     -4.659140      7.701917
  C      -4.547548     -4.323665      8.375541
  O      -4.722415     -4.324491      9.585225
  C      -5.715000     -3.836797      7.527346
  O      -5.898651     -2.720029      7.184394
  Br     -7.019965     -5.284200      7.251443
  N      -3.231312     -4.756254      6.364175
  H      -3.182930     -3.672592     -0.775500
  H      -1.899214     -1.534722     -0.897117
  H      -1.339835     -0.294309      1.194883
  H      -7.231856     -8.005606      4.434221
  H      -9.532078     -7.163172      3.949730
  H      -9.843974     -4.751220      3.296940
  H       0.081931     -5.392170      5.982738
  H      -0.022871     -5.301901      8.456959
  H      -2.235223     -4.815186      9.584369
  N      -4.706127     -3.101206      4.551427
  H      -5.079746     -2.212134      4.900802
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.393865214997
  N      -3.973717     -4.701138      1.789363
  C      -4.246373     -5.846186      0.958243
  C      -3.121239     -6.878903      1.178567
  N      -2.918524     -7.130195      2.596941
  C      -3.793316     -8.113161      3.217801
  C      -4.402603     -7.549275      4.512309
  N      -5.009019     -6.265343      4.231816
  Mo     -4.064910     -4.516730      3.811062
  N      -2.216378     -5.073230      4.402150
  C      -1.203521     -5.602760      3.502643
  C      -1.558530     -7.044715      3.112401
  H      -0.203540     -5.568508      3.958396
  H      -1.160842     -4.965677      2.607019
  H      -1.483190     -7.681292      4.006719
  H      -0.815900     -7.420098      2.385411
  H      -5.132706     -8.257324      4.933645
  H      -3.618602     -7.406160      5.269318
  H      -4.607505     -8.343920      2.515907
  H      -3.269871     -9.062596      3.434111
  H      -4.314179     -5.569103     -0.105649
  H      -5.218836     -6.268124      1.244926
  H      -2.188820     -6.477447      0.758406
  H      -3.358089     -7.801944      0.619551
  C      -3.265504     -3.604073      1.408471
  C      -2.894682     -3.127451      0.134198
  C      -2.194943     -1.932290      0.083310
  C      -1.885090     -1.227599      1.257989
  C      -2.269413     -1.769203      2.487032
  C      -1.891426     -1.177387      3.799215
  O      -1.910987     -1.811710      4.830415
  C      -1.505845      0.329918      3.809141
  O      -2.007754      1.168288      3.099186
  Br     -0.153846      0.720930      5.189760
  N      -2.913340     -2.947394      2.538471
  C      -6.322284     -6.103234      3.900018
  C      -7.402320     -6.992317      4.076595
  C      -8.679063     -6.512642      3.818598
  C      -8.864137     -5.175851      3.440160
  C      -7.733205     -4.381572      3.230907
  C      -7.955983     -2.936541      2.889334
  O      -8.743357     -2.255374      3.502830
  C      -7.172189     -2.333917      1.690430
  O      -6.085446     -2.666324      1.305196
  Br     -8.185755     -0.886261      0.859617
  N      -6.490338     -4.863358      3.374807
  C      -2.056296     -5.010226      5.760302
  C      -0.861018     -5.192346      6.485975
  C      -0.909366     -5.116791      7.869923
  C      -2.119021     -4.839661      8.509766
  C      -3.251220     -4.644349      7.716348
  C      -4.536123     -4.318748      8.394855
  O      -4.691278     -4.303773      9.599610
  C      -5.739879     -3.880511      7.543877
  O      -5.983050     -2.767852      7.182132
  Br     -6.995903     -5.403912      7.293328
  N      -3.232799     -4.753233      6.379355
  H      -3.169993     -3.665695     -0.771794
  H      -1.892021     -1.524205     -0.881674
  H      -1.336850     -0.290956      1.210464
  H      -7.242153     -8.002402      4.449489
  H      -9.544281     -7.163377      3.955790
  H      -9.856252     -4.754593      3.286982
  H       0.083679     -5.367255      5.974608
  H      -0.000500     -5.258807      8.453079
  H      -2.206496     -4.775715      9.593505
  N      -4.722793     -3.107289      4.548117
  H      -5.099038     -2.206639      4.870757
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.391672873264
  N      -3.970183     -4.690423      1.797286
  C      -4.249881     -5.833589      0.960103
  C      -3.129661     -6.878710      1.177648
  N      -2.933932     -7.131021      2.597390
  C      -3.810597     -8.116411      3.217399
  C      -4.415281     -7.555064      4.518150
  N      -5.019879     -6.269754      4.243981
  Mo     -4.068369     -4.512760      3.820853
  N      -2.236446     -5.061310      4.401504
  C      -1.219893     -5.593217      3.497957
  C      -1.571905     -7.042066      3.111457
  H      -0.219003     -5.551629      3.953999
  H      -1.177618     -4.960150      2.599066
  H      -1.494875     -7.677454      4.006580
  H      -0.826842     -7.417547      2.382169
  H      -5.146736     -8.263018      4.938136
  H      -3.627742     -7.418368      5.274430
  H      -4.629980     -8.342074      2.515441
  H      -3.286688     -9.069996      3.427620
  H      -4.317649     -5.548038     -0.103117
  H      -5.229667     -6.251930      1.243850
  H      -2.190895     -6.479994      0.757478
  H      -3.370394     -7.803598      0.619178
  C      -3.264828     -3.599566      1.416398
  C      -2.892405     -3.122227      0.145409
  C      -2.189243     -1.927822      0.094136
  C      -1.875885     -1.227263      1.266120
  C      -2.260556     -1.771647      2.492013
  C      -1.887049     -1.175906      3.805949
  O      -1.918714     -1.794105      4.838757
  C      -1.474468      0.316620      3.812218
  O      -1.911366      1.141553      3.083619
  Br     -0.205089      0.724259      5.220442
  N      -2.909765     -2.946512      2.543475
  C      -6.330760     -6.104117      3.917450
  C      -7.408895     -6.993654      4.098551
  C      -8.687709     -6.514313      3.839940
  C      -8.873360     -5.182975      3.444925
  C      -7.744193     -4.387759      3.227587
  C      -7.977543     -2.964445      2.825426
  O      -8.805784     -2.310446      3.429886
  C      -7.178922     -2.334719      1.644150
  O      -6.098456     -2.654153      1.317988
  Br     -8.166078     -0.887883      0.743719
  N      -6.499521     -4.864584      3.384515
  C      -2.057358     -4.999629      5.765691
  C      -0.846729     -5.174392      6.478474
  C      -0.877633     -5.093819      7.873713
  C      -2.087029     -4.830617      8.526265
  C      -3.234612     -4.645603      7.736082
  C      -4.523937     -4.340708      8.408407
  O      -4.686972     -4.355647      9.608672
  C      -5.725564     -3.914121      7.522122
  O      -5.954724     -2.789237      7.217144
  Br     -6.959130     -5.413378      7.167567
  N      -3.229266     -4.752362      6.393864
  H      -3.171071     -3.658409     -0.758801
  H      -1.888356     -1.518352     -0.868073
  H      -1.327080     -0.289411      1.220705
  H      -7.243133     -8.002962      4.475289
  H      -9.553371     -7.162545      3.980423
  H      -9.866738     -4.766693      3.278700
  H       0.096631     -5.346790      5.954538
  H       0.045612     -5.228196      8.449583
  H      -2.164275     -4.772385      9.614225
  N      -4.758283     -3.086898      4.586054
  H      -5.052044     -2.185582      4.909663
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.395104533078
  N      -3.971691     -4.696473      1.786306
  C      -4.244762     -5.838630      0.949536
  C      -3.122530     -6.876865      1.172665
  N      -2.928645     -7.129227      2.592155
  C      -3.805870     -8.114533      3.207560
  C      -4.415407     -7.553786      4.504235
  N      -5.019707     -6.268289      4.227380
  Mo     -4.072108     -4.518497      3.808053
  N      -2.231512     -5.071676      4.406872
  C      -1.216091     -5.601336      3.505419
  C      -1.569225     -7.044665      3.112062
  H      -0.216125     -5.565404      3.962542
  H      -1.171882     -4.963911      2.609995
  H      -1.496173     -7.683270      4.005003
  H      -0.823484     -7.418393      2.385731
  H      -5.147099     -8.262138      4.922136
  H      -3.631362     -7.415108      5.262737
  H      -4.620492     -8.341394      2.503231
  H      -3.282874     -9.066073      3.420589
  H      -4.308315     -5.556295     -0.113631
  H      -5.221336     -6.259536      1.230376
  H      -2.185755     -6.476660      0.756671
  H      -3.359163     -7.800425      0.612793
  C      -3.261646     -3.601099      1.410735
  C      -2.881864     -3.126487      0.139033
  C      -2.176799     -1.933468      0.091167
  C      -1.870851     -1.230942      1.267035
  C      -2.264722     -1.772468      2.492951
  C      -1.896719     -1.175074      3.809532
  O      -1.944556     -1.792011      4.854305
  C      -1.490805      0.320986      3.809435
  O      -1.973064      1.154386      3.103621
  Br     -0.161659      0.713701      5.177085
  N      -2.914796     -2.946839      2.541722
  C      -6.333156     -6.103761      3.901777
  C      -7.411879     -6.992409      4.085158
  C      -8.689564     -6.512854      3.830005
  C      -8.875411     -5.179398      3.442495
  C      -7.745376     -4.385786      3.224066
  C      -7.971894     -2.949487      2.856782
  O      -8.779195     -2.277163      3.458735
  C      -7.174812     -2.337797      1.672876
  O      -6.087804     -2.669944      1.310754
  Br     -8.170179     -0.882033      0.820979
  N      -6.502047     -4.865804      3.371136
  C      -2.059618     -5.004240      5.767415
  C      -0.853902     -5.176661      6.483658
  C      -0.888027     -5.094791      7.870956
  C      -2.094036     -4.823097      8.521162
  C      -3.236283     -4.639372      7.734583
  C      -4.519828     -4.316246      8.415263
  O      -4.671356     -4.288295      9.620018
  C      -5.728574     -3.908833      7.549640
  O      -5.985077     -2.802403      7.198610
  Br     -6.947011     -5.444803      7.279127
  N      -3.231211     -4.755827      6.396209
  H      -3.154817     -3.664129     -0.767122
  H      -1.867539     -1.525443     -0.871251
  H      -1.321166     -0.294123      1.223298
  H      -7.249035     -8.001183      4.461154
  H      -9.554700     -7.161751      3.972624
  H      -9.868119     -4.760389      3.286564
  H       0.088216     -5.348962      5.964698
  H       0.029721     -5.229624      8.445829
  H      -2.172177     -4.757563      9.605066
  N      -4.745121     -3.111031      4.562768
  H      -5.099697     -2.200419      4.869462
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.395390151432
  N      -3.974837     -4.694326      1.781350
  C      -4.242933     -5.834074      0.941190
  C      -3.121774     -6.868783      1.170294
  N      -2.935057     -7.118585      2.591181
  C      -3.811798     -8.109157      3.198800
  C      -4.426913     -7.554326      4.494939
  N      -5.032805     -6.269516      4.219464
  Mo     -4.083734     -4.523278      3.801073
  N      -2.249290     -5.071582      4.415321
  C      -1.231217     -5.596930      3.514762
  C      -1.579828     -7.037015      3.117675
  H      -0.233882     -5.560373      3.974467
  H      -1.185803     -4.956810      2.621333
  H      -1.510525     -7.677206      4.009640
  H      -0.831953     -7.407733      2.394225
  H      -5.157581     -8.265724      4.909040
  H      -3.645510     -7.415515      5.255657
  H      -4.622261     -8.334739      2.490739
  H      -3.287685     -9.059492      3.410026
  H      -4.300341     -5.551852     -0.121697
  H      -5.218924     -6.255462      1.216129
  H      -2.185208     -6.467787      0.759938
  H      -3.353893     -7.791971      0.609935
  C      -3.262474     -3.595444      1.411767
  C      -2.869553     -3.121738      0.142907
  C      -2.161507     -1.929826      0.101368
  C      -1.863517     -1.228621      1.280532
  C      -2.269233     -1.770018      2.503397
  C      -1.896888     -1.180347      3.818478
  O      -1.960658     -1.798289      4.866846
  C      -1.461422      0.311217      3.809643
  O      -1.990011      1.164726      3.156182
  Br     -0.002993      0.659181      5.071913
  N      -2.925593     -2.940652      2.547069
  C      -6.347701     -6.105287      3.893273
  C      -7.425790     -6.993845      4.084814
  C      -8.703878     -6.516653      3.828673
  C      -8.891238     -5.185136      3.433542
  C      -7.762090     -4.391678      3.208794
  C      -7.988876     -2.955751      2.839706
  O      -8.806241     -2.285462      3.428186
  C      -7.172816     -2.344943      1.656621
  O      -6.087953     -2.684485      1.304052
  Br     -8.140984     -0.871399      0.815333
  N      -6.517931     -4.871213      3.355192
  C      -2.069544     -4.997616      5.774389
  C      -0.856601     -5.156600      6.479969
  C      -0.877965     -5.063753      7.865455
  C      -2.078588     -4.793351      8.525135
  C      -3.229728     -4.628738      7.748246
  C      -4.509255     -4.306616      8.435099
  O      -4.643333     -4.224853      9.642384
  C      -5.736253     -3.968438      7.577090
  O      -6.048743     -2.880556      7.207254
  Br     -6.882183     -5.569870      7.345319
  N      -3.237406     -4.756625      6.413528
  H      -3.134378     -3.659176     -0.766854
  H      -1.841816     -1.523055     -0.859115
  H      -1.309206     -0.294341      1.241266
  H      -7.262199     -7.999732      4.467760
  H      -9.568628     -7.165225      3.976871
  H      -9.884686     -4.767442      3.277221
  H       0.082795     -5.325097      5.955262
  H       0.046748     -5.186518      8.431322
  H      -2.145602     -4.714404      9.609514
  N      -4.757484     -3.127156      4.567360
  H      -5.092615     -2.210462      4.843294
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.396262803702
  N      -3.971451     -4.692253      1.769454
  C      -4.232440     -5.829731      0.925057
  C      -3.112674     -6.865971      1.164454
  N      -2.940353     -7.117072      2.586836
  C      -3.823124     -8.108953      3.184562
  C      -4.444399     -7.557146      4.478235
  N      -5.045761     -6.270360      4.202242
  Mo     -4.093404     -4.528525      3.786761
  N      -2.265386     -5.075268      4.428069
  C      -1.243523     -5.600034      3.529073
  C      -1.589246     -7.038714      3.125453
  H      -0.247775     -5.564994      3.992555
  H      -1.193245     -4.957380      2.637534
  H      -1.527743     -7.682434      4.015690
  H      -0.834838     -7.407237      2.406988
  H      -5.179147     -8.267951      4.885722
  H      -3.667087     -7.421999      5.243806
  H      -4.629403     -8.330935      2.470536
  H      -3.301539     -9.060717      3.396049
  H      -4.279678     -5.545719     -0.138078
  H      -5.211453     -6.251908      1.190566
  H      -2.171647     -6.464248      0.763451
  H      -3.340118     -7.788527      0.600991
  C      -3.254685     -3.592263      1.407375
  C      -2.850656     -3.120860      0.142087
  C      -2.142371     -1.928826      0.106066
  C      -1.853868     -1.227953      1.287916
  C      -2.268636     -1.770297      2.506773
  C      -1.901037     -1.177855      3.823606
  O      -1.971649     -1.782343      4.874635
  C      -1.464029      0.307460      3.811805
  O      -2.034318      1.171390      3.212383
  Br      0.073358      0.628507      4.976559
  N      -2.928251     -2.938312      2.545686
  C      -6.362505     -6.100904      3.886800
  C      -7.442198     -6.984296      4.090498
  C      -8.719174     -6.502918      3.840277
  C      -8.903681     -5.173733      3.437558
  C      -7.772733     -4.386412      3.199568
  C      -7.991626     -2.951471      2.823439
  O      -8.809094     -2.272917      3.401244
  C      -7.165261     -2.350773      1.645629
  O      -6.082491     -2.700622      1.292044
  Br     -8.118529     -0.869038      0.801246
  N      -6.530433     -4.870307      3.341335
  C      -2.078914     -4.991793      5.786308
  C      -0.856994     -5.137593      6.479878
  C      -0.862404     -5.034054      7.864411
  C      -2.056212     -4.764665      8.536148
  C      -3.216958     -4.618944      7.770258
  C      -4.493754     -4.302976      8.462585
  O      -4.612695     -4.179003      9.667355
  C      -5.738571     -4.035613      7.604577
  O      -6.104199     -2.977230      7.203018
  Br     -6.812048     -5.700959      7.427954
  N      -3.240034     -4.757545      6.437841
  H      -3.107870     -3.659268     -0.769306
  H      -1.815544     -1.522142     -0.851402
  H      -1.300383     -0.292745      1.253371
  H      -7.281339     -7.988437      4.478348
  H      -9.585362     -7.147201      3.997862
  H      -9.896224     -4.753267      3.285133
  H       0.078182     -5.302421      5.946695
  H       0.069402     -5.145857      8.420285
  H      -2.110382     -4.673142      9.621676
  N      -4.769272     -3.143881      4.561525
  H      -5.138894     -2.225967      4.806477
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.397222920750
  N      -3.967407     -4.687407      1.756480
  C      -4.216397     -5.824965      0.907942
  C      -3.096128     -6.860130      1.163128
  N      -2.946821     -7.110383      2.589153
  C      -3.836521     -8.104807      3.173774
  C      -4.466169     -7.558511      4.466060
  N      -5.061059     -6.269390      4.189984
  Mo     -4.107356     -4.531253      3.772047
  N      -2.289784     -5.072044      4.447382
  C      -1.260608     -5.595944      3.551982
  C      -1.600545     -7.034970      3.142936
  H      -0.267900     -5.558939      4.022220
  H      -1.204369     -4.952780      2.661059
  H      -1.547981     -7.681370      4.031538
  H      -0.837464     -7.400948      2.430494
  H      -5.206573     -8.268639      4.863790
  H      -3.694177     -7.429939      5.238537
  H      -4.637188     -8.322439      2.451781
  H      -3.317045     -9.058000      3.385154
  H      -4.252559     -5.539977     -0.155565
  H      -5.198058     -6.251268      1.162317
  H      -2.149807     -6.452719      0.777234
  H      -3.310316     -7.784403      0.596135
  C      -3.249916     -3.587054      1.402132
  C      -2.846400     -3.114896      0.139237
  C      -2.140153     -1.921513      0.104383
  C      -1.851816     -1.223971      1.286693
  C      -2.265727     -1.770620      2.502060
  C      -1.884303     -1.183105      3.815260
  O      -1.966017     -1.768003      4.873620
  C      -1.425784      0.292216      3.796563
  O      -2.026469      1.171414      3.261533
  Br      0.195644      0.589883      4.858018
  N      -2.927721     -2.936120      2.540407
  C      -6.379776     -6.096060      3.881497
  C      -7.460562     -6.975594      4.091878
  C      -8.737854     -6.493315      3.839886
  C      -8.920830     -5.168493      3.427281
  C      -7.788582     -4.384667      3.183335
  C      -8.007406     -2.953773      2.795973
  O      -8.834957     -2.274231      3.360746
  C      -7.174510     -2.353655      1.640953
  O      -6.088792     -2.713473      1.290722
  Br     -8.116069     -0.862815      0.783542
  N      -6.546312     -4.868904      3.328163
  C      -2.091681     -4.979693      5.805988
  C      -0.857168     -5.108672      6.485666
  C      -0.842044     -5.000489      7.870523
  C      -2.028448     -4.742830      8.558098
  C      -3.200384     -4.614203      7.805745
  C      -4.477361     -4.312097      8.502492
  O      -4.594511     -4.168966      9.699046
  C      -5.729935     -4.110307      7.630271
  O      -6.135048     -3.085221      7.198805
  Br     -6.734456     -5.822926      7.487473
  N      -3.241981     -4.754370      6.474318
  H      -3.102589     -3.653956     -0.770704
  H      -1.813573     -1.512867     -0.851137
  H      -1.298652     -0.287991      1.254881
  H      -7.300772     -7.978433      4.484103
  H      -9.604824     -7.135018      4.001122
  H      -9.913110     -4.748638      3.271750
  H       0.073527     -5.265743      5.943535
  H       0.099583     -5.102286      8.412703
  H      -2.068852     -4.652061      9.641642
  N      -4.790324     -3.154274      4.568109
  H      -5.200620     -2.238506      4.787659
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.398113987194
  N      -3.961498     -4.685528      1.743199
  C      -4.203318     -5.823870      0.892676
  C      -3.085336     -6.859319      1.162133
  N      -2.956503     -7.107821      2.590070
  C      -3.854911     -8.101552      3.163168
  C      -4.489451     -7.557971      4.454143
  N      -5.077359     -6.265491      4.179111
  Mo     -4.115662     -4.534401      3.756665
  N      -2.312685     -5.072359      4.462427
  C      -1.278578     -5.599843      3.569794
  C      -1.616186     -7.038326      3.158738
  H      -0.288082     -5.562070      4.044763
  H      -1.217066     -4.957885      2.678367
  H      -1.573862     -7.685480      4.047184
  H      -0.846496     -7.404815      2.453558
  H      -5.235298     -8.266234      4.844504
  H      -3.721255     -7.436250      5.231801
  H      -4.651655     -8.312343      2.434329
  H      -3.340009     -9.057788      3.373707
  H      -4.228995     -5.539998     -0.171100
  H      -5.187527     -6.251316      1.137322
  H      -2.134130     -6.448395      0.790113
  H      -3.289640     -7.785143      0.593292
  C      -3.239293     -3.585396      1.394923
  C      -2.830733     -3.111804      0.132924
  C      -2.124512     -1.917435      0.100375
  C      -1.843265     -1.219921      1.285917
  C      -2.260836     -1.769802      2.499299
  C      -1.881872     -1.175169      3.815421
  O      -1.969490     -1.744121      4.879252
  C      -1.426193      0.292252      3.793895
  O      -2.061727      1.181925      3.323362
  Br      0.239482      0.564074      4.764043
  N      -2.922502     -2.935382      2.535359
  C      -6.395447     -6.085481      3.877321
  C      -7.478811     -6.958378      4.098540
  C      -8.753790     -6.472853      3.846796
  C      -8.932611     -5.151568      3.422410
  C      -7.798032     -4.373709      3.169297
  C      -8.016158     -2.948183      2.765638
  O      -8.856597     -2.270343      3.315628
  C      -7.168843     -2.352569      1.615750
  O      -6.085772     -2.724959      1.278913
  Br     -8.082945     -0.854221      0.738393
  N      -6.557154     -4.861695      3.315738
  C      -2.103359     -4.969170      5.820666
  C      -0.857958     -5.083444      6.482601
  C      -0.821952     -4.967315      7.866945
  C      -1.999173     -4.717733      8.572477
  C      -3.181858     -4.606282      7.836408
  C      -4.457111     -4.320113      8.541777
  O      -4.568178     -4.136974      9.736164
  C      -5.717405     -4.205915      7.668595
  O      -6.184882     -3.218718      7.204732
  Br     -6.622439     -5.981750      7.579957
  N      -3.242308     -4.748177      6.506660
  H      -3.083271     -3.650936     -0.778531
  H      -1.794598     -1.507545     -0.854525
  H      -1.293306     -0.280793      1.258762
  H      -7.323487     -7.959524      4.496670
  H      -9.622243     -7.110229      4.014578
  H      -9.923730     -4.730436      3.264138
  H       0.067005     -5.236374      5.929568
  H       0.128014     -5.059726      8.393608
  H      -2.024708     -4.623908      9.655015
  N      -4.795963     -3.171006      4.573491
  H      -5.234254     -2.262513      4.762619
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.399017498579
  N      -3.958548     -4.684080      1.730812
  C      -4.192834     -5.822991      0.878101
  C      -3.076604     -6.854537      1.161634
  N      -2.966902     -7.100389      2.592010
  C      -3.870497     -8.096191      3.152919
  C      -4.509095     -7.557704      4.444155
  N      -5.092696     -6.262584      4.171460
  Mo     -4.124873     -4.538083      3.743455
  N      -2.335236     -5.070526      4.478175
  C      -1.297080     -5.599813      3.588014
  C      -1.632036     -7.036787      3.175071
  H      -0.309004     -5.561202      4.066947
  H      -1.232436     -4.958118      2.696841
  H      -1.599524     -7.684402      4.063661
  H      -0.856973     -7.404122      2.477099
  H      -5.258520     -8.265706      4.827607
  H      -3.744064     -7.442158      5.225884
  H      -4.663773     -8.299849      2.418098
  H      -3.358437     -9.054904      3.360190
  H      -4.208425     -5.540422     -0.186253
  H      -5.178448     -6.251989      1.113376
  H      -2.122695     -6.438808      0.803793
  H      -3.268492     -7.781505      0.591107
  C      -3.234891     -3.582403      1.388555
  C      -2.826290     -3.103714      0.127458
  C      -2.122326     -1.907228      0.098268
  C      -1.840703     -1.214141      1.286769
  C      -2.258474     -1.769039      2.498607
  C      -1.872662     -1.177421      3.815278
  O      -1.966566     -1.743223      4.882144
  C      -1.394371      0.283224      3.791383
  O      -2.048420      1.189886      3.385261
  Br      0.352805      0.506099      4.635973
  N      -2.920909     -2.934628      2.531901
  C      -6.410150     -6.078660      3.872681
  C      -7.496090     -6.946617      4.101728
  C      -8.769947     -6.461278      3.846660
  C      -8.946057     -5.142883      3.411999
  C      -7.810141     -4.368599      3.153732
  C      -8.031645     -2.946379      2.739930
  O      -8.885764     -2.273100      3.273822
  C      -7.168365     -2.353015      1.594433
  O      -6.086586     -2.736501      1.271117
  Br     -8.055049     -0.841385      0.718646
  N      -6.569093     -4.857759      3.303171
  C      -2.115285     -4.955186      5.837051
  C      -0.860878     -5.050813      6.484887
  C      -0.805606     -4.920141      7.870055
  C      -1.975324     -4.682096      8.592388
  C      -3.169317     -4.598715      7.866773
  C      -4.447875     -4.336433      8.572519
  O      -4.561426     -4.116332      9.760561
  C      -5.711465     -4.310720      7.692952
  O      -6.231822     -3.360556      7.211403
  Br     -6.520668     -6.138054      7.645327
  N      -3.245225     -4.742828      6.538158
  H      -3.077894     -3.640612     -0.786027
  H      -1.794284     -1.493203     -0.855602
  H      -1.291142     -0.274288      1.263767
  H      -7.343622     -7.945493      4.506414
  H      -9.639327     -7.096305      4.019209
  H      -9.936409     -4.721250      3.250042
  H       0.060472     -5.195562      5.923952
  H       0.155430     -4.990036      8.385596
  H      -1.983732     -4.571074      9.680945
  N      -4.800522     -3.188556      4.582171
  H      -5.254960     -2.283638      4.745319
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.399898604657
  N      -3.951414     -4.680964      1.718116
  C      -4.179997     -5.824701      0.867715
  C      -3.067658     -6.852874      1.168947
  N      -2.977954     -7.090455      2.603480
  C      -3.883764     -8.087652      3.155758
  C      -4.523448     -7.552065      4.447438
  N      -5.102403     -6.255202      4.173811
  Mo     -4.127362     -4.536931      3.731479
  N      -2.355838     -5.060289      4.497582
  C      -1.314619     -5.595259      3.610731
  C      -1.648213     -7.031343      3.200597
  H      -0.329252     -5.555050      4.093123
  H      -1.248153     -4.956026      2.718423
  H      -1.626588     -7.675581      4.091723
  H      -0.868808     -7.404267      2.510897
  H      -5.276329     -8.258287      4.827039
  H      -3.760535     -7.441142      5.231786
  H      -4.674762     -8.284709      2.417889
  H      -3.373805     -9.047612      3.359057
  H      -4.185194     -5.547966     -0.198039
  H      -5.167688     -6.252301      1.095837
  H      -2.110542     -6.434193      0.823616
  H      -3.246214     -7.784460      0.601006
  C      -3.230475     -3.578555      1.377456
  C      -2.833190     -3.089856      0.115637
  C      -2.136191     -1.890134      0.085562
  C      -1.844983     -1.203307      1.274600
  C      -2.252117     -1.765035      2.487172
  C      -1.853634     -1.176263      3.800146
  O      -1.946983     -1.748522      4.868661
  C      -1.353192      0.280956      3.775715
  O      -2.016861      1.205663      3.428299
  Br      0.460795      0.453617      4.502244
  N      -2.912459     -2.931950      2.522267
  C      -6.418057     -6.067533      3.875371
  C      -7.509501     -6.928584      4.111217
  C      -8.782334     -6.446543      3.847433
  C      -8.954557     -5.131951      3.399024
  C      -7.817083     -4.360966      3.138666
  C      -8.050460     -2.944365      2.709940
  O      -8.924914     -2.281088      3.223453
  C      -7.167909     -2.347473      1.572194
  O      -6.086244     -2.739892      1.266899
  Br     -8.025853     -0.821376      0.705848
  N      -6.573936     -4.848963      3.295170
  C      -2.126850     -4.932701      5.857775
  C      -0.866269     -5.009607      6.491672
  C      -0.798664     -4.883179      7.871627
  C      -1.961791     -4.665159      8.609077
  C      -3.160539     -4.593894      7.897872
  C      -4.448418     -4.372962      8.596650
  O      -4.579920     -4.126256      9.777920
  C      -5.706019     -4.432498      7.701675
  O      -6.277851     -3.520839      7.202185
  Br     -6.413661     -6.307614      7.680255
  N      -3.248756     -4.732530      6.571745
  H      -3.088647     -3.623289     -0.798723
  H      -1.820051     -1.470432     -0.869348
  H      -1.296553     -0.263460      1.252712
  H      -7.360695     -7.923447      4.527894
  H      -9.652758     -7.079362      4.025571
  H      -9.943718     -4.709855      3.229866
  H       0.051944     -5.145919      5.924473
  H       0.166359     -4.947056      8.371471
  H      -1.961286     -4.569436      9.691861
  N      -4.792941     -3.196083      4.597485
  H      -5.252007     -2.300495      4.748833
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.400488021533
  N      -3.944674     -4.681139      1.703290
  C      -4.168239     -5.825211      0.851475
  C      -3.061716     -6.853985      1.167620
  N      -2.991005     -7.087870      2.605390
  C      -3.902615     -8.086364      3.147374
  C      -4.543318     -7.555513      4.440253
  N      -5.116488     -6.255542      4.168468
  Mo     -4.129591     -4.546082      3.718844
  N      -2.371541     -5.063523      4.508974
  C      -1.328846     -5.601794      3.624639
  C      -1.665076     -7.036317      3.215225
  H      -0.345471     -5.564771      4.109831
  H      -1.258909     -4.962158      2.733140
  H      -1.656114     -7.679167      4.107922
  H      -0.881505     -7.415951      2.533838
  H      -5.300138     -8.260232      4.813825
  H      -3.783474     -7.450526      5.228133
  H      -4.692967     -8.273113      2.405467
  H      -3.397981     -9.050955      3.344632
  H      -4.161852     -5.550420     -0.214984
  H      -5.159677     -6.249139      1.070452
  H      -2.099962     -6.436314      0.834353
  H      -3.232045     -7.787041      0.600617
  C      -3.224663     -3.577506      1.369519
  C      -2.827594     -3.080741      0.109966
  C      -2.133614     -1.879022      0.085435
  C      -1.843790     -1.197754      1.278883
  C      -2.248475     -1.767631      2.488333
  C      -1.850878     -1.180701      3.800840
  O      -1.952331     -1.753325      4.870199
  C      -1.341092      0.271295      3.779337
  O      -2.018225      1.211577      3.493618
  Br      0.508177      0.408312      4.421731
  N      -2.908506     -2.935431      2.519064
  C      -6.432492     -6.063139      3.867879
  C      -7.528229     -6.917497      4.110236
  C      -8.800244     -6.434681      3.843375
  C      -8.967270     -5.122909      3.385021
  C      -7.827295     -4.357211      3.119973
  C      -8.064691     -2.943873      2.679327
  O      -8.950999     -2.282309      3.174584
  C      -7.168522     -2.345992      1.556694
  O      -6.086659     -2.748214      1.256465
  Br     -8.004398     -0.806993      0.695748
  N      -6.584386     -4.846617      3.280439
  C      -2.132448     -4.923838      5.870276
  C      -0.862121     -4.976971      6.491414
  C      -0.776462     -4.833721      7.874366
  C      -1.934251     -4.634039      8.627730
  C      -3.143826     -4.591118      7.926373
  C      -4.435266     -4.379245      8.629846
  O      -4.583937     -4.109810      9.802472
  C      -5.682456     -4.499275      7.729543
  O      -6.295426     -3.624318      7.215317
  Br     -6.294304     -6.413737      7.712129
  N      -3.245835     -4.736399      6.598430
  H      -3.081336     -3.610317     -0.807347
  H      -1.818388     -1.453768     -0.868426
  H      -1.295725     -0.256836      1.262748
  H      -7.382523     -7.909414      4.534149
  H      -9.672306     -7.063720      4.026566
  H      -9.954629     -4.698292      3.211937
  H       0.053178     -5.100770      5.915155
  H       0.199914     -4.870830      8.363770
  H      -1.919102     -4.526142      9.713569
  N      -4.797663     -3.219083      4.612532
  H      -5.265472     -2.322390      4.743542
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.400988561700
  N      -3.938872     -4.681772      1.690031
  C      -4.156377     -5.825968      0.837556
  C      -3.053461     -6.852082      1.164618
  N      -2.998806     -7.082114      2.604401
  C      -3.915110     -8.083149      3.135201
  C      -4.556578     -7.557456      4.429197
  N      -5.124303     -6.253619      4.161874
  Mo     -4.129189     -4.552157      3.705509
  N      -2.382081     -5.064062      4.524515
  C      -1.337592     -5.605540      3.642237
  C      -1.676975     -7.037465      3.227537
  H      -0.355359     -5.575049      4.130842
  H      -1.262230     -4.962927      2.753106
  H      -1.680981     -7.681255      4.119671
  H      -0.888285     -7.421734      2.554385
  H      -5.317262     -8.260693      4.797409
  H      -3.798571     -7.458768      5.219841
  H      -4.704894     -8.260469      2.389662
  H      -3.414672     -9.051881      3.325809
  H      -4.141635     -5.553837     -0.228635
  H      -5.148502     -6.247929      1.050419
  H      -2.089511     -6.434240      0.841566
  H      -3.216517     -7.786243      0.597709
  C      -3.220461     -3.575895      1.361594
  C      -2.826274     -3.072579      0.104995
  C      -2.135460     -1.869592      0.084579
  C      -1.844584     -1.194061      1.280386
  C      -2.247081     -1.769822      2.486679
  C      -1.852470     -1.184408      3.798209
  O      -1.956820     -1.754171      4.867113
  C      -1.325825      0.262017      3.775134
  O      -1.999658      1.214783      3.539248
  Br      0.562609      0.364726      4.306997
  N      -2.904711     -2.938493      2.514060
  C      -6.441666     -6.053857      3.870344
  C      -7.540955     -6.899958      4.125211
  C      -8.812194     -6.413631      3.862062
  C      -8.974979     -5.105502      3.392929
  C      -7.832581     -4.347322      3.115488
  C      -8.068632     -2.939318      2.658050
  O      -8.962681     -2.274709      3.134161
  C      -7.158505     -2.344544      1.547715
  O      -6.078173     -2.753580      1.248801
  Br     -7.976382     -0.796665      0.680629
  N      -6.591189     -4.840129      3.274584
  C      -2.139059     -4.909671      5.885870
  C      -0.863522     -4.936664      6.500132
  C      -0.771125     -4.785273      7.880186
  C      -1.926827     -4.606637      8.639634
  C      -3.140576     -4.590277      7.945230
  C      -4.438447     -4.405995      8.641171
  O      -4.600773     -4.105172      9.803016
  C      -5.678364     -4.600435      7.736256
  O      -6.336176     -3.768005      7.208702
  Br     -6.194338     -6.540502      7.755479
  N      -3.247907     -4.739827      6.621862
  H      -3.081002     -3.597964     -0.813557
  H      -1.823245     -1.439275     -0.867839
  H      -1.296463     -0.253017      1.268097
  H      -7.398013     -7.888438      4.558461
  H      -9.685821     -7.037006      4.056292
  H      -9.960820     -4.676987      3.220362
  H       0.050391     -5.045526      5.920429
  H       0.209228     -4.801179      8.362527
  H      -1.905000     -4.494044      9.723587
  N      -4.790975     -3.237055      4.615248
  H      -5.274494     -2.341456      4.726961
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.401560464376
  N      -3.925983     -4.686627      1.673084
  C      -4.142201     -5.834126      0.823970
  C      -3.047292     -6.864638      1.162056
  N      -3.004061     -7.085986      2.605312
  C      -3.924910     -8.086306      3.131343
  C      -4.561166     -7.561715      4.425931
  N      -5.120110     -6.252264      4.162835
  Mo     -4.109727     -4.560485      3.693290
  N      -2.374791     -5.067832      4.530159
  C      -1.332239     -5.620447      3.652924
  C      -1.684707     -7.049446      3.238701
  H      -0.351317     -5.604058      4.145118
  H      -1.248116     -4.976783      2.765142
  H      -1.705655     -7.688485      4.133784
  H      -0.894106     -7.448250      2.576176
  H      -5.327040     -8.259937      4.792737
  H      -3.803324     -7.469279      5.217552
  H      -4.717937     -8.252491      2.387295
  H      -3.431446     -9.059583      3.313063
  H      -4.118176     -5.566630     -0.243568
  H      -5.139593     -6.246611      1.033329
  H      -2.077606     -6.456023      0.842389
  H      -3.211234     -7.802671      0.600860
  C      -3.213965     -3.578770      1.345586
  C      -2.831894     -3.060311      0.091426
  C      -2.146156     -1.855116      0.075475
  C      -1.850074     -1.187656      1.274558
  C      -2.243434     -1.773265      2.479258
  C      -1.871412     -1.184639      3.794756
  O      -1.979755     -1.761627      4.861167
  C      -1.350602      0.264801      3.784708
  O      -2.018599      1.224678      3.556470
  Br      0.547224      0.350557      4.294358
  N      -2.890346     -2.948591      2.502072
  C      -6.437444     -6.041126      3.884030
  C      -7.542761     -6.874871      4.153885
  C      -8.812845     -6.381893      3.901403
  C      -8.969031     -5.077784      3.420377
  C      -7.823179     -4.330977      3.125570
  C      -8.062327     -2.932003      2.641927
  O      -8.965533     -2.264526      3.095169
  C      -7.139425     -2.337984      1.539768
  O      -6.059730     -2.745564      1.237905
  Br     -7.954114     -0.786530      0.669718
  N      -6.583846     -4.828502      3.281269
  C      -2.137768     -4.899625      5.890624
  C      -0.861648     -4.902788      6.501127
  C      -0.773531     -4.747991      7.879460
  C      -1.932395     -4.590352      8.641624
  C      -3.145647     -4.596893      7.948686
  C      -4.455080     -4.441919      8.633074
  O      -4.643531     -4.138806      9.789167
  C      -5.680923     -4.670861      7.710299
  O      -6.360902     -3.857566      7.182240
  Br     -6.139080     -6.622262      7.729134
  N      -3.249476     -4.753434      6.625184
  H      -3.092234     -3.577088     -0.830347
  H      -1.844375     -1.415762     -0.876701
  H      -1.304423     -0.245135      1.266080
  H      -7.403112     -7.859509      4.597041
  H      -9.688427     -6.996927      4.111672
  H      -9.951953     -4.641721      3.250734
  H       0.052204     -4.993773      5.918013
  H       0.205306     -4.743617      8.360097
  H      -1.909831     -4.473232      9.726474
  N      -4.762181     -3.247014      4.617943
  H      -5.238775     -2.348874      4.745568
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.402080305168
  N      -3.919176     -4.691474      1.660480
  C      -4.132648     -5.837610      0.809707
  C      -3.042732     -6.872219      1.155888
  N      -3.006756     -7.088023      2.601287
  C      -3.932467     -8.089003      3.120838
  C      -4.568522     -7.568172      4.415056
  N      -5.120444     -6.254766      4.156439
  Mo     -4.096966     -4.571994      3.683027
  N      -2.367442     -5.079070      4.527979
  C      -1.325000     -5.636981      3.654817
  C      -1.689117     -7.062248      3.239248
  H      -0.346460     -5.633490      4.151477
  H      -1.229931     -4.992120      2.768437
  H      -1.721752     -7.699163      4.135433
  H      -0.898886     -7.470040      2.581935
  H      -5.337866     -8.264417      4.778046
  H      -3.812270     -7.480928      5.208863
  H      -4.725592     -8.247561      2.375774
  H      -3.443674     -9.065001      3.296388
  H      -4.098979     -5.569207     -0.258656
  H      -5.135129     -6.244887      1.012251
  H      -2.068284     -6.471936      0.838259
  H      -3.209750     -7.811567      0.598381
  C      -3.208956     -3.581094      1.337223
  C      -2.826200     -3.056112      0.086511
  C      -2.143625     -1.849462      0.077828
  C      -1.851733     -1.185950      1.279992
  C      -2.244487     -1.777878      2.480938
  C      -1.891854     -1.188197      3.798426
  O      -2.013681     -1.760193      4.865302
  C      -1.373411      0.259442      3.792632
  O      -2.041259      1.223307      3.581227
  Br      0.528162      0.334465      4.281799
  N      -2.886007     -2.956422      2.497257
  C      -6.439620     -6.033232      3.889265
  C      -7.546869     -6.859099      4.173581
  C      -8.816698     -6.357867      3.932852
  C      -8.969344     -5.056441      3.444444
  C      -7.820971     -4.319221      3.132567
  C      -8.053821     -2.922851      2.638380
  O      -8.960371     -2.248549      3.073555
  C      -7.117883     -2.335715      1.537991
  O      -6.040853     -2.745267      1.230085
  Br     -7.926526     -0.776120      0.672427
  N      -6.584599     -4.823340      3.281504
  C      -2.135287     -4.899517      5.887367
  C      -0.859897     -4.871892      6.501109
  C      -0.778707     -4.705882      7.878405
  C      -1.941980     -4.562039      8.637188
  C      -3.153195     -4.595188      7.943978
  C      -4.465925     -4.449828      8.625675
  O      -4.658802     -4.132128      9.777975
  C      -5.685897     -4.720852      7.709902
  O      -6.391613     -3.934572      7.176702
  Br     -6.077901     -6.693069      7.757408
  N      -3.251325     -4.771097      6.621400
  H      -3.086012     -3.567812     -0.838796
  H      -1.844231     -1.404824     -0.871103
  H      -1.310332     -0.241153      1.275942
  H      -7.408276     -7.842268      4.619741
  H      -9.694319     -6.965887      4.155396
  H      -9.950556     -4.614149      3.281106
  H       0.055748     -4.945558      5.918007
  H       0.198110     -4.680386      8.360268
  H      -1.924284     -4.440105      9.717647
  N      -4.744554     -3.264383      4.612610
  H      -5.200086     -2.357261      4.746468
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.402549496994
  N      -3.913625     -4.701154      1.645614
  C      -4.116198     -5.849931      0.797645
  C      -3.024464     -6.874784      1.152518
  N      -2.997743     -7.084109      2.599214
  C      -3.931026     -8.086483      3.107598
  C      -4.572079     -7.574154      4.401473
  N      -5.115915     -6.256073      4.150396
  Mo     -4.080472     -4.583580      3.671995
  N      -2.358814     -5.086507      4.523427
  C      -1.310879     -5.650291      3.663268
  C      -1.685879     -7.070795      3.245122
  H      -0.339916     -5.661308      4.173260
  H      -1.196760     -5.006576      2.777951
  H      -1.731963     -7.704279      4.142469
  H      -0.895687     -7.486108      2.595096
  H      -5.345752     -8.269956      4.755492
  H      -3.819824     -7.495644      5.200404
  H      -4.720949     -8.236530      2.357628
  H      -3.446701     -9.065346      3.276420
  H      -4.077338     -5.585723     -0.270781
  H      -5.115239     -6.261279      0.996590
  H      -2.051572     -6.473500      0.840597
  H      -3.185571     -7.815233      0.597726
  C      -3.207100     -3.587990      1.322889
  C      -2.832267     -3.053386      0.072887
  C      -2.154080     -1.844009      0.068491
  C      -1.863140     -1.184333      1.273074
  C      -2.247739     -1.785169      2.472254
  C      -1.909094     -1.200067      3.791007
  O      -2.043224     -1.764917      4.859201
  C      -1.393438      0.246916      3.791171
  O      -2.054249      1.214767      3.579766
  Br      0.498785      0.321228      4.320233
  N      -2.878250     -2.969827      2.483842
  C      -6.436948     -6.020229      3.904925
  C      -7.546240     -6.835558      4.208206
  C      -8.814877     -6.320989      3.985559
  C      -8.963783     -5.023500      3.488518
  C      -7.812573     -4.299517      3.153406
  C      -8.036982     -2.908093      2.643039
  O      -8.948167     -2.227497      3.059680
  C      -7.094339     -2.331537      1.538158
  O      -6.021718     -2.741521      1.223670
  Br     -7.904790     -0.772537      0.663336
  N      -6.580820     -4.813226      3.294283
  C      -2.139655     -4.896512      5.880674
  C      -0.865266     -4.845261      6.492905
  C      -0.793707     -4.669206      7.871669
  C      -1.964487     -4.543619      8.624430
  C      -3.174558     -4.608411      7.928559
  C      -4.489592     -4.486855      8.609152
  O      -4.681077     -4.180609      9.767060
  C      -5.703228     -4.767862      7.699665
  O      -6.416214     -3.999113      7.147204
  Br     -6.071468     -6.742971      7.777364
  N      -3.263604     -4.792573      6.607453
  H      -3.096192     -3.559268     -0.855577
  H      -1.859063     -1.393804     -0.880022
  H      -1.328072     -0.236361      1.270968
  H      -7.410172     -7.819417      4.652976
  H      -9.694846     -6.919377      4.223899
  H      -9.942810     -4.573859      3.334351
  H       0.051230     -4.896888      5.906760
  H       0.181110     -4.616934      8.359154
  H      -1.953246     -4.413838      9.704640
  N      -4.719296     -3.272274      4.601504
  H      -5.156156     -2.362179      4.768025
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.402972457587
  N      -3.909978     -4.704627      1.635806
  C      -4.109176     -5.852341      0.784110
  C      -3.021012     -6.880663      1.148850
  N      -3.004686     -7.082014      2.598157
  C      -3.941874     -8.085867      3.097783
  C      -4.582297     -7.580102      4.394714
  N      -5.119144     -6.259320      4.147906
  Mo     -4.071675     -4.595498      3.666204
  N      -2.351946     -5.098935      4.519467
  C      -1.301990     -5.669803      3.663740
  C      -1.691846     -7.087526      3.243527
  H      -0.334432     -5.691771      4.181397
  H      -1.174935     -5.028369      2.778480
  H      -1.745576     -7.720047      4.140934
  H      -0.906652     -7.512107      2.591767
  H      -5.358729     -8.275689      4.742631
  H      -3.830667     -7.509747      5.195539
  H      -4.731124     -8.228719      2.345149
  H      -3.458745     -9.066875      3.259702
  H      -4.061623     -5.585973     -0.283820
  H      -5.112381     -6.264177      0.973536
  H      -2.042513     -6.483934      0.840448
  H      -3.182306     -7.825457      0.599732
  C      -3.202105     -3.589577      1.318940
  C      -2.826556     -3.049495      0.069754
  C      -2.150044     -1.838623      0.070790
  C      -1.864376     -1.180361      1.279062
  C      -2.249571     -1.786122      2.476414
  C      -1.921197     -1.196936      3.799715
  O      -2.071857     -1.748910      4.873095
  C      -1.396145      0.246069      3.797669
  O      -2.056775      1.217589      3.606418
  Br      0.507643      0.303214      4.296865
  N      -2.875692     -2.974802      2.481891
  C      -6.441574     -6.015333      3.909563
  C      -7.552323     -6.824902      4.224176
  C      -8.820685     -6.304824      4.007468
  C      -8.967838     -5.009796      3.504452
  C      -7.815143     -4.293269      3.157444
  C      -8.033994     -2.904013      2.640989
  O      -8.954073     -2.225913      3.044970
  C      -7.084872     -2.329094      1.539296
  O      -6.014705     -2.743156      1.223768
  Br     -7.885948     -0.759845      0.668693
  N      -6.584831     -4.812259      3.293819
  C      -2.135455     -4.899043      5.876968
  C      -0.864490     -4.811571      6.495630
  C      -0.799446     -4.624177      7.872401
  C      -1.973013     -4.512169      8.620261
  C      -3.178507     -4.605993      7.923099
  C      -4.494303     -4.495854      8.601289
  O      -4.687418     -4.182071      9.757074
  C      -5.702575     -4.815865      7.693358
  O      -6.434013     -4.071390      7.132640
  Br     -6.024247     -6.797223      7.784469
  N      -3.262761     -4.810081      6.603864
  H      -3.089664     -3.552164     -0.861008
  H      -1.853905     -1.384446     -0.876015
  H      -1.336509     -0.227764      1.280933
  H      -7.417146     -7.808480      4.670791
  H      -9.702003     -6.897384      4.255054
  H      -9.946235     -4.557005      3.354638
  H       0.054280     -4.845196      5.912701
  H       0.172846     -4.549034      8.360777
  H      -1.967153     -4.365874      9.700789
  N      -4.707734     -3.288382      4.601119
  H      -5.112353     -2.366437      4.779691
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.403404115052
  N      -3.906681     -4.708469      1.622465
  C      -4.091019     -5.858044      0.769917
  C      -3.001279     -6.877679      1.150902
  N      -3.004076     -7.071701      2.602620
  C      -3.947092     -8.079315      3.086210
  C      -4.596173     -7.583751      4.383031
  N      -5.127111     -6.260304      4.140765
  Mo     -4.067664     -4.605861      3.657440
  N      -2.354599     -5.105180      4.521023
  C      -1.296349     -5.681069      3.678899
  C      -1.695100     -7.095455      3.255491
  H      -0.338706     -5.710764      4.213555
  H      -1.152152     -5.042113      2.794838
  H      -1.759682     -7.727082      4.153033
  H      -0.912229     -7.526577      2.605913
  H      -5.376257     -8.281443      4.717638
  H      -3.850329     -7.523885      5.190038
  H      -4.729813     -8.215384      2.325882
  H      -3.463920     -9.060982      3.243369
  H      -4.033103     -5.593618     -0.297627
  H      -5.093139     -6.278118      0.947816
  H      -2.021781     -6.474242      0.855185
  H      -3.148568     -7.826774      0.605708
  C      -3.200287     -3.591485      1.311333
  C      -2.831197     -3.045541      0.062084
  C      -2.162844     -1.830801      0.065251
  C      -1.874108     -1.176294      1.274002
  C      -2.250655     -1.788660      2.470214
  C      -1.914676     -1.199471      3.791124
  O      -2.075490     -1.744166      4.866780
  C      -1.370369      0.237993      3.784915
  O      -2.025817      1.216640      3.623604
  Br      0.552212      0.266521      4.229780
  N      -2.872843     -2.980085      2.474449
  C      -6.450119     -6.006917      3.914872
  C      -7.563466     -6.808964      4.243140
  C      -8.830753     -6.284473      4.030040
  C      -8.975466     -4.991688      3.520070
  C      -7.821801     -4.282103      3.162857
  C      -8.037922     -2.893985      2.641478
  O      -8.972691     -2.223280      3.025704
  C      -7.080167     -2.319985      1.548392
  O      -6.010911     -2.743144      1.235142
  Br     -7.859886     -0.738243      0.685654
  N      -6.592408     -4.807370      3.294869
  C      -2.142336     -4.896074      5.878508
  C      -0.874384     -4.775536      6.494832
  C      -0.810555     -4.573093      7.871250
  C      -1.985275     -4.478481      8.619442
  C      -3.188579     -4.608946      7.923276
  C      -4.506148     -4.525649      8.601058
  O      -4.705699     -4.210165      9.754605
  C      -5.704224     -4.893020      7.690823
  O      -6.455961     -4.177000      7.123529
  Br     -5.968540     -6.883250      7.798034
  N      -3.270545     -4.828204      6.605570
  H      -3.095691     -3.546432     -0.868192
  H      -1.873554     -1.370882     -0.879891
  H      -1.353229     -0.219716      1.276723
  H      -7.430603     -7.791738      4.692912
  H      -9.713571     -6.871149      4.286905
  H      -9.953357     -4.536673      3.373059
  H       0.044291     -4.791331      5.910330
  H       0.160762     -4.473939      8.356531
  H      -1.983154     -4.323158      9.698464
  N      -4.696374     -3.304012      4.603822
  H      -5.074555     -2.375759      4.800077
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.403835919567
  N      -3.904972     -4.710671      1.610698
  C      -4.074496     -5.862340      0.757770
  C      -2.983156     -6.874037      1.152479
  N      -3.004297     -7.062467      2.605630
  C      -3.952222     -8.074202      3.074065
  C      -4.608321     -7.588129      4.370846
  N      -5.134586     -6.261614      4.133834
  Mo     -4.064364     -4.617568      3.650017
  N      -2.354065     -5.111668      4.522171
  C      -1.289440     -5.694086      3.692300
  C      -1.697966     -7.104777      3.264905
  H      -0.340201     -5.731286      4.242178
  H      -1.130809     -5.057132      2.809267
  H      -1.773235     -7.736146      4.161838
  H      -0.918451     -7.543316      2.616444
  H      -5.392312     -8.287360      4.692416
  H      -3.867717     -7.538408      5.183221
  H      -4.729680     -8.203399      2.307376
  H      -3.468338     -9.056499      3.225783
  H      -4.006612     -5.599801     -0.309100
  H      -5.075083     -6.290352      0.925004
  H      -2.003842     -6.462156      0.869268
  H      -3.116212     -7.826966      0.610214
  C      -3.200065     -3.591674      1.304394
  C      -2.837034     -3.039180      0.055520
  C      -2.173840     -1.822114      0.060284
  C      -1.880780     -1.172840      1.270252
  C      -2.249999     -1.792033      2.465441
  C      -1.903427     -1.206284      3.785731
  O      -2.071067     -1.750480      4.861253
  C      -1.340793      0.225507      3.779785
  O      -1.989636      1.213207      3.650853
  Br      0.599205      0.222961      4.164539
  N      -2.870471     -2.983914      2.468330
  C      -6.458818     -5.999563      3.921815
  C      -7.574574     -6.793596      4.264507
  C      -8.840157     -6.265574      4.055245
  C      -8.981969     -4.974535      3.538665
  C      -7.828115     -4.271770      3.170761
  C      -8.040022     -2.885228      2.642587
  O      -8.982464     -2.217819      3.012801
  C      -7.079204     -2.315438      1.553057
  O      -6.013651     -2.747028      1.240019
  Br     -7.842816     -0.725133      0.698103
  N      -6.600089     -4.803406      3.296513
  C      -2.147208     -4.890612      5.880569
  C      -0.882944     -4.729640      6.496163
  C      -0.821663     -4.513425      7.870190
  C      -1.998161     -4.445697      8.616277
  C      -3.198387     -4.615709      7.920813
  C      -4.518730     -4.566936      8.595206
  O      -4.730570     -4.251838      9.745960
  C      -5.705169     -4.963164      7.683876
  O      -6.473139     -4.269952      7.109805
  Br     -5.923771     -6.957366      7.806203
  N      -3.276751     -4.848054      6.606010
  H      -3.101547     -3.538354     -0.875174
  H      -1.889336     -1.356674     -0.883998
  H      -1.362486     -0.214905      1.273755
  H      -7.444456     -7.773559      4.721516
  H      -9.723968     -6.846465      4.322263
  H      -9.959137     -4.517410      3.394665
  H       0.035190     -4.724248      5.911175
  H       0.148494     -4.382040      8.354484
  H      -2.000633     -4.281516      9.693365
  N      -4.688330     -3.314406      4.601383
  H      -5.056907     -2.385238      4.817951
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.404248153260
  N      -3.904067     -4.710735      1.600274
  C      -4.053686     -5.864966      0.747437
  C      -2.959015     -6.864790      1.157428
  N      -3.002054     -7.049236      2.611309
  C      -3.955386     -8.066810      3.061325
  C      -4.623073     -7.592346      4.356147
  N      -5.146160     -6.262768      4.125111
  Mo     -4.063211     -4.630549      3.644156
  N      -2.355019     -5.117193      4.523680
  C      -1.281807     -5.706470      3.710941
  C      -1.699580     -7.112142      3.278769
  H      -0.343910     -5.750717      4.280518
  H      -1.105847     -5.071504      2.829510
  H      -1.787967     -7.743559      4.174273
  H      -0.923823     -7.558790      2.632320
  H      -5.411204     -8.294387      4.660931
  H      -3.890407     -7.552453      5.176022
  H      -4.725237     -8.189474      2.286130
  H      -3.469574     -9.048809      3.208332
  H      -3.973630     -5.604529     -0.318412
  H      -5.051015     -6.303412      0.901821
  H      -1.981872     -6.439349      0.890266
  H      -3.071957     -7.821131      0.617176
  C      -3.200333     -3.589801      1.299023
  C      -2.840482     -3.032358      0.051007
  C      -2.181371     -1.813669      0.056347
  C      -1.886274     -1.168573      1.267849
  C      -2.250739     -1.793348      2.461850
  C      -1.893506     -1.209749      3.782350
  O      -2.067516     -1.754404      4.856260
  C      -1.308591      0.213696      3.775925
  O      -1.945481      1.212609      3.678644
  Br      0.643416      0.174511      4.096581
  N      -2.870172     -2.984381      2.463985
  C      -6.471738     -5.992785      3.926898
  C      -7.587965     -6.779644      4.286042
  C      -8.852127     -6.250808      4.078256
  C      -8.992203     -4.962272      3.552943
  C      -7.839140     -4.264565      3.175615
  C      -8.046656     -2.879180      2.641732
  O      -8.995787     -2.214044      3.000064
  C      -7.085037     -2.312942      1.557258
  O      -6.023445     -2.754858      1.243662
  Br     -7.833996     -0.712724      0.706651
  N      -6.612352     -4.801129      3.295126
  C      -2.155684     -4.886331      5.882378
  C      -0.893209     -4.694708      6.485046
  C      -0.830776     -4.466149      7.855365
  C      -2.007759     -4.414546      8.606440
  C      -3.207032     -4.618146      7.919388
  C      -4.527298     -4.595869      8.598860
  O      -4.750419     -4.279267      9.746435
  C      -5.704630     -5.028068      7.688493
  O      -6.492091     -4.356088      7.114961
  Br     -5.878870     -7.024965      7.817010
  N      -3.284839     -4.868515      6.607396
  H      -3.102606     -3.531171     -0.880216
  H      -1.900063     -1.343577     -0.886987
  H      -1.369067     -0.210173      1.272131
  H      -7.459210     -7.754085      4.755011
  H      -9.736132     -6.826698      4.355066
  H      -9.969447     -4.505107      3.410517
  H       0.020718     -4.677635      5.892403
  H       0.137277     -4.311858      8.333085
  H      -2.011997     -4.236752      9.682514
  N      -4.683349     -3.324805      4.593312
  H      -5.042288     -2.396474      4.833394
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.404646472920
  N      -3.902201     -4.710689      1.591468
  C      -4.040920     -5.866513      0.738886
  C      -2.944616     -6.859845      1.156201
  N      -3.001097     -7.046438      2.609600
  C      -3.961198     -8.065943      3.047496
  C      -4.634424     -7.598808      4.340914
  N      -5.153635     -6.264976      4.116916
  Mo     -4.057762     -4.642108      3.638064
  N      -2.350640     -5.125206      4.522187
  C      -1.274149     -5.720915      3.720189
  C      -1.701855     -7.121779      3.285632
  H      -0.343302     -5.772823      4.300528
  H      -1.085894     -5.086830      2.840326
  H      -1.803080     -7.752066      4.180363
  H      -0.928446     -7.576846      2.643622
  H      -5.427464     -8.300223      4.634555
  H      -3.907000     -7.567081      5.165893
  H      -4.727963     -8.180431      2.267811
  H      -3.477397     -9.049553      3.188871
  H      -3.952693     -5.606698     -0.326318
  H      -5.036852     -6.308594      0.885859
  H      -1.968829     -6.425399      0.900248
  H      -3.044647     -7.816480      0.614525
  C      -3.199087     -3.590092      1.291911
  C      -2.843183     -3.027849      0.045339
  C      -2.184767     -1.808749      0.051051
  C      -1.884214     -1.169336      1.263624
  C      -2.244001     -1.799227      2.456441
  C      -1.882522     -1.221183      3.778052
  O      -2.060585     -1.771615      4.848401
  C      -1.283072      0.195230      3.778557
  O      -1.905062      1.205719      3.700428
  Br      0.668886      0.124721      4.070772
  N      -2.863873     -2.988719      2.458158
  C      -6.478600     -5.986128      3.934322
  C      -7.594715     -6.765076      4.309333
  C      -8.857608     -6.232997      4.108713
  C      -8.996087     -4.946850      3.576338
  C      -7.843573     -4.254678      3.188172
  C      -8.051404     -2.871244      2.648375
  O      -9.003325     -2.205916      2.999376
  C      -7.087357     -2.307346      1.564818
  O      -6.028996     -2.755688      1.248200
  Br     -7.826692     -0.700547      0.714770
  N      -6.618105     -4.795632      3.299785
  C      -2.159229     -4.883547      5.880278
  C      -0.903867     -4.644293      6.484405
  C      -0.847831     -4.394012      7.852372
  C      -2.025752     -4.374674      8.600881
  C      -3.217324     -4.622248      7.914343
  C      -4.539774     -4.636991      8.588615
  O      -4.781000     -4.317827      9.732882
  C      -5.700846     -5.099178      7.675396
  O      -6.500695     -4.444751      7.097078
  Br     -5.835275     -7.098709      7.818013
  N      -3.289681     -4.887731      6.604684
  H      -3.106951     -3.524102     -0.886902
  H      -1.908376     -1.334430     -0.891636
  H      -1.364423     -0.212421      1.269098
  H      -7.466773     -7.734386      4.788264
  H      -9.741418     -6.803752      4.395907
  H      -9.972811     -4.487178      3.438349
  H       0.008690     -4.606142      5.891511
  H       0.114438     -4.200783      8.330284
  H      -2.036541     -4.185647      9.674248
  N      -4.671529     -3.333341      4.585380
  H      -5.028798     -2.411935      4.849318
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.405081699517
  N      -3.899361     -4.707054      1.585482
  C      -4.028958     -5.862164      0.728874
  C      -2.933035     -6.855003      1.155565
  N      -3.005397     -7.044087      2.609274
  C      -3.971006     -8.066690      3.033317
  C      -4.650825     -7.607703      4.323824
  N      -5.164757     -6.269635      4.105407
  Mo     -4.053136     -4.658238      3.632662
  N      -2.345745     -5.133882      4.521539
  C      -1.266901     -5.739788      3.730330
  C      -1.708771     -7.135060      3.293456
  H      -0.342527     -5.803290      4.320503
  H      -1.061600     -5.107088      2.852679
  H      -1.827112     -7.764006      4.186870
  H      -0.938175     -7.603159      2.656313
  H      -5.450099     -8.307586      4.604072
  H      -3.931215     -7.582775      5.156076
  H      -4.734122     -8.173113      2.248691
  H      -3.489099     -9.051528      3.168850
  H      -3.927395     -5.597800     -0.335499
  H      -5.029075     -6.303723      0.863034
  H      -1.954077     -6.414868      0.910192
  H      -3.021556     -7.812751      0.612477
  C      -3.193769     -3.586239      1.289904
  C      -2.833659     -3.021279      0.046968
  C      -2.174280     -1.802039      0.055887
  C      -1.874501     -1.166834      1.271278
  C      -2.236304     -1.800334      2.461140
  C      -1.880760     -1.225920      3.787128
  O      -2.071285     -1.772618      4.857615
  C      -1.259958      0.178613      3.794169
  O      -1.859295      1.204727      3.741028
  Br      0.693466      0.066209      4.038972
  N      -2.858154     -2.988361      2.459404
  C      -6.491745     -5.984014      3.932097
  C      -7.603502     -6.757537      4.325134
  C      -8.867573     -6.223532      4.133579
  C      -9.007883     -4.941770      3.592207
  C      -7.856899     -4.254115      3.190024
  C      -8.064848     -2.872524      2.645495
  O      -9.014538     -2.203182      2.994349
  C      -7.096583     -2.312427      1.559252
  O      -6.043334     -2.767320      1.240146
  Br     -7.824884     -0.694925      0.714887
  N      -6.631981     -4.796091      3.293242
  C      -2.162541     -4.877274      5.879333
  C      -0.909372     -4.597992      6.469765
  C      -0.855503     -4.324751      7.834015
  C      -2.032606     -4.329552      8.587157
  C      -3.220128     -4.621444      7.910484
  C      -4.539695     -4.665669      8.587691
  O      -4.789771     -4.345344      9.730036
  C      -5.691109     -5.148543      7.683838
  O      -6.504451     -4.507184      7.108048
  Br     -5.786375     -7.152810      7.831428
  N      -3.290751     -4.906536      6.604878
  H      -3.095952     -3.514950     -0.887777
  H      -1.898975     -1.324849     -0.884740
  H      -1.353073     -0.210541      1.281276
  H      -7.472306     -7.719632      4.816276
  H      -9.749758     -6.789760      4.433151
  H      -9.984977     -4.480674      3.460443
  H      -0.003352     -4.542992      5.868527
  H       0.101080     -4.093258      8.306947
  H      -2.045268     -4.125788      9.656337
  N      -4.671573     -3.346624      4.571233
  H      -5.027103     -2.428853      4.855295
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.405544415500
  N      -3.899364     -4.703795      1.582998
  C      -4.022621     -5.857371      0.722137
  C      -2.924117     -6.841848      1.149819
  N      -3.006418     -7.038196      2.602644
  C      -3.975190     -8.065663      3.011611
  C      -4.663255     -7.619746      4.301483
  N      -5.174103     -6.277525      4.092204
  Mo     -4.047910     -4.675470      3.628911
  N      -2.340063     -5.143817      4.521564
  C      -1.259464     -5.753908      3.738687
  C      -1.712040     -7.141136      3.293772
  H      -0.341367     -5.831020      4.336712
  H      -1.037731     -5.118721      2.866820
  H      -1.843176     -7.771597      4.183301
  H      -0.944719     -7.616222      2.659671
  H      -5.467016     -8.319659      4.567895
  H      -3.951467     -7.602582      5.140787
  H      -4.733929     -8.163018      2.221549
  H      -3.494400     -9.051806      3.138593
  H      -3.916545     -5.589089     -0.340097
  H      -5.020785     -6.300275      0.850685
  H      -1.948612     -6.392145      0.913895
  H      -2.998651     -7.796994      0.601121
  C      -3.191051     -3.583651      1.289594
  C      -2.829324     -3.016530      0.049194
  C      -2.164538     -1.799489      0.059770
  C      -1.860442     -1.169329      1.276418
  C      -2.223538     -1.805275      2.464164
  C      -1.869557     -1.237989      3.791703
  O      -2.071450     -1.779277      4.863230
  C      -1.220852      0.152566      3.804987
  O      -1.791293      1.195854      3.771054
  Br      0.731658     -0.007872      4.025670
  N      -2.849584     -2.991477      2.460385
  C      -6.502344     -5.986681      3.929525
  C      -7.609660     -6.755461      4.339665
  C      -8.876231     -6.219489      4.159540
  C      -9.020636     -4.942451      3.610988
  C      -7.871206     -4.258778      3.194677
  C      -8.082259     -2.879583      2.646071
  O      -9.027792     -2.206047      2.997997
  C      -7.110722     -2.318967      1.560081
  O      -6.061108     -2.777738      1.237381
  Br     -7.832199     -0.690493      0.724608
  N      -6.645790     -4.799494      3.289544
  C      -2.165607     -4.874497      5.877555
  C      -0.920115     -4.547067      6.462562
  C      -0.872782     -4.256283      7.820207
  C      -2.048025     -4.282587      8.575964
  C      -3.226531     -4.615187      7.908358
  C      -4.544172     -4.676321      8.591808
  O      -4.800371     -4.356269      9.732788
  C      -5.687239     -5.190028      7.692028
  O      -6.507622     -4.564651      7.108043
  Br     -5.756978     -7.193428      7.850863
  N      -3.292889     -4.924383      6.605089
  H      -3.094775     -3.506087     -0.887171
  H      -1.888300     -1.321965     -0.880777
  H      -1.333857     -0.216084      1.289869
  H      -7.473830     -7.711973      4.839797
  H      -9.756118     -6.781787      4.472366
  H      -9.998156     -4.479904      3.486847
  H      -0.018690     -4.474214      5.857107
  H       0.074777     -3.987822      8.288162
  H      -2.065438     -4.057602      9.641947
  N      -4.669978     -3.360722      4.557800
  H      -5.020216     -2.449411      4.867315
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.406078715994
  N      -3.899683     -4.694639      1.585484
  C      -4.018243     -5.846135      0.718213
  C      -2.916531     -6.826301      1.148922
  N      -3.010226     -7.029949      2.601559
  C      -3.981400     -8.061795      2.993007
  C      -4.681839     -7.628813      4.279349
  N      -5.188556     -6.283555      4.074857
  Mo     -4.044169     -4.691894      3.627061
  N      -2.339008     -5.148538      4.525020
  C      -1.255855     -5.764158      3.751269
  C      -1.719043     -7.144390      3.299706
  H      -0.344589     -5.854677      4.357948
  H      -1.013071     -5.128540      2.885012
  H      -1.863956     -7.775172      4.186376
  H      -0.954752     -7.627832      2.668249
  H      -5.490980     -8.328544      4.528955
  H      -3.981768     -7.619187      5.128686
  H      -4.732914     -8.151407      2.195630
  H      -3.501318     -9.048520      3.113607
  H      -3.907157     -5.571130     -0.341741
  H      -5.018017     -6.288711      0.839130
  H      -1.941288     -6.368018      0.921805
  H      -2.976134     -7.781059      0.595848
  C      -3.184674     -3.576627      1.294716
  C      -2.819278     -3.011976      0.054268
  C      -2.145889     -1.798909      0.063816
  C      -1.837355     -1.170725      1.280843
  C      -2.203384     -1.805536      2.468399
  C      -1.849099     -1.242090      3.795702
  O      -2.067912     -1.768162      4.872299
  C      -1.156951      0.126009      3.811034
  O      -1.686481      1.190987      3.800823
  Br      0.794291     -0.107622      4.004808
  N      -2.835598     -2.990234      2.465235
  C      -6.517973     -5.991260      3.917845
  C      -7.616462     -6.760038      4.346697
  C      -8.888408     -6.227393      4.177931
  C      -9.043092     -4.957065      3.620116
  C      -7.897680     -4.272955      3.188714
  C      -8.119116     -2.895200      2.640384
  O      -9.061483     -2.221819      3.001115
  C      -7.143124     -2.326710      1.562084
  O      -6.094342     -2.791057      1.238054
  Br     -7.850031     -0.681741      0.744758
  N      -6.668570     -4.805282      3.278100
  C      -2.170074     -4.862922      5.879196
  C      -0.929847     -4.492726      6.446853
  C      -0.886704     -4.176856      7.800148
  C      -2.057962     -4.229457      8.563891
  C      -3.229085     -4.610017      7.910317
  C      -4.540334     -4.700261      8.600203
  O      -4.794332     -4.388380      9.744402
  C      -5.679430     -5.233809      7.701718
  O      -6.498991     -4.610301      7.115540
  Br     -5.744235     -7.236359      7.856553
  N      -3.290270     -4.934178      6.610666
  H      -3.089379     -3.499149     -0.882609
  H      -1.866198     -1.325219     -0.878606
  H      -1.305531     -0.220250      1.297296
  H      -7.471162     -7.711573      4.854165
  H      -9.763279     -6.788667      4.506227
  H     -10.022782     -4.496949      3.503727
  H      -0.036001     -4.403986      5.831825
  H       0.052203     -3.867952      8.258784
  H      -2.076301     -3.985481      9.625812
  N      -4.677392     -3.377963      4.546884
  H      -5.019574     -2.476700      4.886850
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.406594752776
  N      -3.900254     -4.688133      1.585523
  C      -4.013200     -5.835509      0.711529
  C      -2.910297     -6.811398      1.146048
  N      -3.013422     -7.018560      2.598955
  C      -3.985260     -8.056106      2.971918
  C      -4.696640     -7.637798      4.257068
  N      -5.200891     -6.290887      4.057603
  Mo     -4.041417     -4.709612      3.623776
  N      -2.339457     -5.158181      4.529484
  C      -1.253878     -5.773321      3.761548
  C      -1.724638     -7.147337      3.299394
  H      -0.349865     -5.877195      4.376790
  H      -0.993722     -5.134366      2.902699
  H      -1.877437     -7.780848      4.183029
  H      -0.963629     -7.633754      2.666749
  H      -5.507471     -8.340319      4.491595
  H      -4.005409     -7.636995      5.113683
  H      -4.729852     -8.137850      2.167638
  H      -3.504800     -9.043583      3.084692
  H      -3.898502     -5.555707     -0.346364
  H      -5.012740     -6.279471      0.825903
  H      -1.935486     -6.349441      0.926311
  H      -2.960366     -7.765825      0.591752
  C      -3.180585     -3.570421      1.301766
  C      -2.813880     -3.005436      0.061158
  C      -2.134760     -1.796074      0.073617
  C      -1.819806     -1.172624      1.290875
  C      -2.186305     -1.809358      2.477108
  C      -1.831690     -1.248631      3.803103
  O      -2.073041     -1.758364      4.882835
  C      -1.094785      0.097397      3.821276
  O      -1.585630      1.177897      3.833635
  Br      0.858132     -0.212151      3.977131
  N      -2.824841     -2.992365      2.472468
  C      -6.533177     -5.997765      3.904592
  C      -7.625324     -6.766881      4.350134
  C      -8.902072     -6.239776      4.189510
  C      -9.066677     -4.974752      3.624336
  C      -7.925989     -4.289695      3.179682
  C      -8.154358     -2.913027      2.630622
  O      -9.097325     -2.242602      2.993256
  C      -7.169367     -2.336793      1.562241
  O      -6.121717     -2.804540      1.240454
  Br     -7.856058     -0.674366      0.768990
  N      -6.693369     -4.814154      3.264087
  C      -2.171814     -4.857271      5.880233
  C      -0.940350     -4.446156      6.437902
  C      -0.899405     -4.108702      7.785480
  C      -2.064613     -4.179130      8.555237
  C      -3.226999     -4.600725      7.913883
  C      -4.532082     -4.705469      8.611154
  O      -4.779380     -4.398194      9.757799
  C      -5.672014     -5.247741      7.718298
  O      -6.495478     -4.630626      7.130111
  Br     -5.722549     -7.248253      7.869698
  N      -3.286666     -4.946743      6.617867
  H      -3.089491     -3.488158     -0.875605
  H      -1.855362     -1.322434     -0.867578
  H      -1.286230     -0.223088      1.310461
  H      -7.471833     -7.716139      4.860588
  H      -9.771771     -6.801220      4.532026
  H     -10.048386     -4.517988      3.513177
  H      -0.052386     -4.343016      5.815188
  H       0.032694     -3.767855      8.232679
  H      -2.084500     -3.917277      9.612963
  N      -4.687102     -3.402715      4.545030
  H      -5.012797     -2.501943      4.904746
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.407191825932
  N      -3.900870     -4.678986      1.587269
  C      -4.008048     -5.822872      0.707938
  C      -2.903250     -6.795825      1.143429
  N      -3.013179     -7.008208      2.595918
  C      -3.987343     -8.050320      2.950179
  C      -4.710458     -7.643895      4.232662
  N      -5.212500     -6.295757      4.035254
  Mo     -4.037323     -4.725039      3.620607
  N      -2.343122     -5.164256      4.537485
  C      -1.253913     -5.777889      3.773947
  C      -1.727377     -7.148584      3.298554
  H      -0.357073     -5.891665      4.398922
  H      -0.978177     -5.135121      2.922469
  H      -1.884086     -7.786082      4.179466
  H      -0.967000     -7.633429      2.663698
  H      -5.522707     -8.349366      4.452504
  H      -4.027252     -7.653271      5.095867
  H      -4.724212     -8.125100      2.138253
  H      -3.506356     -9.038728      3.057214
  H      -3.893010     -5.539475     -0.348381
  H      -5.005652     -6.271267      0.818493
  H      -1.929125     -6.331394      0.929796
  H      -2.947920     -7.749606      0.588031
  C      -3.175247     -3.562789      1.309706
  C      -2.812464     -2.998578      0.066350
  C      -2.124733     -1.794942      0.080114
  C      -1.798916     -1.176807      1.296550
  C      -2.162771     -1.815283      2.482721
  C      -1.804870     -1.255151      3.806558
  O      -2.076430     -1.747756      4.889061
  C      -1.030363      0.069310      3.828895
  O      -1.489405      1.163034      3.864368
  Br      0.918058     -0.314972      3.973322
  N      -2.808385     -2.994672      2.478646
  C      -6.546729     -6.002552      3.891455
  C      -7.633068     -6.772359      4.355723
  C      -8.914264     -6.255381      4.201464
  C      -9.091041     -4.995598      3.628265
  C      -7.957278     -4.307697      3.170901
  C      -8.190493     -2.931898      2.620335
  O      -9.128515     -2.260995      2.991361
  C      -7.200342     -2.351162      1.561285
  O      -6.153772     -2.821366      1.239919
  Br     -7.870837     -0.676076      0.785886
  N      -6.720352     -4.821962      3.250000
  C      -2.172637     -4.845277      5.883989
  C      -0.948041     -4.404575      6.429012
  C      -0.907666     -4.049582      7.772190
  C      -2.066700     -4.136432      8.548666
  C      -3.224146     -4.593358      7.919147
  C      -4.522594     -4.713221      8.624038
  O      -4.755431     -4.418264      9.776121
  C      -5.668788     -5.251942      7.729559
  O      -6.484493     -4.628145      7.139682
  Br     -5.738306     -7.246669      7.884151
  N      -3.280202     -4.950336      6.626772
  H      -3.096835     -3.476542     -0.869055
  H      -1.845836     -1.321684     -0.861012
  H      -1.262078     -0.228903      1.316863
  H      -7.471178     -7.719797      4.868688
  H      -9.776942     -6.819203      4.559262
  H     -10.075450     -4.544322      3.520620
  H      -0.066961     -4.289259      5.798608
  H       0.020353     -3.679930      8.208026
  H      -2.084843     -3.862155      9.602911
  N      -4.698284     -3.421617      4.536966
  H      -5.030539     -2.534518      4.923870
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.407784743998
  N      -3.900893     -4.671410      1.583963
  C      -3.999454     -5.813194      0.701659
  C      -2.895414     -6.784310      1.141026
  N      -3.013496     -6.997635      2.594221
  C      -3.990280     -8.044681      2.932678
  C      -4.724607     -7.647856      4.211048
  N      -5.224086     -6.298146      4.015954
  Mo     -4.031854     -4.741728      3.615864
  N      -2.346480     -5.174906      4.543988
  C      -1.253730     -5.786255      3.784645
  C      -1.730473     -7.152369      3.297285
  H      -0.364893     -5.908246      4.419802
  H      -0.966559     -5.139457      2.939768
  H      -1.889942     -7.793386      4.175253
  H      -0.971645     -7.634995      2.660131
  H      -5.538047     -8.356261      4.416957
  H      -4.048722     -7.666701      5.079700
  H      -4.719538     -8.114567      2.114773
  H      -3.508157     -9.031945      3.035870
  H      -3.880655     -5.529246     -0.354058
  H      -4.995355     -6.266159      0.806945
  H      -1.920898     -6.319933      0.934176
  H      -2.937281     -7.738626      0.587722
  C      -3.169423     -3.555864      1.315173
  C      -2.812596     -2.987003      0.069914
  C      -2.115476     -1.789248      0.087402
  C      -1.780094     -1.179235      1.306529
  C      -2.142828     -1.821294      2.492591
  C      -1.787080     -1.261014      3.817423
  O      -2.083632     -1.745977      4.894494
  C      -0.972873      0.041936      3.846303
  O      -1.393445      1.147527      3.885891
  Br      0.965873     -0.414879      3.987486
  N      -2.792479     -2.998174      2.485845
  C      -6.561440     -6.003259      3.881327
  C      -7.639971     -6.775250      4.363605
  C      -8.925290     -6.272032      4.212762
  C      -9.115331     -5.017603      3.629504
  C      -7.989786     -4.324645      3.161817
  C      -8.228263     -2.949315      2.610284
  O      -9.164831     -2.279871      2.985194
  C      -7.233924     -2.363939      1.558239
  O      -6.187783     -2.835581      1.235066
  Br     -7.894982     -0.676300      0.802217
  N      -6.748792     -4.827945      3.236752
  C      -2.170538     -4.837695      5.885247
  C      -0.953044     -4.368005      6.419284
  C      -0.911868     -3.995717      7.758324
  C      -2.063829     -4.097937      8.541893
  C      -3.216775     -4.583526      7.923920
  C      -4.511102     -4.715385      8.634730
  O      -4.738617     -4.430841      9.791038
  C      -5.660803     -5.239151      7.738935
  O      -6.475277     -4.606646      7.155084
  Br     -5.735563     -7.234263      7.876627
  N      -3.272149     -4.954818      6.635836
  H      -3.104835     -3.458633     -0.866741
  H      -1.835110     -1.312621     -0.853579
  H      -1.237527     -0.234697      1.327874
  H      -7.468739     -7.719091      4.880375
  H      -9.779772     -6.840330      4.582888
  H     -10.103472     -4.574235      3.523330
  H      -0.078788     -4.241318      5.781460
  H       0.012281     -3.601023      8.181865
  H      -2.080740     -3.812193      9.593163
  N      -4.706352     -3.444243      4.531025
  H      -5.050240     -2.574177      4.943765
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.408485743634
  N      -3.897464     -4.664588      1.576875
  C      -3.987176     -5.804759      0.693012
  C      -2.885622     -6.776802      1.135661
  N      -3.010979     -6.992603      2.589817
  C      -3.993271     -8.043343      2.916183
  C      -4.738198     -7.651541      4.188940
  N      -5.234577     -6.300120      3.993773
  Mo     -4.023692     -4.756729      3.608953
  N      -2.348648     -5.187819      4.552853
  C      -1.251418     -5.795377      3.795068
  C      -1.729589     -7.158190      3.294866
  H      -0.369049     -5.922106      4.439059
  H      -0.957895     -5.143360      2.956144
  H      -1.890826     -7.804772      4.168819
  H      -0.968726     -7.636302      2.656098
  H      -5.553573     -8.361360      4.382982
  H      -4.068533     -7.677863      5.062281
  H      -4.715897     -8.109421      2.092055
  H      -3.509965     -9.029787      3.018317
  H      -3.862779     -5.520717     -0.362679
  H      -4.981899     -6.263008      0.792344
  H      -1.908593     -6.315780      0.935071
  H      -2.930550     -7.730745      0.583775
  C      -3.160736     -3.551000      1.317613
  C      -2.812788     -2.975226      0.073253
  C      -2.107966     -1.782725      0.096366
  C      -1.760747     -1.184457      1.317687
  C      -2.121408     -1.831737      2.501223
  C      -1.775238     -1.268888      3.828852
  O      -2.108018     -1.741842      4.901053
  C      -0.942226      0.021425      3.864397
  O      -1.340781      1.136363      3.913406
  Br      0.984213     -0.481023      4.007143
  N      -2.774862     -3.004636      2.490527
  C      -6.574141     -6.001231      3.875545
  C      -7.647038     -6.770891      4.377636
  C      -8.935408     -6.280017      4.230275
  C      -9.137297     -5.031482      3.636264
  C      -8.019327     -4.336688      3.158040
  C      -8.255408     -2.963161      2.601333
  O      -9.187594     -2.289596      2.978599
  C      -7.257177     -2.380136      1.549687
  O      -6.212599     -2.849293      1.224031
  Br     -7.917175     -0.685475      0.796661
  N      -6.775437     -4.831803      3.226896
  C      -2.165767     -4.834549      5.887511
  C      -0.952452     -4.348094      6.413104
  C      -0.908931     -3.961819      7.748790
  C      -2.055799     -4.068505      8.537706
  C      -3.206994     -4.570365      7.928329
  C      -4.498326     -4.707873      8.643225
  O      -4.719839     -4.431550      9.802261
  C      -5.651575     -5.218828      7.745258
  O      -6.463664     -4.577744      7.166162
  Br     -5.737744     -7.212868      7.873264
  N      -3.263321     -4.955527      6.645486
  H      -3.116046     -3.437734     -0.863713
  H      -1.833213     -1.297130     -0.840108
  H      -1.214617     -0.241881      1.340200
  H      -7.468432     -7.709380      4.901299
  H      -9.782205     -6.851766      4.612122
  H     -10.128911     -4.594892      3.531613
  H      -0.083256     -4.217757      5.768810
  H       0.013396     -3.554650      8.162192
  H      -2.071111     -3.773831      9.586586
  N      -4.712299     -3.462899      4.514742
  H      -5.090584     -2.617271      4.949939
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.409216217797
  N      -3.895096     -4.659159      1.566971
  C      -3.975845     -5.800244      0.683411
  C      -2.876684     -6.771317      1.130268
  N      -3.010208     -6.986298      2.586463
  C      -3.995905     -8.041303      2.903984
  C      -4.750405     -7.651742      4.170437
  N      -5.243214     -6.298163      3.974599
  Mo     -4.013779     -4.770267      3.600276
  N      -2.349665     -5.198755      4.559816
  C      -1.247591     -5.804822      3.803363
  C      -1.729650     -7.162898      3.293994
  H      -0.370435     -5.934544      4.454078
  H      -0.950134     -5.149145      2.968525
  H      -1.895432     -7.814714      4.163187
  H      -0.967378     -7.639091      2.654307
  H      -5.569539     -8.360492      4.353544
  H      -4.087852     -7.682193      5.049234
  H      -4.712349     -8.105023      2.073880
  H      -3.509856     -9.026001      3.006606
  H      -3.844694     -5.516907     -0.372035
  H      -4.969519     -6.262874      0.776655
  H      -1.897575     -6.312301      0.935984
  H      -2.922439     -7.725931      0.580496
  C      -3.151601     -3.547311      1.316437
  C      -2.812804     -2.960122      0.075128
  C      -2.098763     -1.772671      0.104497
  C      -1.740879     -1.188147      1.330792
  C      -2.101742     -1.841290      2.511319
  C      -1.769783     -1.279216      3.845331
  O      -2.133568     -1.745319      4.909173
  C      -0.915111     -0.002748      3.888465
  O      -1.285747      1.122211      3.931224
  Br      0.996592     -0.544127      4.042946
  N      -2.757144     -3.012194      2.493831
  C      -6.586236     -5.995924      3.872153
  C      -7.650512     -6.765075      4.392402
  C      -8.943211     -6.285655      4.249212
  C      -9.159024     -5.044136      3.643907
  C      -8.048303     -4.346976      3.154719
  C      -8.282841     -2.975239      2.593768
  O      -9.211196     -2.297284      2.972034
  C      -7.283958     -2.396112      1.536672
  O      -6.240663     -2.861352      1.204079
  Br     -7.949870     -0.699051      0.783673
  N      -6.801356     -4.833694      3.218402
  C      -2.160625     -4.828412      5.888971
  C      -0.948167     -4.330267      6.405202
  C      -0.902301     -3.934809      7.738651
  C      -2.046077     -4.042852      8.533267
  C      -3.198024     -4.555030      7.931097
  C      -4.488027     -4.696811      8.651001
  O      -4.709153     -4.429258      9.812369
  C      -5.639861     -5.203811      7.750133
  O      -6.449642     -4.555072      7.174880
  Br     -5.735290     -7.199622      7.869405
  N      -3.254899     -4.950307      6.652987
  H      -3.127343     -3.411701     -0.864428
  H      -1.827192     -1.276717     -0.828329
  H      -1.188926     -0.248926      1.355876
  H      -7.462904     -7.695971      4.925794
  H      -9.782218     -6.860984      4.641911
  H     -10.154882     -4.615657      3.542603
  H      -0.083173     -4.197440      5.756302
  H       0.018856     -3.516116      8.145049
  H      -2.059585     -3.741964      9.579927
  N      -4.717744     -3.475379      4.490465
  H      -5.139627     -2.664796      4.950190
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.409948890740
  N      -3.892474     -4.651943      1.553696
  C      -3.962378     -5.794484      0.670370
  C      -2.864610     -6.763455      1.123596
  N      -3.006712     -6.979143      2.581977
  C      -3.995653     -8.037465      2.893211
  C      -4.763275     -7.649100      4.151000
  N      -5.254623     -6.293965      3.952851
  Mo     -4.004873     -4.780632      3.589869
  N      -2.349130     -5.208454      4.566633
  C      -1.241197     -5.810249      3.810900
  C      -1.726157     -7.162298      3.293473
  H      -0.368054     -5.941478      4.466329
  H      -0.941427     -5.150334      2.980360
  H      -1.896346     -7.821044      4.155761
  H      -0.963296     -7.635037      2.651967
  H      -5.586537     -8.356270      4.321960
  H      -4.111194     -7.679920      5.037810
  H      -4.703806     -8.101846      2.055956
  H      -3.505418     -9.018937      3.000137
  H      -3.821907     -5.509524     -0.384137
  H      -4.956203     -6.260550      0.754268
  H      -1.883336     -6.304473      0.936490
  H      -2.907205     -7.719044      0.575291
  C      -3.141951     -3.544248      1.313408
  C      -2.807988     -2.945620      0.077520
  C      -2.085293     -1.763106      0.113543
  C      -1.718522     -1.193487      1.345098
  C      -2.082770     -1.852203      2.520597
  C      -1.765740     -1.295422      3.860642
  O      -2.166824     -1.747281      4.916261
  C      -0.880363     -0.040025      3.909753
  O      -1.216021      1.097133      3.947770
  Br      1.011655     -0.627620      4.074601
  N      -2.742153     -3.021376      2.495448
  C      -6.600049     -5.991917      3.868944
  C      -7.651789     -6.762531      4.408386
  C      -8.950735     -6.294056      4.273273
  C      -9.184423     -5.061920      3.656382
  C      -8.082068     -4.361422      3.153393
  C      -8.319800     -2.993221      2.587697
  O      -9.254092     -2.318535      2.959227
  C      -7.318587     -2.408716      1.530042
  O      -6.272732     -2.864149      1.192871
  Br     -7.995005     -0.708095      0.782797
  N      -6.831106     -4.837311      3.211802
  C      -2.156239     -4.824565      5.890246
  C      -0.943806     -4.317688      6.399788
  C      -0.895942     -3.914160      7.730829
  C      -2.037808     -4.018136      8.528958
  C      -3.189676     -4.533791      7.931500
  C      -4.478518     -4.677518      8.653912
  O      -4.701753     -4.417897      9.816748
  C      -5.630186     -5.179799      7.751480
  O      -6.437100     -4.522805      7.180466
  Br     -5.735791     -7.178429      7.856876
  N      -3.247861     -4.942492      6.658585
  H      -3.133446     -3.386161     -0.864480
  H      -1.815604     -1.256806     -0.814563
  H      -1.160666     -0.257846      1.374370
  H      -7.452059     -7.684001      4.952889
  H      -9.780903     -6.872643      4.678791
  H     -10.185699     -4.644176      3.561741
  H      -0.080261     -4.186541      5.748817
  H       0.024025     -3.490686      8.132595
  H      -2.052080     -3.708369      9.573944
  N      -4.728270     -3.487063      4.463099
  H      -5.187955     -2.711179      4.945719
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.410672998554
  N      -3.893056     -4.648479      1.538470
  C      -3.951758     -5.793590      0.655759
  C      -2.853865     -6.755714      1.118227
  N      -3.005950     -6.967272      2.578531
  C      -3.993314     -8.030536      2.881836
  C      -4.771159     -7.645870      4.133822
  N      -5.261356     -6.288869      3.934315
  Mo     -3.994549     -4.790525      3.576392
  N      -2.348579     -5.214757      4.572164
  C      -1.235748     -5.814153      3.817400
  C      -1.725171     -7.159567      3.292928
  H      -0.365529     -5.949457      4.475337
  H      -0.932351     -5.150252      2.991473
  H      -1.902598     -7.824991      4.148249
  H      -0.964143     -7.632091      2.648434
  H      -5.598188     -8.351134      4.293291
  H      -4.129050     -7.676552      5.028202
  H      -4.693902     -8.094733      2.037735
  H      -3.498044     -9.009579      2.990762
  H      -3.802319     -5.507332     -0.396915
  H      -4.944937     -6.261925      0.730521
  H      -1.872687     -6.293443      0.938264
  H      -2.887163     -7.713852      0.573036
  C      -3.134040     -3.542567      1.307163
  C      -2.803868     -2.928494      0.078187
  C      -2.075656     -1.749304      0.122831
  C      -1.700163     -1.195675      1.360288
  C      -2.065461     -1.863218      2.529385
  C      -1.760689     -1.316226      3.876616
  O      -2.193586     -1.753636      4.925377
  C      -0.840716     -0.085778      3.935004
  O      -1.140631      1.061844      3.972416
  Br      1.035006     -0.723268      4.094433
  N      -2.727852     -3.032576      2.494009
  C      -6.611676     -5.988180      3.866112
  C      -7.652562     -6.758136      4.424815
  C      -8.957047     -6.295034      4.300029
  C      -9.206936     -5.073339      3.671267
  C      -8.111559     -4.373005      3.150464
  C      -8.352943     -3.009521      2.577746
  O      -9.293851     -2.338318      2.940072
  C      -7.351988     -2.420550      1.518324
  O      -6.305322     -2.867341      1.173150
  Br     -8.038513     -0.719874      0.776059
  N      -6.857904     -4.840856      3.203450
  C      -2.154508     -4.815612      5.892093
  C      -0.941446     -4.301074      6.395015
  C      -0.893114     -3.887081      7.724584
  C      -2.033853     -3.986573      8.526555
  C      -3.185689     -4.508939      7.933165
  C      -4.472525     -4.659532      8.658114
  O      -4.700591     -4.400872      9.820698
  C      -5.619452     -5.179537      7.755420
  O      -6.426518     -4.529225      7.176759
  Br     -5.726063     -7.176717      7.872975
  N      -3.244084     -4.928778      6.663892
  H      -3.139813     -3.355529     -0.867134
  H      -1.810904     -1.232027     -0.800247
  H      -1.139727     -0.261529      1.397300
  H      -7.443101     -7.670255      4.981100
  H      -9.779865     -6.872902      4.721661
  H     -10.212535     -4.664161      3.585134
  H      -0.077381     -4.173930      5.743250
  H       0.026367     -3.460467      8.123537
  H      -2.047578     -3.671844      9.569056
  N      -4.739191     -3.496095      4.430034
  H      -5.234826     -2.757121      4.933141
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.411464968020
  N      -3.894876     -4.640031      1.519808
  C      -3.939281     -5.788992      0.638816
  C      -2.839046     -6.742323      1.112134
  N      -2.999397     -6.954638      2.573076
  C      -3.988174     -8.018011      2.871686
  C      -4.778228     -7.634229      4.116051
  N      -5.271096     -6.276601      3.912060
  Mo     -3.986241     -4.791042      3.561097
  N      -2.347151     -5.213810      4.576577
  C      -1.229750     -5.807695      3.821834
  C      -1.719006     -7.148687      3.292949
  H      -0.360184     -5.944012      4.479540
  H      -0.924627     -5.139860      2.999822
  H      -1.902242     -7.820830      4.141711
  H      -0.960562     -7.619641      2.644879
  H      -5.608306     -8.338213      4.264519
  H      -4.148063     -7.662191      5.019277
  H      -4.680302     -8.085129      2.020360
  H      -3.489806     -8.995349      2.987616
  H      -3.780300     -5.499936     -0.411419
  H      -4.931657     -6.258995      0.702369
  H      -1.859738     -6.272546      0.939860
  H      -2.857180     -7.702728      0.569228
  C      -3.126890     -3.540812      1.298714
  C      -2.793175     -2.914696      0.076833
  C      -2.059700     -1.740002      0.129838
  C      -1.678955     -1.201466      1.372807
  C      -2.049658     -1.875687      2.534720
  C      -1.753480     -1.341675      3.886836
  O      -2.225503     -1.756836      4.926842
  C      -0.779586     -0.153499      3.957037
  O      -1.030113      1.005953      3.986116
  Br      1.067094     -0.868595      4.134568
  N      -2.718001     -3.044716      2.489445
  C      -6.624202     -5.986555      3.861270
  C      -7.646650     -6.764378      4.439845
  C      -8.959631     -6.313246      4.327317
  C      -9.233584     -5.103764      3.687913
  C      -8.150150     -4.395111      3.149031
  C      -8.410675     -3.037969      2.571243
  O      -9.377815     -2.390727      2.909972
  C      -7.406124     -2.422776      1.524928
  O      -6.351083     -2.851303      1.179681
  Br     -8.103423     -0.719954      0.801767
  N      -6.891017     -4.847235      3.197113
  C      -2.153351     -4.804167      5.893611
  C      -0.937525     -4.291216      6.394455
  C      -0.887603     -3.875688      7.722694
  C      -2.028954     -3.963803      8.525020
  C      -3.183069     -4.478960      7.930938
  C      -4.470603     -4.626382      8.654564
  O      -4.704641     -4.373473      9.817086
  C      -5.616299     -5.146913      7.750053
  O      -6.416096     -4.493392      7.165592
  Br     -5.738118     -7.144586      7.872567
  N      -3.241051     -4.906421      6.664598
  H      -3.135763     -3.330788     -0.871414
  H      -1.794664     -1.215624     -0.789396
  H      -1.115002     -0.270013      1.419134
  H      -7.420762     -7.666411      5.006056
  H      -9.771623     -6.894051      4.766397
  H     -10.246139     -4.710494      3.611654
  H      -0.068796     -4.171722      5.747592
  H       0.034659     -3.454115      8.123267
  H      -2.042845     -3.643602      9.566944
  N      -4.758328     -3.502554      4.399565
  H      -5.275662     -2.792613      4.922871
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.412302394152
  N      -3.901594     -4.635319      1.500861
  C      -3.929323     -5.786799      0.620465
  C      -2.825422     -6.728075      1.107472
  N      -2.995393     -6.935667      2.567978
  C      -3.980861     -8.002429      2.856600
  C      -4.780370     -7.625974      4.096731
  N      -5.275447     -6.267274      3.891782
  Mo     -3.977054     -4.793597      3.543560
  N      -2.346400     -5.211279      4.580221
  C      -1.226540     -5.800319      3.827816
  C      -1.715751     -7.136643      3.289745
  H      -0.358959     -5.944150      4.486403
  H      -0.914909     -5.127198      3.012437
  H      -1.903676     -7.813900      4.132994
  H      -0.962353     -7.606750      2.636974
  H      -5.610476     -8.331751      4.234180
  H      -4.158865     -7.655707      5.005911
  H      -4.665335     -8.071632      2.000247
  H      -3.479625     -8.977823      2.974955
  H      -3.760606     -5.495673     -0.427359
  H      -4.920398     -6.259511      0.672430
  H      -1.849674     -6.248438      0.941753
  H      -2.825006     -7.692202      0.569688
  C      -3.124193     -3.538678      1.288733
  C      -2.786559     -2.899372      0.073381
  C      -2.049283     -1.728657      0.137465
  C      -1.662840     -1.205218      1.385103
  C      -2.035264     -1.889760      2.539332
  C      -1.736578     -1.371515      3.894694
  O      -2.240090     -1.764138      4.929013
  C      -0.708753     -0.231419      3.980936
  O      -0.909675      0.936831      4.018107
  Br      1.105718     -1.035570      4.161850
  N      -2.709493     -3.056979      2.482659
  C      -6.633356     -5.986306      3.856577
  C      -7.641435     -6.767540      4.457046
  C      -8.960081     -6.326288      4.356478
  C      -9.253686     -5.128029      3.706828
  C      -8.182243     -4.413960      3.148143
  C      -8.462013     -3.064002      2.563332
  O      -9.451827     -2.439673      2.879235
  C      -7.456457     -2.424779      1.532780
  O      -6.396108     -2.839001      1.184560
  Br     -8.164474     -0.718498      0.833358
  N      -6.919779     -4.853979      3.189102
  C      -2.155980     -4.790319      5.894589
  C      -0.941346     -4.272729      6.394037
  C      -0.892944     -3.846451      7.719426
  C      -2.033862     -3.927311      8.521560
  C      -3.186933     -4.446925      7.928902
  C      -4.473100     -4.598123      8.650674
  O      -4.712161     -4.338501      9.810963
  C      -5.615599     -5.135462      7.748516
  O      -6.414792     -4.495905      7.149158
  Br     -5.736552     -7.128392      7.904342
  N      -3.243559     -4.885386      6.665348
  H      -3.133634     -3.302684     -0.878317
  H      -1.785139     -1.197698     -0.778349
  H      -1.096792     -0.275734      1.442953
  H      -7.402514     -7.660376      5.032780
  H      -9.761843     -6.906812      4.815352
  H     -10.271023     -4.746449      3.639483
  H      -0.068267     -4.160654      5.751135
  H       0.030285     -3.427076      8.120042
  H      -2.047342     -3.600250      9.561675
  N      -4.773988     -3.510950      4.367159
  H      -5.310179     -2.828699      4.907550
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.413191538881
  N      -3.911318     -4.628134      1.479658
  C      -3.919350     -5.783437      0.602254
  C      -2.809374     -6.710160      1.101350
  N      -2.986089     -6.918460      2.559494
  C      -3.973138     -7.983736      2.840208
  C      -4.778549     -7.611396      4.077835
  N      -5.277279     -6.252245      3.871453
  Mo     -3.968263     -4.786079      3.524645
  N      -2.345777     -5.200602      4.581773
  C      -1.225851     -5.784700      3.830838
  C      -1.709280     -7.121348      3.285704
  H      -0.358082     -5.933538      4.488113
  H      -0.909433     -5.107701      3.019948
  H      -1.900273     -7.800393      4.127701
  H      -0.958012     -7.590933      2.631669
  H      -5.606780     -8.320533      4.208549
  H      -4.161222     -7.644095      4.989712
  H      -4.653715     -8.054643      1.980850
  H      -3.474388     -8.960850      2.961382
  H      -3.743111     -5.492359     -0.443837
  H      -4.906680     -6.261191      0.644788
  H      -1.840586     -6.216134      0.941894
  H      -2.787967     -7.675416      0.566531
  C      -3.124035     -3.537212      1.274835
  C      -2.777131     -2.888991      0.064970
  C      -2.035543     -1.723204      0.141575
  C      -1.647361     -1.212351      1.393489
  C      -2.024306     -1.905866      2.540638
  C      -1.718120     -1.400679      3.898781
  O      -2.251577     -1.769382      4.927317
  C      -0.631649     -0.319310      4.006102
  O      -0.774902      0.856243      4.040737
  Br      1.135555     -1.228800      4.218961
  N      -2.705199     -3.069006      2.471791
  C      -6.638547     -5.985879      3.851659
  C      -7.628554     -6.776222      4.473585
  C      -8.953180     -6.353484      4.383658
  C      -9.269660     -5.165504      3.725796
  C      -8.214955     -4.437763      3.151191
  C      -8.527312     -3.096329      2.561069
  O      -9.550243     -2.511374      2.845045
  C      -7.520563     -2.419278      1.557754
  O      -6.451718     -2.813922      1.213559
  Br     -8.241110     -0.710786      0.886205
  N      -6.947449     -4.860514      3.184571
  C      -2.158271     -4.773431      5.895031
  C      -0.941172     -4.266035      6.397933
  C      -0.893186     -3.835304      7.722233
  C      -2.036750     -3.901428      8.520931
  C      -3.193555     -4.411684      7.925213
  C      -4.483251     -4.553462      8.640976
  O      -4.726864     -4.286446      9.798241
  C      -5.623509     -5.093414      7.737282
  O      -6.415424     -4.461855      7.120852
  Br     -5.756149     -7.080052      7.928500
  N      -3.247863     -4.852950      6.662150
  H      -3.123592     -3.281225     -0.890739
  H      -1.769753     -1.188303     -0.771099
  H      -1.079018     -0.285396      1.464537
  H      -7.372606     -7.660403      5.055167
  H      -9.741805     -6.938806      4.859658
  H     -10.292904     -4.799632      3.664605
  H      -0.060681     -4.168103      5.762334
  H       0.035302     -3.429564      8.126925
  H      -2.047089     -3.574611      9.560132
  N      -4.791524     -3.513896      4.337442
  H      -5.348028     -2.853827      4.887432
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.413974856505
  N      -3.922122     -4.622116      1.457326
  C      -3.907384     -5.779896      0.582515
  C      -2.792023     -6.693608      1.094650
  N      -2.978676     -6.899268      2.551412
  C      -3.965970     -7.967163      2.821087
  C      -4.777328     -7.601008      4.055974
  N      -5.277108     -6.241363      3.850697
  Mo     -3.957826     -4.781504      3.505061
  N      -2.346069     -5.192987      4.584006
  C      -1.224870     -5.773117      3.837090
  C      -1.704891     -7.108820      3.280910
  H      -0.360120     -5.930136      4.496972
  H      -0.900228     -5.092592      3.031844
  H      -1.898848     -7.788373      4.122073
  H      -0.952824     -7.577726      2.627882
  H      -5.602487     -8.314945      4.179454
  H      -4.161706     -7.639229      4.968767
  H      -4.642832     -8.038676      1.959599
  H      -3.468404     -8.944243      2.942023
  H      -3.721474     -5.489945     -0.462621
  H      -4.891183     -6.266267      0.614690
  H      -1.827886     -6.187349      0.941634
  H      -2.753672     -7.660411      0.563746
  C      -3.124772     -3.535119      1.259855
  C      -2.769769     -2.879439      0.055936
  C      -2.021080     -1.719628      0.146370
  C      -1.630505     -1.222120      1.401805
  C      -2.011524     -1.924907      2.541958
  C      -1.693761     -1.429811      3.900785
  O      -2.251023     -1.775242      4.924913
  C      -0.564618     -0.398204      4.024475
  O      -0.656043      0.782261      4.065798
  Br      1.153621     -1.393913      4.259670
  N      -2.700241     -3.080243      2.460904
  C      -6.642242     -5.983222      3.847918
  C      -7.616714     -6.778198      4.492187
  C      -8.945904     -6.375174      4.412581
  C      -9.283007     -5.196136      3.747445
  C      -8.245148     -4.456452      3.158973
  C      -8.586378     -3.123300      2.564009
  O      -9.636767     -2.574239      2.816313
  C      -7.576916     -2.413246      1.590987
  O      -6.501013     -2.790371      1.248047
  Br     -8.311031     -0.698898      0.949000
  N      -6.972729     -4.864405      3.181726
  C      -2.162138     -4.760805      5.894935
  C      -0.945370     -4.260038      6.402213
  C      -0.900362     -3.821951      7.722547
  C      -2.047271     -3.874138      8.515049
  C      -3.204625     -4.381165      7.918016
  C      -4.497696     -4.511858      8.628974
  O      -4.743206     -4.225708      9.781271
  C      -5.634464     -5.063951      7.730398
  O      -6.428076     -4.448534      7.100093
  Br     -5.756815     -7.047500      7.964066
  N      -3.256710     -4.829078      6.658324
  H      -3.114786     -3.259750     -0.904266
  H      -1.750852     -1.179858     -0.762356
  H      -1.056960     -0.299666      1.484076
  H      -7.344071     -7.653330      5.079584
  H      -9.720999     -6.965516      4.904011
  H     -10.311058     -4.842637      3.691320
  H      -0.060074     -4.172897      5.772467
  H       0.030112     -3.421148      8.129572
  H      -2.057894     -3.537284      9.552997
  N      -4.803340     -3.518208      4.306815
  H      -5.379615     -2.881755      4.862984
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.414695741038
  N      -3.934751     -4.614359      1.434029
  C      -3.896242     -5.776020      0.564357
  C      -2.773540     -6.675003      1.084748
  N      -2.967457     -6.884218      2.539830
  C      -3.958522     -7.952288      2.802332
  C      -4.774453     -7.588043      4.034711
  N      -5.275871     -6.228411      3.831905
  Mo     -3.949411     -4.770328      3.487218
  N      -2.348386     -5.182924      4.586493
  C      -1.225089     -5.759351      3.842409
  C      -1.697933     -7.094897      3.276347
  H      -0.362476     -5.920563      4.504289
  H      -0.895952     -5.076467      3.040793
  H      -1.893235     -7.774671      4.116917
  H      -0.939675     -7.560037      2.628842
  H      -5.596498     -8.306390      4.154269
  H      -4.158092     -7.629916      4.947007
  H      -4.633534     -8.023012      1.939218
  H      -3.463539     -8.930368      2.922929
  H      -3.703935     -5.488852     -0.480684
  H      -4.873460     -6.275287      0.589994
  H      -1.816147     -6.154447      0.939034
  H      -2.719440     -7.639899      0.553058
  C      -3.126172     -3.534646      1.241815
  C      -2.758959     -2.875906      0.043351
  C      -1.998239     -1.724135      0.145695
  C      -1.608622     -1.237522      1.405403
  C      -2.000068     -1.945032      2.540813
  C      -1.673545     -1.455497      3.902809
  O      -2.247004     -1.784127      4.923754
  C      -0.512103     -0.462744      4.039215
  O      -0.556380      0.721238      4.078437
  Br      1.163589     -1.525091      4.290639
  N      -2.698310     -3.090814      2.447953
  C      -6.642781     -5.978371      3.847381
  C      -7.599526     -6.781175      4.510092
  C      -8.933439     -6.401067      4.442632
  C      -9.292753     -5.229667      3.773859
  C      -8.273042     -4.474503      3.175677
  C      -8.647541     -3.151955      2.574853
  O      -9.726997     -2.646411      2.793584
  C      -7.636641     -2.403558      1.634152
  O      -6.552804     -2.758802      1.298615
  Br     -8.390817     -0.686636      1.016598
  N      -6.994576     -4.864765      3.186520
  C      -2.166840     -4.751583      5.897073
  C      -0.945276     -4.272035      6.412927
  C      -0.902513     -3.828011      7.732927
  C      -2.056669     -3.858871      8.516822
  C      -3.217847     -4.350901      7.913376
  C      -4.519021     -4.460179      8.615457
  O      -4.768806     -4.155666      9.761366
  C      -5.650523     -5.016171      7.713916
  O      -6.439295     -4.408921      7.069786
  Br     -5.774655     -6.996147      7.972185
  N      -3.268284     -4.799170      6.653789
  H      -3.099925     -3.246441     -0.922225
  H      -1.718374     -1.181491     -0.759292
  H      -1.026202     -0.321730      1.496896
  H      -7.307639     -7.648516      5.098907
  H      -9.693637     -7.000821      4.944715
  H     -10.325951     -4.890452      3.721642
  H      -0.053840     -4.205023      5.789119
  H       0.032051     -3.445542      8.145495
  H      -2.066965     -3.525152      9.552536
  N      -4.814212     -3.516489      4.279391
  H      -5.420977     -2.901275      4.830836
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.415377385702
  N      -3.946805     -4.605726      1.412063
  C      -3.882531     -5.769750      0.545866
  C      -2.752312     -6.654255      1.076104
  N      -2.959204     -6.865532      2.530608
  C      -3.951403     -7.938131      2.780855
  C      -4.772997     -7.579337      4.010415
  N      -5.274030     -6.219459      3.813966
  Mo     -3.941619     -4.762251      3.471170
  N      -2.352622     -5.175684      4.591019
  C      -1.223582     -5.751387      3.853708
  C      -1.694952     -7.083259      3.275450
  H      -0.367910     -5.920249      4.522432
  H      -0.884504     -5.066653      3.057790
  H      -1.897187     -7.764800      4.113192
  H      -0.927989     -7.546846      2.635348
  H      -5.592871     -8.301323      4.122997
  H      -4.157308     -7.625825      4.923414
  H      -4.623027     -8.003533      1.914285
  H      -3.455678     -8.916056      2.896615
  H      -3.682910     -5.483829     -0.498760
  H      -4.852749     -6.284934      0.563693
  H      -1.799227     -6.120931      0.940615
  H      -2.682946     -7.617734      0.543746
  C      -3.127922     -3.531859      1.225110
  C      -2.749827     -2.872698      0.032886
  C      -1.976211     -1.729452      0.144332
  C      -1.583476     -1.253947      1.405941
  C      -1.983760     -1.963766      2.537229
  C      -1.643427     -1.481665      3.899528
  O      -2.224052     -1.796872      4.920447
  C      -0.455484     -0.521846      4.036332
  O      -0.455393      0.663111      4.086919
  Br      1.185130     -1.635551      4.271653
  N      -2.695496     -3.097985      2.435952
  C      -6.643362     -5.972565      3.847513
  C      -7.582438     -6.782594      4.526301
  C      -8.922202     -6.424846      4.471893
  C      -9.304022     -5.260911      3.801563
  C      -8.301161     -4.490760      3.195773
  C      -8.706386     -3.178200      2.591265
  O      -9.810015     -2.712861      2.775222
  C      -7.690647     -2.391975      1.689164
  O      -6.598464     -2.726201      1.359278
  Br     -8.459967     -0.667705      1.102624
  N      -7.015758     -4.862891      3.193243
  C      -2.176223     -4.744790      5.901563
  C      -0.952938     -4.278757      6.425638
  C      -0.915774     -3.828721      7.741731
  C      -2.077628     -3.842137      8.514935
  C      -3.237513     -4.328149      7.906889
  C      -4.546059     -4.416452      8.600962
  O      -4.802032     -4.084153      9.737754
  C      -5.670053     -4.986981      7.702184
  O      -6.462203     -4.392933      7.049184
  Br     -5.773275     -6.969083      7.981167
  N      -3.285431     -4.779685      6.649879
  H      -3.088727     -3.234379     -0.936374
  H      -1.688511     -1.184072     -0.754943
  H      -0.989314     -0.346571      1.502311
  H      -7.269974     -7.642437      5.115394
  H      -9.667736     -7.034900      4.982543
  H     -10.342094     -4.935242      3.753955
  H      -0.058501     -4.223891      5.806765
  H       0.018285     -3.448536      8.157884
  H      -2.093994     -3.494878      9.548288
  N      -4.822065     -3.514900      4.255893
  H      -5.447306     -2.914357      4.801174
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.416018976170
  N      -3.960505     -4.594806      1.391644
  C      -3.872585     -5.761064      0.528830
  C      -2.732286     -6.630298      1.064351
  N      -2.946782     -6.847538      2.518287
  C      -3.938784     -7.924090      2.760485
  C      -4.766683     -7.571285      3.986898
  N      -5.270264     -6.212102      3.797908
  Mo     -3.937832     -4.750521      3.458408
  N      -2.358200     -5.167943      4.594127
  C      -1.221004     -5.740085      3.863092
  C      -1.687605     -7.066350      3.271489
  H      -0.372088     -5.913877      4.538504
  H      -0.875541     -5.051576      3.073514
  H      -1.893544     -7.753717      4.102701
  H      -0.911172     -7.522460      2.637285
  H      -5.584251     -8.296771      4.093211
  H      -4.152991     -7.619238      4.901605
  H      -4.605771     -7.985105      1.890623
  H      -3.439612     -8.899764      2.872272
  H      -3.670768     -5.474446     -0.515401
  H      -4.834005     -6.293993      0.542145
  H      -1.784588     -6.084671      0.937405
  H      -2.649044     -7.591284      0.528958
  C      -3.130730     -3.528658      1.208564
  C      -2.736092     -2.873697      0.020842
  C      -1.945809     -1.741162      0.137515
  C      -1.553767     -1.273016      1.402414
  C      -1.969010     -1.979168      2.531495
  C      -1.617756     -1.507856      3.896323
  O      -2.199172     -1.815851      4.919039
  C      -0.406376     -0.575695      4.027304
  O      -0.368884      0.608369      4.089069
  Br      1.209741     -1.730820      4.227982
  N      -2.697390     -3.102054      2.423419
  C      -6.640378     -5.969505      3.850925
  C      -7.562004     -6.787796      4.542737
  C      -8.907063     -6.447862      4.507906
  C      -9.312033     -5.291502      3.840222
  C      -8.325238     -4.508554      3.225239
  C      -8.759838     -3.208007      2.614991
  O      -9.884908     -2.782964      2.765648
  C      -7.742378     -2.381883      1.750762
  O      -6.641170     -2.691373      1.428650
  Br     -8.534054     -0.654660      1.195728
  N      -7.033362     -4.861006      3.207504
  C      -2.189331     -4.741905      5.907068
  C      -0.962630     -4.295587      6.444513
  C      -0.932420     -3.840443      7.759147
  C      -2.104369     -3.833667      8.518577
  C      -3.263111     -4.306981      7.900679
  C      -4.580729     -4.368996      8.581883
  O      -4.844814     -4.009886      9.708130
  C      -5.698608     -4.947045      7.679296
  O      -6.486999     -4.356964      7.018641
  Br     -5.798354     -6.929686      7.966823
  N      -3.307815     -4.759898      6.643139
  H      -3.070634     -3.230606     -0.952531
  H      -1.640995     -1.198649     -0.759096
  H      -0.944202     -0.376049      1.500996
  H      -7.229710     -7.643020      5.127587
  H      -9.637585     -7.067909      5.027501
  H     -10.354426     -4.979140      3.800981
  H      -0.063560     -4.256201      5.831326
  H       0.001586     -3.470344      8.182184
  H      -2.129349     -3.482055      9.548615
  N      -4.831541     -3.508751      4.235892
  H      -5.476592     -2.916037      4.767562
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.416579337572
  N      -3.970599     -4.583673      1.376945
  C      -3.862699     -5.751071      0.516116
  C      -2.713022     -6.603903      1.056362
  N      -2.937939     -6.826187      2.509244
  C      -3.929881     -7.906569      2.737621
  C      -4.763279     -7.563922      3.962402
  N      -5.266606     -6.203166      3.785136
  Mo     -3.933783     -4.741814      3.450241
  N      -2.364331     -5.163777      4.599265
  C      -1.217727     -5.736001      3.877547
  C      -1.684723     -7.053579      3.270304
  H      -0.379185     -5.918840      4.562940
  H      -0.861042     -5.042934      3.097325
  H      -1.899468     -7.750096      4.091645
  H      -0.901289     -7.504478      2.639546
  H      -5.581336     -8.290261      4.057884
  H      -4.154581     -7.617647      4.880661
  H      -4.591568     -7.956586      1.862596
  H      -3.427934     -8.882299      2.840993
  H      -3.662073     -5.462908     -0.527589
  H      -4.814893     -6.300440      0.527004
  H      -1.770475     -6.047978      0.939911
  H      -2.615313     -7.562562      0.519185
  C      -3.129122     -3.525100      1.196959
  C      -2.720731     -2.877296      0.011173
  C      -1.915996     -1.755459      0.127719
  C      -1.519018     -1.292766      1.393064
  C      -1.944235     -1.991883      2.521261
  C      -1.583628     -1.530441      3.887183
  O      -2.163063     -1.831157      4.913295
  C      -0.353914     -0.619849      4.008802
  O      -0.288603      0.561314      4.088780
  Br      1.244170     -1.809933      4.158710
  N      -2.691989     -3.103898      2.412671
  C      -6.638450     -5.962691      3.854865
  C      -7.537729     -6.798794      4.552080
  C      -8.889286     -6.477501      4.537038
  C      -9.319490     -5.326602      3.876184
  C      -8.349091     -4.526876      3.253560
  C      -8.812674     -3.238586      2.638873
  O      -9.955180     -2.852160      2.759605
  C      -7.795127     -2.368885      1.816535
  O      -6.684464     -2.651426      1.502889
  Br     -8.607282     -0.639018      1.297878
  N      -7.050813     -4.854531      3.223441
  C      -2.204526     -4.739947      5.915260
  C      -0.976023     -4.308607      6.463335
  C      -0.953403     -3.847849      7.775631
  C      -2.133852     -3.825850      8.523017
  C      -3.290113     -4.291255      7.897092
  C      -4.615239     -4.327781      8.565776
  O      -4.888018     -3.944919      9.682174
  C      -5.728214     -4.907510      7.658396
  O      -6.511264     -4.315849      6.991897
  Br     -5.829082     -6.891470      7.946282
  N      -3.330202     -4.744910      6.638927
  H      -3.056356     -3.231517     -0.962499
  H      -1.600791     -1.217101     -0.765845
  H      -0.896267     -0.404317      1.490167
  H      -7.184119     -7.652753      5.126452
  H      -9.604313     -7.110833      5.062428
  H     -10.366969     -5.030926      3.846037
  H      -0.073967     -4.279148      5.854526
  H      -0.020692     -3.481100      8.203149
  H      -2.169041     -3.464405      9.549747
  N      -4.836627     -3.503971      4.222397
  H      -5.491228     -2.911278      4.741336
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.416962126403
  N      -3.979085     -4.574549      1.358359
  C      -3.853331     -5.743410      0.498985
  C      -2.693105     -6.582730      1.043445
  N      -2.921206     -6.810866      2.494967
  C      -3.909827     -7.894754      2.717331
  C      -4.748008     -7.563996      3.940800
  N      -5.257735     -6.204415      3.770763
  Mo     -3.932386     -4.732197      3.438937
  N      -2.370021     -5.158039      4.597693
  C      -1.213390     -5.724410      3.883405
  C      -1.672227     -7.036468      3.262191
  H      -0.381919     -5.910371      4.575786
  H      -0.852165     -5.024162      3.111876
  H      -1.890119     -7.744492      4.072549
  H      -0.884027     -7.476943      2.629917
  H      -5.563928     -8.293390      4.027918
  H      -4.144512     -7.618812      4.862514
  H      -4.567184     -7.941662      1.840231
  H      -3.402196     -8.867397      2.816984
  H      -3.655412     -5.451078     -0.543943
  H      -4.798325     -6.306065      0.506872
  H      -1.755532     -6.016669      0.932450
  H      -2.581282     -7.540735      0.505992
  C      -3.129075     -3.523187      1.181244
  C      -2.702620     -2.883006     -0.003416
  C      -1.888012     -1.769548      0.113612
  C      -1.493294     -1.308711      1.381316
  C      -1.931489     -1.999875      2.507820
  C      -1.567473     -1.550379      3.876211
  O      -2.144927     -1.850844      4.903103
  C      -0.324838     -0.655771      3.992670
  O      -0.248297      0.521611      4.090959
  Br      1.264363     -1.868033      4.095096
  N      -2.695551     -3.103953      2.397204
  C      -6.629360     -5.968803      3.859983
  C      -7.523284     -6.800829      4.573464
  C      -8.875461     -6.478961      4.587377
  C      -9.320407     -5.335958      3.930823
  C      -8.360039     -4.539319      3.290272
  C      -8.840794     -3.261502      2.667793
  O      -9.995095     -2.902012      2.756203
  C      -7.821334     -2.362839      1.877651
  O      -6.704311     -2.627498      1.567302
  Br     -8.644885     -0.632463      1.391037
  N      -7.058864     -4.856057      3.241058
  C      -2.224002     -4.741793      5.919013
  C      -0.996291     -4.325935      6.484950
  C      -0.982796     -3.866015      7.796481
  C      -2.171700     -3.829002      8.528982
  C      -3.324984     -4.281647      7.888839
  C      -4.657793     -4.293882      8.541246
  O      -4.942438     -3.881561      9.644097
  C      -5.764352     -4.887284      7.632179
  O      -6.541229     -4.305278      6.950491
  Br     -5.866481     -6.866554      7.951329
  N      -3.358852     -4.733658      6.628275
  H      -3.033980     -3.238396     -0.978484
  H      -1.558254     -1.238378     -0.779444
  H      -0.860873     -0.426841      1.479059
  H      -7.162028     -7.654758      5.143124
  H      -9.579092     -7.110776      5.130746
  H     -10.368837     -5.043474      3.917481
  H      -0.087077     -4.304472      5.886131
  H      -0.050297     -3.508977      8.233934
  H      -2.218351     -3.462635      9.554209
  N      -4.845877     -3.498701      4.208435
  H      -5.512212     -2.901960      4.705658
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.417274362013
  N      -3.983017     -4.563435      1.350038
  C      -3.849746     -5.732930      0.491327
  C      -2.685868     -6.564205      1.037966
  N      -2.917559     -6.791324      2.488500
  C      -3.906586     -7.874969      2.701975
  C      -4.747805     -7.552216      3.924079
  N      -5.256134     -6.189330      3.761619
  Mo     -3.928514     -4.725934      3.434110
  N      -2.372334     -5.156672      4.598954
  C      -1.210821     -5.723032      3.891807
  C      -1.670309     -7.027162      3.255804
  H      -0.387795     -5.918268      4.592004
  H      -0.840089     -5.016609      3.130489
  H      -1.892279     -7.745410      4.055597
  H      -0.885702     -7.462198      2.616355
  H      -5.566361     -8.279917      4.000336
  H      -4.151046     -7.614150      4.849597
  H      -4.560613     -7.916943      1.823282
  H      -3.399381     -8.847830      2.798423
  H      -3.655361     -5.439143     -0.551297
  H      -4.791535     -6.299477      0.499046
  H      -1.750692     -5.995179      0.930175
  H      -2.566338     -7.523446      0.504229
  C      -3.120511     -3.519802      1.176491
  C      -2.682786     -2.886612     -0.010712
  C      -1.853807     -1.785053      0.103963
  C      -1.453775     -1.328001      1.372667
  C      -1.902427     -2.009840      2.498974
  C      -1.539948     -1.566790      3.868236
  O      -2.127229     -1.857885      4.892298
  C      -0.285181     -0.689304      3.988408
  O      -0.200122      0.485266      4.105673
  Br      1.288425     -1.930079      4.069851
  N      -2.684124     -3.104282      2.390277
  C      -6.629962     -5.959212      3.863558
  C      -7.497508     -6.819853      4.573348
  C      -8.854482     -6.515779      4.604250
  C      -9.322794     -5.373345      3.959502
  C      -8.380108     -4.557702      3.312261
  C      -8.882714     -3.290581      2.686208
  O     -10.047438     -2.962350      2.753445
  C      -7.871677     -2.353256      1.928455
  O      -6.746606     -2.588401      1.622518
  Br     -8.724292     -0.628083      1.478365
  N      -7.075581     -4.849586      3.254672
  C      -2.234403     -4.739991      5.922069
  C      -1.007260     -4.333281      6.495874
  C      -0.997216     -3.870121      7.806419
  C      -2.189237     -3.821720      8.531575
  C      -3.342950     -4.265251      7.883875
  C      -4.679128     -4.257444      8.526190
  O      -4.966846     -3.831087      9.622743
  C      -5.790068     -4.842432      7.614615
  O      -6.557002     -4.252507      6.928546
  Br     -5.916904     -6.816299      7.945108
  N      -3.373425     -4.721116      6.623154
  H      -3.018435     -3.241260     -0.984640
  H      -1.512724     -1.260915     -0.790696
  H      -0.810075     -0.453898      1.469015
  H      -7.117492     -7.674456      5.129413
  H      -9.543241     -7.161134      5.151393
  H     -10.376131     -5.099289      3.956957
  H      -0.093434     -4.318701      5.902896
  H      -0.063124     -3.521899      8.247898
  H      -2.240699     -3.454748      9.554987
  N      -4.849035     -3.494711      4.194788
  H      -5.520406     -2.894951      4.682230
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.417521255853
  N      -3.987274     -4.555766      1.335095
  C      -3.840513     -5.726723      0.479102
  C      -2.671596     -6.543757      1.029411
  N      -2.908975     -6.775064      2.477365
  C      -3.897480     -7.861675      2.679367
  C      -4.744817     -7.549444      3.899755
  N      -5.256810     -6.186006      3.741703
  Mo     -3.925417     -4.722779      3.421668
  N      -2.379104     -5.151667      4.600654
  C      -1.212454     -5.713794      3.900175
  C      -1.664455     -7.014077      3.249779
  H      -0.396051     -5.915769      4.606330
  H      -0.832590     -5.001000      3.149358
  H      -1.888995     -7.740451      4.041908
  H      -0.878372     -7.441982      2.608250
  H      -5.562133     -8.279773      3.964302
  H      -4.153964     -7.616990      4.828821
  H      -4.549408     -7.900414      1.797714
  H      -3.390037     -8.836027      2.772644
  H      -3.646432     -5.432892     -0.563385
  H      -4.776895     -6.299803      0.484926
  H      -1.743974     -5.963294      0.927491
  H      -2.536376     -7.500402      0.496601
  C      -3.111989     -3.518985      1.166940
  C      -2.661798     -2.892128     -0.019965
  C      -1.821084     -1.800372      0.097314
  C      -1.418309     -1.348203      1.366597
  C      -1.879262     -2.023161      2.491231
  C      -1.520903     -1.578359      3.861655
  O      -2.122942     -1.853234      4.881429
  C      -0.255407     -0.719445      3.994749
  O      -0.156326      0.451345      4.132999
  Br      1.299409     -1.985636      4.054013
  N      -2.676556     -3.105995      2.380964
  C      -6.631241     -5.963021      3.860169
  C      -7.486355     -6.823049      4.587501
  C      -8.842986     -6.525501      4.640887
  C      -9.327693     -5.390178      3.995877
  C      -8.399768     -4.573963      3.330500
  C      -8.919421     -3.318242      2.695664
  O     -10.092732     -3.018880      2.738076
  C      -7.913454     -2.350705      1.967452
  O      -6.784569     -2.567041      1.663351
  Br     -8.781650     -0.624349      1.554334
  N      -7.094042     -4.855563      3.257617
  C      -2.247967     -4.737515      5.924734
  C      -1.019865     -4.343948      6.501375
  C      -1.010492     -3.878260      7.811444
  C      -2.204214     -3.817638      8.532151
  C      -3.359858     -4.249929      7.880378
  C      -4.698814     -4.223325      8.516374
  O      -4.988732     -3.777415      9.604626
  C      -5.810570     -4.812462      7.612285
  O      -6.574173     -4.230661      6.915159
  Br     -5.939948     -6.782040      7.970719
  N      -3.387884     -4.706671      6.620706
  H      -2.999049     -3.243796     -0.993699
  H      -1.474729     -1.279673     -0.795422
  H      -0.766769     -0.480260      1.465934
  H      -7.096620     -7.674622      5.140692
  H      -9.517990     -7.170553      5.204877
  H     -10.382691     -5.122197      4.006509
  H      -0.102832     -4.338938      5.914222
  H      -0.074554     -3.540799      8.256305
  H      -2.256246     -3.447915      9.554800
  N      -4.862376     -3.499488      4.173648
  H      -5.550198     -2.905205      4.645329
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.417712174363
  N      -3.986922     -4.544509      1.316346
  C      -3.836318     -5.718210      0.461900
  C      -2.663798     -6.532297      1.015107
  N      -2.901276     -6.764767      2.462009
  C      -3.888903     -7.850778      2.661444
  C      -4.734188     -7.542228      3.883278
  N      -5.247276     -6.178391      3.729156
  Mo     -3.922190     -4.707624      3.407302
  N      -2.381816     -5.141178      4.593125
  C      -1.214362     -5.705271      3.898166
  C      -1.658406     -7.005364      3.238215
  H      -0.402485     -5.912216      4.608413
  H      -0.825574     -4.990764      3.153257
  H      -1.884544     -7.736060      4.026701
  H      -0.871154     -7.428869      2.595135
  H      -5.550925     -8.273681      3.944388
  H      -4.142561     -7.614294      4.811313
  H      -4.544699     -7.892240      1.783061
  H      -3.384329     -8.826538      2.754013
  H      -3.643037     -5.425056     -0.581732
  H      -4.773924     -6.290784      0.467168
  H      -1.739670     -5.943286      0.913136
  H      -2.519103     -7.488654      0.483840
  C      -3.102116     -3.517883      1.149821
  C      -2.637846     -2.900371     -0.036793
  C      -1.784885     -1.818396      0.084127
  C      -1.380591     -1.369800      1.353563
  C      -1.855922     -2.036809      2.476534
  C      -1.494212     -1.593702      3.845657
  O      -2.101490     -1.868492      4.862353
  C      -0.228967     -0.736970      3.990953
  O      -0.134190      0.432615      4.141375
  Br      1.326271     -2.000829      4.058143
  N      -2.670801     -3.104638      2.363591
  C      -6.619625     -5.964798      3.864736
  C      -7.459624     -6.834006      4.599902
  C      -8.814815     -6.545126      4.677692
  C      -9.314149     -5.409271      4.043607
  C      -8.403696     -4.586910      3.364489
  C      -8.949046     -3.343860      2.725196
  O     -10.132399     -3.085524      2.732950
  C      -7.956424     -2.339062      2.034163
  O      -6.823138     -2.529943      1.728793
  Br     -8.849823     -0.616746      1.664327
  N      -7.096190     -4.858742      3.270212
  C      -2.264231     -4.736200      5.922426
  C      -1.039257     -4.362775      6.518549
  C      -1.037767     -3.905369      7.830322
  C      -2.238138     -3.824493      8.536156
  C      -3.393868     -4.233107      7.866845
  C      -4.739550     -4.177992      8.487927
  O      -5.034067     -3.699978      9.561676
  C      -5.850763     -4.779097      7.595111
  O      -6.608461     -4.215041      6.876650
  Br     -5.988979     -6.734831      8.012593
  N      -3.414544     -4.685121      6.606363
  H      -2.974014     -3.250887     -1.010691
  H      -1.430973     -1.303513     -0.807724
  H      -0.717854     -0.510933      1.456400
  H      -7.058107     -7.686675      5.142606
  H      -9.476142     -7.194490      5.252410
  H     -10.370331     -5.146397      4.069613
  H      -0.111533     -4.372270      5.948829
  H      -0.100729     -3.591545      8.290477
  H      -2.294673     -3.456936      9.560708
  N      -4.863657     -3.486083      4.155744
  H      -5.560993     -2.881465      4.598410
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.417900812110
  N      -3.981043     -4.538103      1.305693
  C      -3.822940     -5.711483      0.451462
  C      -2.650435     -6.522609      1.008492
  N      -2.894729     -6.756733      2.455608
  C      -3.882187     -7.846878      2.645470
  C      -4.738489     -7.546487      3.861548
  N      -5.252728     -6.181597      3.710382
  Mo     -3.916847     -4.718026      3.397825
  N      -2.381224     -5.146382      4.588645
  C      -1.209032     -5.710447      3.904299
  C      -1.653249     -7.004399      3.234071
  H      -0.408383     -5.926512      4.624706
  H      -0.804901     -4.994485      3.168663
  H      -1.883627     -7.738871      4.017617
  H      -0.866651     -7.424997      2.589091
  H      -5.555209     -8.278993      3.907814
  H      -4.156146     -7.624571      4.794946
  H      -4.533306     -7.888864      1.764267
  H      -3.375293     -8.820403      2.737512
  H      -3.625967     -5.418173     -0.591977
  H      -4.760780     -6.284472      0.452346
  H      -1.727679     -5.928557      0.911747
  H      -2.498086     -7.478796      0.478985
  C      -3.090666     -3.515728      1.144313
  C      -2.628897     -2.899094     -0.043953
  C      -1.761003     -1.827667      0.075844
  C      -1.348480     -1.384825      1.346013
  C      -1.832499     -2.044691      2.471052
  C      -1.484234     -1.595433      3.841654
  O      -2.112078     -1.860968      4.848212
  C      -0.210567     -0.752481      4.005875
  O      -0.100281      0.413815      4.166872
  Br      1.329569     -2.033068      4.095430
  N      -2.656119     -3.105292      2.358221
  C      -6.623770     -5.968951      3.865222
  C      -7.455027     -6.830137      4.619911
  C      -8.809179     -6.541964      4.718645
  C      -9.320040     -5.411776      4.084240
  C      -8.420905     -4.596348      3.385552
  C      -8.971592     -3.357993      2.741293
  O     -10.157251     -3.109689      2.737617
  C      -7.978574     -2.341321      2.066118
  O      -6.845575     -2.524500      1.756061
  Br     -8.873971     -0.610902      1.728737
  N      -7.113828     -4.866315      3.273452
  C      -2.272148     -4.733899      5.915641
  C      -1.051958     -4.340878      6.509570
  C      -1.055433     -3.880196      7.820160
  C      -2.256988     -3.808644      8.524099
  C      -3.408947     -4.229044      7.853605
  C      -4.755716     -4.177487      8.474719
  O      -5.050559     -3.704829      9.550459
  C      -5.868043     -4.774945      7.581522
  O      -6.615515     -4.203524      6.858671
  Br     -6.029644     -6.725694      8.003896
  N      -3.424754     -4.691754      6.596693
  H      -2.974745     -3.244631     -1.017200
  H      -1.403352     -1.314516     -0.817578
  H      -0.674413     -0.534681      1.446916
  H      -7.046642     -7.679963      5.162937
  H      -9.459457     -7.187203      5.309943
  H     -10.375790     -5.148538      4.125956
  H      -0.122892     -4.342515      5.941272
  H      -0.121906     -3.554830      8.280985
  H      -2.317901     -3.440444      9.546930
  N      -4.866049     -3.496236      4.133201
  H      -5.573012     -2.906910      4.583541
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.418047829144
  N      -3.973670     -4.533214      1.296535
  C      -3.821186     -5.706064      0.441341
  C      -2.651336     -6.520746      0.996760
  N      -2.894729     -6.755022      2.444975
  C      -3.880547     -7.846889      2.634127
  C      -4.738006     -7.545246      3.849210
  N      -5.253208     -6.180670      3.699400
  Mo     -3.915894     -4.719823      3.386903
  N      -2.389768     -5.143360      4.589627
  C      -1.215076     -5.705509      3.904965
  C      -1.654307     -6.997934      3.228045
  H      -0.415800     -5.923550      4.626195
  H      -0.808515     -4.987370      3.172996
  H      -1.883688     -7.735090      4.008410
  H      -0.862234     -7.412484      2.586323
  H      -5.554389     -8.278052      3.895649
  H      -4.155338     -7.622023      4.782942
  H      -4.531002     -7.889935      1.752012
  H      -3.372969     -8.820087      2.726332
  H      -3.623413     -5.414508     -0.601777
  H      -4.760885     -6.274219      0.442760
  H      -1.727701     -5.929061      0.899610
  H      -2.502641     -7.476699      0.465894
  C      -3.078142     -3.515192      1.139624
  C      -2.613265     -2.899373     -0.047180
  C      -1.731899     -1.838281      0.074996
  C      -1.317688     -1.400773      1.347512
  C      -1.814911     -2.053832      2.472488
  C      -1.481314     -1.598507      3.845136
  O      -2.123027     -1.852287      4.845533
  C      -0.207293     -0.761027      4.020523
  O      -0.092116      0.402209      4.201749
  Br      1.333918     -2.040366      4.080686
  N      -2.646338     -3.107965      2.356158
  C      -6.625226     -5.969912      3.863906
  C      -7.445927     -6.834355      4.624166
  C      -8.801541     -6.550757      4.732627
  C      -9.322074     -5.423949      4.100201
  C      -8.431725     -4.607467      3.391215
  C      -8.990940     -3.375014      2.744260
  O     -10.180143     -3.142497      2.725454
  C      -8.003010     -2.342102      2.086114
  O      -6.868208     -2.509208      1.770360
  Br     -8.915131     -0.612669      1.785038
  N      -7.124481     -4.873352      3.269387
  C      -2.281278     -4.725623      5.916940
  C      -1.057263     -4.346146      6.510101
  C      -1.058503     -3.889034      7.823923
  C      -2.260843     -3.803159      8.526595
  C      -3.415838     -4.207724      7.853114
  C      -4.762201     -4.145410      8.472415
  O      -5.055092     -3.661746      9.543704
  C      -5.875935     -4.752186      7.587656
  O      -6.629578     -4.188874      6.865835
  Br     -6.023275     -6.705250      8.023621
  N      -3.434058     -4.674500      6.598194
  H      -2.963919     -3.239340     -1.021720
  H      -1.366176     -1.327659     -0.818648
  H      -0.633270     -0.558998      1.449538
  H      -7.029318     -7.682002      5.164620
  H      -9.445408     -7.197927      5.328805
  H     -10.378307     -5.164390      4.150430
  H      -0.126467     -4.357733      5.944254
  H      -0.122879     -3.576820      8.288342
  H      -2.318702     -3.436577      9.550750
  N      -4.873550     -3.500795      4.120754
  H      -5.591122     -2.911394      4.553121
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.418190006552
  N      -3.969916     -4.527584      1.286855
  C      -3.818649     -5.702484      0.433881
  C      -2.647517     -6.513887      0.989175
  N      -2.891042     -6.749584      2.437627
  C      -3.874769     -7.842461      2.625641
  C      -4.731444     -7.540771      3.842105
  N      -5.246873     -6.176086      3.696570
  Mo     -3.912462     -4.715387      3.377457
  N      -2.388957     -5.137700      4.586370
  C      -1.212677     -5.702517      3.907717
  C      -1.651600     -6.991936      3.223933
  H      -0.417974     -5.925821      4.632460
  H      -0.799259     -4.984936      3.179480
  H      -1.882371     -7.731215      4.001466
  H      -0.854577     -7.404123      2.586119
  H      -5.547502     -8.273658      3.890481
  H      -4.145451     -7.617915      4.774170
  H      -4.524925     -7.884477      1.742231
  H      -3.366111     -8.816141      2.715939
  H      -3.621277     -5.414511     -0.609767
  H      -4.757250     -6.270905      0.437989
  H      -1.726708     -5.918574      0.893559
  H      -2.495352     -7.467967      0.456003
  C      -3.069155     -3.513608      1.130958
  C      -2.607556     -2.894332     -0.054023
  C      -1.717481     -1.840574      0.069109
  C      -1.293207     -1.411103      1.340949
  C      -1.792628     -2.063132      2.464964
  C      -1.455297     -1.612909      3.836584
  O      -2.096915     -1.865472      4.837498
  C      -0.176396     -0.781592      4.013667
  O      -0.050944      0.382599      4.183150
  Br      1.360374     -2.066024      4.095028
  N      -2.632487     -3.111316      2.347637
  C      -6.618485     -5.970628      3.871461
  C      -7.427069     -6.842875      4.634081
  C      -8.784132     -6.567198      4.754270
  C      -9.315153     -5.442350      4.129011
  C      -8.433932     -4.619402      3.414225
  C      -9.011598     -3.395601      2.768747
  O     -10.205757     -3.190740      2.732513
  C      -8.038072     -2.339757      2.129933
  O      -6.903785     -2.489524      1.805707
  Br     -8.969869     -0.613638      1.870862
  N      -7.126127     -4.878718      3.279104
  C      -2.290503     -4.718345      5.913158
  C      -1.068103     -4.354230      6.519459
  C      -1.078053     -3.902937      7.837014
  C      -2.287302     -3.806359      8.525823
  C      -3.438138     -4.192086      7.836816
  C      -4.787672     -4.117435      8.448033
  O      -5.083445     -3.632382      9.518585
  C      -5.904484     -4.711967      7.558185
  O      -6.647459     -4.141689      6.830313
  Br     -6.082207     -6.662279      7.996226
  N      -3.448447     -4.654682      6.580066
  H      -2.969677     -3.223923     -1.027398
  H      -1.355508     -1.327350     -0.822846
  H      -0.600325     -0.575749      1.443786
  H      -6.999741     -7.689251      5.168023
  H      -9.421117     -7.220477      5.351497
  H     -10.372431     -5.188638      4.187355
  H      -0.131679     -4.376797      5.964339
  H      -0.145127     -3.604141      8.315947
  H      -2.351800     -3.445096      9.551903
  N      -4.866129     -3.488050      4.102099
  H      -5.590085     -2.905125      4.530253
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.418804139825
  N      -3.968983     -4.522280      1.278812
  C      -3.815286     -5.697779      0.427311
  C      -2.644009     -6.508992      0.984134
  N      -2.888177     -6.746464      2.432576
  C      -3.869021     -7.842085      2.620073
  C      -4.727564     -7.542539      3.835381
  N      -5.246150     -6.179147      3.688976
  Mo     -3.913430     -4.718251      3.367535
  N      -2.392082     -5.134209      4.582433
  C      -1.213034     -5.697574      3.908301
  C      -1.649227     -6.985582      3.220313
  H      -0.421411     -5.923270      4.635478
  H      -0.796456     -4.978693      3.183064
  H      -1.879192     -7.727504      3.995918
  H      -0.848068     -7.394003      2.584708
  H      -5.541256     -8.277788      3.884253
  H      -4.141031     -7.617699      4.767275
  H      -4.516765     -7.884672      1.735174
  H      -3.357151     -8.813961      2.710461
  H      -3.615690     -5.411032     -0.616532
  H      -4.753321     -6.267658      0.430588
  H      -1.722879     -5.914717      0.889933
  H      -2.492169     -7.462193      0.449648
  C      -3.065729     -3.508735      1.125874
  C      -2.602300     -2.887770     -0.057237
  C      -1.708476     -1.838019      0.068513
  C      -1.283224     -1.413205      1.340936
  C      -1.784704     -2.066223      2.463006
  C      -1.446779     -1.619408      3.835182
  O      -2.092159     -1.864996      4.835803
  C      -0.155866     -0.806879      4.013095
  O      -0.011080      0.357410      4.168520
  Br      1.361107     -2.115108      4.104221
  N      -2.627087     -3.112226      2.343562
  C      -6.617468     -5.975026      3.871472
  C      -7.421053     -6.849494      4.637101
  C      -8.776718     -6.571211      4.769836
  C      -9.310584     -5.443433      4.152663
  C      -8.433777     -4.622410      3.428994
  C      -9.013524     -3.398277      2.787380
  O     -10.206709     -3.184393      2.766625
  C      -8.040889     -2.361192      2.121936
  O      -6.957339     -2.558531      1.674992
  Br     -8.883996     -0.571446      2.044604
  N      -7.127805     -4.883207      3.283075
  C      -2.300632     -4.708026      5.907317
  C      -1.080539     -4.345021      6.520927
  C      -1.098746     -3.887853      7.836369
  C      -2.313401     -3.785016      8.515505
  C      -3.460466     -4.172661      7.821455
  C      -4.811105     -4.099669      8.430226
  O      -5.107987     -3.621985      9.504113
  C      -5.921651     -4.726451      7.554651
  O      -6.689440     -4.178188      6.835913
  Br     -6.077846     -6.666439      8.041974
  N      -3.463709     -4.638996      6.565600
  H      -2.966763     -3.211923     -1.031312
  H      -1.344233     -1.324042     -0.821685
  H      -0.587737     -0.580445      1.445834
  H      -6.989591     -7.696676      5.165795
  H      -9.410183     -7.224663      5.370780
  H     -10.366615     -5.187395      4.220716
  H      -0.141186     -4.370073      5.970841
  H      -0.168775     -3.588684      8.321428
  H      -2.383873     -3.421463      9.540176
  N      -4.868655     -3.488645      4.085875
  H      -5.598124     -2.911338      4.513066
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.419628407801
  N      -3.973478     -4.518517      1.276460
  C      -3.816566     -5.694441      0.426930
  C      -2.645270     -6.507812      0.985012
  N      -2.888241     -6.747081      2.433017
  C      -3.865545     -7.845316      2.624531
  C      -4.724394     -7.546691      3.838655
  N      -5.248494     -6.186171      3.686647
  Mo     -3.920775     -4.721760      3.361405
  N      -2.396536     -5.129586      4.577742
  C      -1.215745     -5.688617      3.904119
  C      -1.648358     -6.978670      3.218678
  H      -0.422442     -5.911738      4.629765
  H      -0.803556     -4.968164      3.177560
  H      -1.873882     -7.721888      3.995567
  H      -0.843541     -7.383842      2.584469
  H      -5.533882     -8.285924      3.892388
  H      -4.135940     -7.616115      4.769402
  H      -4.510498     -7.889896      1.738777
  H      -3.348980     -8.814035      2.717031
  H      -3.614263     -5.408078     -0.617396
  H      -4.753963     -6.267547      0.429127
  H      -1.721512     -5.918958      0.890815
  H      -2.498199     -7.460434      0.448785
  C      -3.071336     -3.501158      1.125580
  C      -2.602770     -2.879152     -0.055226
  C      -1.712798     -1.828266      0.074317
  C      -1.294064     -1.404266      1.347277
  C      -1.794234     -2.061692      2.465992
  C      -1.451810     -1.619442      3.838764
  O      -2.095262     -1.857903      4.843170
  C      -0.148021     -0.826331      4.007110
  O       0.014457      0.338956      4.142309
  Br      1.344997     -2.163701      4.099147
  N      -2.633183     -3.109820      2.344430
  C      -6.619474     -5.980501      3.870647
  C      -7.425811     -6.855340      4.635001
  C      -8.778066     -6.565884      4.776188
  C      -9.305390     -5.429508      4.168410
  C      -8.425914     -4.615193      3.438118
  C      -8.993416     -3.382607      2.803566
  O     -10.179551     -3.130995      2.819124
  C      -8.012418     -2.400308      2.078898
  O      -7.018749     -2.676052      1.489937
  Br     -8.678293     -0.536248      2.175307
  N      -7.123842     -4.885249      3.285908
  C      -2.308310     -4.697504      5.900496
  C      -1.090440     -4.329178      6.519911
  C      -1.116196     -3.863519      7.830711
  C      -2.335608     -3.760754      8.503100
  C      -3.479210     -4.161310      7.809720
  C      -4.828975     -4.104880      8.421438
  O      -5.125582     -3.644605      9.503389
  C      -5.928420     -4.769440      7.559374
  O      -6.730927     -4.249389      6.858352
  Br     -6.028622     -6.704614      8.074514
  N      -3.476387     -4.630305      6.554033
  H      -2.962014     -3.201395     -1.031267
  H      -1.344716     -1.313763     -0.813315
  H      -0.602959     -0.569018      1.455453
  H      -6.996464     -7.705730      5.158863
  H      -9.413744     -7.216135      5.378552
  H     -10.358378     -5.164260      4.243777
  H      -0.150424     -4.350204      5.970250
  H      -0.188901     -3.557191      8.317490
  H      -2.411723     -3.394291      9.526005
  N      -4.876525     -3.492292      4.078552
  H      -5.606236     -2.915801      4.508679
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.420485479182
  N      -3.978444     -4.516513      1.272856
  C      -3.817075     -5.692871      0.425772
  C      -2.645666     -6.508673      0.984895
  N      -2.888271     -6.750885      2.431544
  C      -3.861391     -7.852488      2.626946
  C      -4.720426     -7.556751      3.840075
  N      -5.252594     -6.200354      3.681956
  Mo     -3.932481     -4.729262      3.352049
  N      -2.403685     -5.126710      4.569860
  C      -1.220621     -5.679218      3.896338
  C      -1.647709     -6.972604      3.214866
  H      -0.424588     -5.898274      4.619855
  H      -0.814750     -4.956637      3.167988
  H      -1.867124     -7.717216      3.993538
  H      -0.838286     -7.373353      2.582525
  H      -5.524270     -8.301553      3.899143
  H      -4.129899     -7.619989      4.769553
  H      -4.502830     -7.898760      1.739809
  H      -3.338616     -8.817153      2.721440
  H      -3.611516     -5.406845     -0.618990
  H      -4.753064     -6.270688      0.426711
  H      -1.718420     -5.926544      0.891582
  H      -2.504569     -7.460208      0.445683
  C      -3.077206     -3.494204      1.125250
  C      -2.600642     -2.872071     -0.052574
  C      -1.715804     -1.819386      0.082093
  C      -1.307748     -1.395030      1.356072
  C      -1.808317     -2.056771      2.470559
  C      -1.464629     -1.615419      3.844177
  O      -2.107192     -1.843629      4.852317
  C      -0.154173     -0.831016      3.998049
  O       0.013850      0.336054      4.117231
  Br      1.321780     -2.188414      4.101990
  N      -2.642884     -3.107601      2.346102
  C      -6.623018     -5.992895      3.868205
  C      -7.434123     -6.868116      4.629934
  C      -8.781041     -6.562303      4.783391
  C      -9.298424     -5.412684      4.190470
  C      -8.415162     -4.607967      3.452300
  C      -8.959204     -3.360590      2.829552
  O     -10.128180     -3.044517      2.899215
  C      -7.962537     -2.446547      2.052775
  O      -7.092545     -2.801402      1.328211
  Br     -8.388360     -0.525088      2.305004
  N      -7.119351     -4.892848      3.288392
  C      -2.318620     -4.689205      5.890057
  C      -1.103235     -4.314648      6.515873
  C      -1.136207     -3.838872      7.820367
  C      -2.360297     -3.736698      8.485984
  C      -3.500595     -4.152688      7.794956
  C      -4.848154     -4.113397      8.411919
  O      -5.143977     -3.656176      9.495844
  C      -5.938893     -4.805826      7.560549
  O      -6.765676     -4.311055      6.870276
  Br     -6.002305     -6.731902      8.110142
  N      -3.492665     -4.625421      6.539500
  H      -2.951602     -3.192587     -1.031584
  H      -1.341642     -1.304773     -0.802271
  H      -0.623149     -0.555788      1.468633
  H      -7.008742     -7.725138      5.144626
  H      -9.419939     -7.208515      5.386947
  H     -10.346477     -5.132805      4.277906
  H      -0.163397     -4.332206      5.965159
  H      -0.211395     -3.524155      8.307390
  H      -2.442479     -3.365523      9.506368
  N      -4.890250     -3.501441      4.068466
  H      -5.618868     -2.922716      4.499717
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.421359521570
  N      -3.983952     -4.510496      1.270827
  C      -3.817611     -5.686529      0.424550
  C      -2.646652     -6.505165      0.983986
  N      -2.890386     -6.751688      2.428844
  C      -3.860144     -7.856896      2.625364
  C      -4.718987     -7.566828      3.838888
  N      -5.259282     -6.214280      3.677891
  Mo     -3.946407     -4.735646      3.343827
  N      -2.412773     -5.124368      4.562630
  C      -1.227492     -5.670878      3.890215
  C      -1.649688     -6.966612      3.210610
  H      -0.430193     -5.887704      4.612992
  H      -0.825289     -4.946143      3.161752
  H      -1.864290     -7.712878      3.989980
  H      -0.836961     -7.363404      2.579383
  H      -5.517615     -8.317109      3.900689
  H      -4.126881     -7.626938      4.767327
  H      -4.499265     -7.903352      1.737204
  H      -3.331674     -8.818062      2.719691
  H      -3.608853     -5.399638     -0.620087
  H      -4.752112     -6.268425      0.423254
  H      -1.715988     -5.928327      0.893001
  H      -2.510234     -7.455126      0.440825
  C      -3.082369     -3.484431      1.127790
  C      -2.599284     -2.861947     -0.047192
  C      -1.718310     -1.807639      0.092607
  C      -1.319061     -1.383979      1.368085
  C      -1.820816     -2.049843      2.478690
  C      -1.478232     -1.608118      3.853589
  O      -2.118270     -1.834987      4.863761
  C      -0.161631     -0.831243      3.998343
  O       0.011385      0.337353      4.095434
  Br      1.303390     -2.203750      4.075518
  N      -2.652314     -3.102329      2.350767
  C      -6.628648     -6.006033      3.868940
  C      -7.444437     -6.880842      4.628671
  C      -8.785269     -6.558479      4.797232
  C      -9.293478     -5.395218      4.221170
  C      -8.408230     -4.600838      3.474653
  C      -8.923150     -3.337401      2.864257
  O     -10.071685     -2.960999      2.968588
  C      -7.916931     -2.512371      2.015969
  O      -7.177215     -2.947216      1.197210
  Br     -8.029721     -0.566382      2.396468
  N      -7.119222     -4.901461      3.294828
  C      -2.331678     -4.682813      5.880195
  C      -1.119381     -4.302652      6.512204
  C      -1.158158     -3.817790      7.810670
  C      -2.385894     -3.715875      8.469876
  C      -3.523279     -4.143870      7.780066
  C      -4.869242     -4.112528      8.400491
  O      -5.160880     -3.662123      9.488617
  C      -5.953167     -4.831421      7.563021
  O      -6.793585     -4.364451      6.870332
  Br     -5.961294     -6.755140      8.121204
  N      -3.511420     -4.621287      6.525409
  H      -2.943136     -3.180471     -1.029033
  H      -1.338963     -1.292262     -0.788672
  H      -0.639901     -0.541326      1.484947
  H      -7.023445     -7.746467      5.131686
  H      -9.426161     -7.201209      5.402421
  H     -10.335854     -5.099605      4.324026
  H      -0.179843     -4.319467      5.960682
  H      -0.235397     -3.496319      8.297675
  H      -2.474030     -3.339000      9.487336
  N      -4.906193     -3.509285      4.058476
  H      -5.632636     -2.927519      4.490885
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.422736047130
  N      -3.986608     -4.502836      1.271412
  C      -3.818864     -5.677010      0.422194
  C      -2.650445     -6.500910      0.978060
  N      -2.894305     -6.753451      2.421475
  C      -3.861256     -7.862573      2.618096
  C      -4.716486     -7.579089      3.836233
  N      -5.264742     -6.230215      3.677320
  Mo     -3.959652     -4.743138      3.336728
  N      -2.420097     -5.125643      4.555106
  C      -1.233675     -5.666975      3.881752
  C      -1.652808     -6.964259      3.202116
  H      -0.434682     -5.882652      4.603475
  H      -0.834303     -4.940406      3.153807
  H      -1.862823     -7.711678      3.981207
  H      -0.838771     -7.357925      2.570977
  H      -5.511022     -8.334023      3.901034
  H      -4.120764     -7.638452      4.762645
  H      -4.501960     -7.907588      1.730361
  H      -3.327833     -8.821649      2.708800
  H      -3.608593     -5.387567     -0.621093
  H      -4.752215     -6.259740      0.418726
  H      -1.716368     -5.928747      0.889591
  H      -2.519814     -7.448376      0.428418
  C      -3.083895     -3.474443      1.133805
  C      -2.599413     -2.850405     -0.038800
  C      -1.720283     -1.794150      0.104931
  C      -1.325485     -1.372356      1.382680
  C      -1.828394     -2.042402      2.490852
  C      -1.490911     -1.599040      3.868172
  O      -2.132746     -1.826590      4.875889
  C      -0.172783     -0.821558      4.011155
  O      -0.003558      0.346851      4.109026
  Br      1.286685     -2.198881      4.107455
  N      -2.657719     -3.096271      2.359024
  C      -6.632701     -6.023201      3.875409
  C      -7.451772     -6.897653      4.632328
  C      -8.787213     -6.560525      4.816613
  C      -9.288983     -5.384542      4.258573
  C      -8.404196     -4.600258      3.504265
  C      -8.883536     -3.321824      2.902930
  O     -10.002364     -2.874110      3.044242
  C      -7.868901     -2.593985      1.987833
  O      -7.313622     -3.085149      1.061083
  Br     -7.710771     -0.657941      2.402813
  N      -7.121625     -4.916244      3.305979
  C      -2.340442     -4.681438      5.869904
  C      -1.130093     -4.300597      6.504698
  C      -1.169264     -3.810702      7.800182
  C      -2.397691     -3.706746      8.456336
  C      -3.534058     -4.136555      7.766420
  C      -4.878630     -4.100323      8.389212
  O      -5.163215     -3.651831      9.479888
  C      -5.968142     -4.812038      7.554177
  O      -6.810713     -4.345340      6.864051
  Br     -5.965097     -6.740719      8.099255
  N      -3.522718     -4.618527      6.513061
  H      -2.939420     -3.166936     -1.022937
  H      -1.338518     -1.276726     -0.774336
  H      -0.649942     -0.526928      1.502706
  H      -7.034630     -7.773423      5.121635
  H      -9.429073     -7.201993      5.421956
  H     -10.325751     -5.074524      4.378641
  H      -0.192184     -4.322371      5.950850
  H      -0.246754     -3.488279      8.286044
  H      -2.489182     -3.324914      9.471811
  N      -4.920343     -3.517425      4.050568
  H      -5.641635     -2.929608      4.482713
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.424380859167
  N      -3.985702     -4.499398      1.271830
  C      -3.817628     -5.669513      0.412208
  C      -2.656979     -6.498875      0.962111
  N      -2.902401     -6.757966      2.405393
  C      -3.867189     -7.873069      2.599035
  C      -4.714988     -7.597470      3.830124
  N      -5.271561     -6.252600      3.681234
  Mo     -3.975094     -4.754580      3.329499
  N      -2.428067     -5.134354      4.545023
  C      -1.241083     -5.673281      3.871212
  C      -1.658464     -6.972499      3.188414
  H      -0.442065     -5.887327      4.595282
  H      -0.839524     -4.947400      3.145093
  H      -1.866762     -7.717624      3.966142
  H      -0.850959     -7.367836      2.553381
  H      -5.508320     -8.355518      3.895193
  H      -4.114503     -7.660104      4.754505
  H      -4.519721     -7.918675      1.716113
  H      -3.331126     -8.833352      2.681731
  H      -3.608242     -5.373415     -0.626308
  H      -4.750602     -6.245343      0.403410
  H      -1.722382     -5.922900      0.877867
  H      -2.525466     -7.443576      0.405234
  C      -3.082943     -3.472456      1.140165
  C      -2.610192     -2.849443     -0.034424
  C      -1.729608     -1.787398      0.106539
  C      -1.328665     -1.364041      1.387528
  C      -1.831225     -2.035773      2.499854
  C      -1.505342     -1.587083      3.880827
  O      -2.164481     -1.819544      4.871216
  C      -0.206442     -0.773741      4.046249
  O      -0.073415      0.392982      4.173364
  Br      1.285419     -2.103866      4.211820
  N      -2.660249     -3.090542      2.366106
  C      -6.636554     -6.055219      3.889236
  C      -7.455171     -6.928009      4.643001
  C      -8.789420     -6.587658      4.839829
  C      -9.296952     -5.405300      4.297243
  C      -8.419530     -4.627491      3.541840
  C      -8.845763     -3.337771      2.936671
  O      -9.915761     -2.792256      3.104807
  C      -7.774871     -2.686184      2.027540
  O      -7.310675     -3.201392      1.058984
  Br     -7.350441     -0.823330      2.551190
  N      -7.138341     -4.950857      3.323111
  C      -2.348660     -4.689747      5.856635
  C      -1.142217     -4.310510      6.486330
  C      -1.172772     -3.822405      7.785913
  C      -2.394882     -3.715125      8.445634
  C      -3.529984     -4.131804      7.749631
  C      -4.878040     -4.067398      8.364023
  O      -5.163753     -3.586830      9.439526
  C      -5.993308     -4.685424      7.492893
  O      -6.783986     -4.149361      6.790413
  Br     -6.114572     -6.631195      7.980696
  N      -3.524697     -4.619354      6.500780
  H      -2.953510     -3.171193     -1.017634
  H      -1.354097     -1.267881     -0.776018
  H      -0.652938     -0.516155      1.505093
  H      -7.039685     -7.814560      5.119956
  H      -9.426832     -7.234210      5.443591
  H     -10.331353     -5.089350      4.434137
  H      -0.207014     -4.345226      5.930385
  H      -0.248295     -3.507165      8.268329
  H      -2.487062     -3.329032      9.461042
  N      -4.937647     -3.527782      4.039575
  H      -5.645013     -2.922769      4.464180
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.426055207407
  N      -3.977701     -4.496708      1.275091
  C      -3.816745     -5.664179      0.410047
  C      -2.659296     -6.494923      0.958993
  N      -2.904581     -6.753135      2.404251
  C      -3.867433     -7.869844      2.593032
  C      -4.714288     -7.595961      3.827039
  N      -5.267573     -6.249560      3.684507
  Mo     -3.968338     -4.755805      3.333456
  N      -2.425085     -5.137747      4.549849
  C      -1.238545     -5.679632      3.877371
  C      -1.660119     -6.974591      3.189842
  H      -0.442705     -5.896470      4.603688
  H      -0.831976     -4.955122      3.152711
  H      -1.873615     -7.719022      3.966027
  H      -0.855564     -7.373121      2.553371
  H      -5.509169     -8.351999      3.889358
  H      -4.112833     -7.661013      4.750590
  H      -4.524008     -7.913110      1.712808
  H      -3.333380     -8.831722      2.670049
  H      -3.608738     -5.365687     -0.627547
  H      -4.753970     -6.232593      0.400356
  H      -1.726232     -5.916537      0.874634
  H      -2.526250     -7.439899      0.403619
  C      -3.073719     -3.473855      1.145158
  C      -2.607878     -2.849134     -0.030392
  C      -1.725286     -1.786993      0.108799
  C      -1.318779     -1.363746      1.389929
  C      -1.819844     -2.034994      2.504465
  C      -1.499341     -1.589658      3.885850
  O      -2.165060     -1.832307      4.869180
  C      -0.202160     -0.776277      4.073064
  O      -0.060602      0.390629      4.188300
  Br      1.306255     -2.090038      4.194306
  N      -2.647934     -3.090470      2.371035
  C      -6.632436     -6.052841      3.894351
  C      -7.449710     -6.923488      4.649057
  C      -8.786564     -6.589310      4.845125
  C      -9.300255     -5.412393      4.299831
  C      -8.426368     -4.631994      3.544363
  C      -8.857575     -3.340342      2.943312
  O      -9.914883     -2.783556      3.147924
  C      -7.824134     -2.701512      1.971830
  O      -7.508353     -3.152418      0.915341
  Br     -7.230727     -0.917261      2.589041
  N      -7.140771     -4.949522      3.328988
  C      -2.347527     -4.688411      5.861688
  C      -1.141378     -4.309282      6.488408
  C      -1.174104     -3.817037      7.790673
  C      -2.396722     -3.704816      8.448853
  C      -3.529002     -4.121122      7.749146
  C      -4.882713     -4.051428      8.352548
  O      -5.181883     -3.566429      9.422302
  C      -5.986069     -4.699999      7.487529
  O      -6.772663     -4.180527      6.768229
  Br     -6.108506     -6.636193      8.020053
  N      -3.520509     -4.612268      6.503500
  H      -2.956457     -3.172611     -1.011255
  H      -1.354272     -1.266402     -0.775268
  H      -0.640447     -0.517355      1.505271
  H      -7.034559     -7.809600      5.127382
  H      -9.421614     -7.238661      5.448547
  H     -10.336096     -5.102250      4.438127
  H      -0.203130     -4.346836      5.938001
  H      -0.250463     -3.501285      8.275812
  H      -2.490131     -3.316901      9.462770
  N      -4.926996     -3.522956      4.039506
  H      -5.630261     -2.915293      4.467711
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.426924564601
  N      -3.978089     -4.493880      1.270864
  C      -3.824185     -5.660447      0.403866
  C      -2.666537     -6.494223      0.952228
  N      -2.911157     -6.751861      2.396916
  C      -3.872141     -7.867418      2.583751
  C      -4.714399     -7.597110      3.819947
  N      -5.267073     -6.249422      3.683841
  Mo     -3.972863     -4.753618      3.328890
  N      -2.431814     -5.136156      4.546228
  C      -1.247273     -5.678882      3.870362
  C      -1.667347     -6.972946      3.182362
  H      -0.450255     -5.895873      4.594155
  H      -0.841796     -4.953471      3.145040
  H      -1.882441     -7.718619      3.958850
  H      -0.862296     -7.370871      2.544689
  H      -5.508605     -8.352810      3.882694
  H      -4.109153     -7.664782      4.739957
  H      -4.531526     -7.905810      1.707517
  H      -3.340618     -8.830160      2.654425
  H      -3.617770     -5.360433     -0.634960
  H      -4.766309     -6.225026      0.395169
  H      -1.733671     -5.917988      0.867061
  H      -2.535017     -7.439183      0.398478
  C      -3.072688     -3.472559      1.143120
  C      -2.600377     -2.846312     -0.030493
  C      -1.718591     -1.786830      0.113024
  C      -1.319711     -1.364206      1.393747
  C      -1.827042     -2.033291      2.505022
  C      -1.515900     -1.585851      3.886563
  O      -2.183295     -1.832496      4.870398
  C      -0.221789     -0.774983      4.078889
  O      -0.085849      0.390095      4.234986
  Br      1.277668     -2.091107      4.259382
  N      -2.652687     -3.088674      2.369951
  C      -6.630734     -6.052819      3.898198
  C      -7.447227     -6.924484      4.654850
  C      -8.783759     -6.592684      4.853006
  C      -9.298056     -5.415630      4.308804
  C      -8.423271     -4.633510      3.552816
  C      -8.844860     -3.341121      2.951915
  O      -9.892050     -2.767021      3.159282
  C      -7.822766     -2.740444      1.947178
  O      -7.612557     -3.149530      0.850356
  Br     -6.983161     -1.090816      2.654752
  N      -7.139744     -4.950062      3.333054
  C      -2.350822     -4.683471      5.859678
  C      -1.140184     -4.311120      6.486535
  C      -1.172021     -3.814798      7.787114
  C      -2.395728     -3.689181      8.444952
  C      -3.532313     -4.100246      7.746668
  C      -4.887223     -4.021100      8.346377
  O      -5.188596     -3.529595      9.413089
  C      -5.986128     -4.690378      7.491469
  O      -6.778036     -4.189061      6.766350
  Br     -6.077828     -6.624370      8.039715
  N      -3.524634     -4.596083      6.503072
  H      -2.944468     -3.168769     -1.012175
  H      -1.343638     -1.266525     -0.768947
  H      -0.641986     -0.519337      1.512631
  H      -7.034070     -7.812647      5.127908
  H      -9.417978     -7.244314      5.455323
  H     -10.332840     -5.105863      4.450162
  H      -0.198110     -4.356885      5.941866
  H      -0.245510     -3.505485      8.272790
  H      -2.485594     -3.297237      9.457273
  N      -4.930821     -3.519979      4.036886
  H      -5.630459     -2.895750      4.451668
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.426670965671
  N      -3.970551     -4.497797      1.277748
  C      -3.832955     -5.660582      0.404358
  C      -2.671964     -6.497616      0.955263
  N      -2.918540     -6.749649      2.399366
  C      -3.884307     -7.854881      2.574865
  C      -4.721756     -7.591184      3.810721
  N      -5.258493     -6.232308      3.693921
  Mo     -3.959530     -4.745364      3.348560
  N      -2.430485     -5.148312      4.559786
  C      -1.253742     -5.700471      3.876401
  C      -1.677684     -6.986432      3.183287
  H      -0.459185     -5.924316      4.597869
  H      -0.842133     -4.973251      3.153216
  H      -1.906892     -7.735226      3.958136
  H      -0.880250     -7.389012      2.536361
  H      -5.523191     -8.337254      3.860675
  H      -4.116364     -7.675609      4.726593
  H      -4.550318     -7.878723      1.709690
  H      -3.370044     -8.824203      2.630507
  H      -3.632109     -5.354126     -0.638030
  H      -4.790018     -6.212728      0.395905
  H      -1.743498     -5.917517      0.867942
  H      -2.532617     -7.446110      0.414706
  C      -3.063922     -3.483824      1.151378
  C      -2.580613     -2.851624     -0.021308
  C      -1.698226     -1.801286      0.128404
  C      -1.308296     -1.381942      1.405909
  C      -1.826030     -2.043436      2.512465
  C      -1.528554     -1.593736      3.890896
  O      -2.196601     -1.854874      4.878543
  C      -0.264265     -0.759210      4.099945
  O      -0.152650      0.412360      4.270242
  Br      1.289121     -2.017562      4.181557
  N      -2.650071     -3.095351      2.377862
  C      -6.621824     -6.031126      3.910888
  C      -7.435613     -6.901173      4.678779
  C      -8.778706     -6.598394      4.857047
  C      -9.306355     -5.443586      4.281901
  C      -8.429804     -4.642976      3.537944
  C      -8.887076     -3.382677      2.897912
  O      -9.982458     -2.882981      3.027468
  C      -7.870530     -2.732620      1.912121
  O      -7.591807     -3.097091      0.821792
  Br     -7.216520     -1.008440      2.664452
  N      -7.139021     -4.931251      3.340258
  C      -2.334186     -4.700337      5.883060
  C      -1.108177     -4.339712      6.498486
  C      -1.129606     -3.846305      7.799375
  C      -2.348849     -3.700596      8.471621
  C      -3.502215     -4.095619      7.781907
  C      -4.861939     -3.996271      8.369323
  O      -5.179037     -3.481513      9.421003
  C      -5.958420     -4.639445      7.489976
  O      -6.696142     -4.117861      6.725522
  Br     -6.049376     -6.592621      7.952648
  N      -3.501691     -4.594973      6.541048
  H      -2.921522     -3.173067     -1.002153
  H      -1.319340     -1.280937     -0.751726
  H      -0.627525     -0.544278      1.530239
  H      -7.025069     -7.781507      5.161283
  H      -9.407676     -7.257492      5.457369
  H     -10.349697     -5.160520      4.398380
  H      -0.156318     -4.393976      5.967790
  H      -0.193007     -3.551443      8.280482
  H      -2.419254     -3.307471      9.483246
  N      -4.912353     -3.512580      4.068387
  H      -5.601921     -2.853530      4.459962
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.427456049225
  N      -3.973390     -4.490158      1.274791
  C      -3.824766     -5.653371      0.402095
  C      -2.663761     -6.489990      0.949849
  N      -2.912905     -6.749659      2.392806
  C      -3.882723     -7.857134      2.569003
  C      -4.721124     -7.598111      3.807911
  N      -5.262980     -6.242146      3.689787
  Mo     -3.965891     -4.750859      3.340463
  N      -2.433188     -5.151245      4.554264
  C      -1.251300     -5.698263      3.878236
  C      -1.672352     -6.984609      3.179122
  H      -0.459474     -5.925190      4.604886
  H      -0.836434     -4.968424      3.161453
  H      -1.898319     -7.735385      3.949313
  H      -0.871393     -7.382627      2.536604
  H      -5.522059     -8.347375      3.858945
  H      -4.115516     -7.682626      4.725796
  H      -4.548420     -7.880022      1.698377
  H      -3.363949     -8.826669      2.624686
  H      -3.620995     -5.347273     -0.637077
  H      -4.772379     -6.212065      0.390840
  H      -1.732953     -5.908163      0.866470
  H      -2.524516     -7.436398      0.400798
  C      -3.065374     -3.473454      1.151739
  C      -2.585161     -2.841652     -0.020236
  C      -1.701870     -1.787722      0.129321
  C      -1.308006     -1.369685      1.410154
  C      -1.821711     -2.037509      2.517241
  C      -1.515250     -1.586987      3.896390
  O      -2.183389     -1.835125      4.882891
  C      -0.250099     -0.743058      4.093394
  O      -0.141882      0.432011      4.204004
  Br      1.311566     -1.995401      4.111912
  N      -2.648370     -3.091189      2.379428
  C      -6.624986     -6.045021      3.914030
  C      -7.434732     -6.916496      4.681713
  C      -8.775230     -6.605119      4.874447
  C      -9.304500     -5.442603      4.312867
  C      -8.434058     -4.650491      3.561102
  C      -8.877914     -3.395925      2.906897
  O      -9.952748     -2.851933      3.038647
  C      -7.823956     -2.780597      1.954152
  O      -7.627778     -3.096587      0.828632
  Br     -6.987026     -1.169160      2.782477
  N      -7.145525     -4.944806      3.349421
  C      -2.346024     -4.703459      5.871591
  C      -1.127738     -4.347045      6.497430
  C      -1.154047     -3.854989      7.796394
  C      -2.374597     -3.711101      8.458279
  C      -3.522316     -4.102407      7.761277
  C      -4.878902     -4.000280      8.353909
  O      -5.184568     -3.476983      9.403930
  C      -5.990297     -4.603899      7.466019
  O      -6.740344     -4.050910      6.734158
  Br     -6.178697     -6.539032      7.967180
  N      -3.518404     -4.598465      6.517786
  H      -2.928615     -3.160944     -1.003110
  H      -1.324365     -1.265377     -0.750774
  H      -0.627742     -0.528238      1.535607
  H      -7.017808     -7.800309      5.159431
  H      -9.400748     -7.262903      5.478547
  H     -10.347048     -5.152952      4.437964
  H      -0.178605     -4.405477      5.966071
  H      -0.222025     -3.562183      8.282376
  H      -2.452276     -3.318804      9.471216
  N      -4.918210     -3.517134      4.054533
  H      -5.607604     -2.868361      4.451675
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.426617264933
  N      -3.975095     -4.491381      1.269822
  C      -3.824338     -5.657201      0.401214
  C      -2.665513     -6.487707      0.943681
  N      -2.913166     -6.745595      2.389293
  C      -3.890497     -7.851892      2.571486
  C      -4.730549     -7.581194      3.812843
  N      -5.266706     -6.225818      3.688091
  Mo     -3.962531     -4.741048      3.335832
  N      -2.430684     -5.142556      4.554726
  C      -1.245654     -5.691773      3.882224
  C      -1.672596     -6.979377      3.182066
  H      -0.452798     -5.918812      4.611596
  H      -0.830836     -4.964954      3.166417
  H      -1.896982     -7.725634      3.949238
  H      -0.867539     -7.378307      2.549600
  H      -5.538019     -8.326326      3.870908
  H      -4.125708     -7.661091      4.735497
  H      -4.555396     -7.875605      1.690800
  H      -3.370008     -8.825850      2.632996
  H      -3.620563     -5.357997     -0.633397
  H      -4.758304     -6.219949      0.393898
  H      -1.734874     -5.902918      0.858144
  H      -2.528612     -7.434580      0.388617
  C      -3.066461     -3.474142      1.140717
  C      -2.592763     -2.851125     -0.032999
  C      -1.704786     -1.791045      0.108146
  C      -1.300677     -1.364936      1.392984
  C      -1.811369     -2.032284      2.507146
  C      -1.497475     -1.582765      3.888958
  O      -2.162749     -1.828083      4.870783
  C      -0.211037     -0.760694      4.086194
  O      -0.091417      0.394886      4.285916
  Br      1.290620     -2.066616      4.310598
  N      -2.643855     -3.088658      2.368647
  C      -6.630397     -6.028225      3.906056
  C      -7.430656     -6.897757      4.674807
  C      -8.777717     -6.590521      4.858157
  C      -9.316340     -5.438555      4.284819
  C      -8.452103     -4.647391      3.532938
  C      -8.926739     -3.410618      2.859536
  O     -10.030814     -2.916481      2.953862
  C      -7.879709     -2.750013      1.929660
  O      -7.603194     -3.100108      0.825094
  Br     -7.151044     -1.079950      2.747614
  N      -7.154890     -4.934776      3.334201
  C      -2.340565     -4.693337      5.864020
  C      -1.125259     -4.344202      6.482018
  C      -1.143061     -3.848493      7.783327
  C      -2.356514     -3.704758      8.445943
  C      -3.499047     -4.096019      7.753775
  C      -4.847164     -3.991597      8.361150
  O      -5.134764     -3.463666      9.412617
  C      -5.961809     -4.669079      7.531467
  O      -6.759555     -4.170244      6.807310
  Br     -6.094100     -6.579111      8.148253
  N      -3.503821     -4.589084      6.508180
  H      -2.941157     -3.176756     -1.015356
  H      -1.329733     -1.273171     -0.776063
  H      -0.615428     -0.520757      1.511900
  H      -6.999373     -7.772772      5.166130
  H      -9.401546     -7.245284      5.466323
  H     -10.365063     -5.157032      4.397743
  H      -0.187513     -4.407468      5.937123
  H      -0.213372     -3.555025      8.265181
  H      -2.432419     -3.310709      9.460965
  N      -4.911714     -3.504715      4.048065
  H      -5.604247     -2.876825      4.452035
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428300890891
  N      -3.972523     -4.487876      1.266218
  C      -3.828053     -5.651819      0.395078
  C      -2.667346     -6.486739      0.942699
  N      -2.914960     -6.744177      2.387630
  C      -3.888308     -7.848267      2.562272
  C      -4.727149     -7.584438      3.800319
  N      -5.259596     -6.224437      3.684366
  Mo     -3.954439     -4.743710      3.336716
  N      -2.431254     -5.148009      4.556847
  C      -1.249190     -5.702697      3.883621
  C      -1.675810     -6.984044      3.177574
  H      -0.462285     -5.937438      4.613156
  H      -0.826008     -4.973853      3.171452
  H      -1.905937     -7.736365      3.943526
  H      -0.872695     -7.381738      2.537934
  H      -5.533726     -8.327708      3.849886
  H      -4.123174     -7.671658      4.719817
  H      -4.553197     -7.866551      1.689406
  H      -3.373409     -8.821206      2.616317
  H      -3.624407     -5.349080     -0.643757
  H      -4.774237     -6.209197      0.385833
  H      -1.738515     -5.903288      0.857684
  H      -2.527101     -7.433902      0.394958
  C      -3.060308     -3.475489      1.141079
  C      -2.579966     -2.844739     -0.030283
  C      -1.690184     -1.794684      0.118291
  C      -1.288986     -1.379759      1.400322
  C      -1.804013     -2.046616      2.508324
  C      -1.497146     -1.602150      3.889194
  O      -2.167967     -1.850286      4.873292
  C      -0.217994     -0.782352      4.097479
  O      -0.091089      0.383643      4.262546
  Br      1.306525     -2.073086      4.242985
  N      -2.637363     -3.096218      2.368727
  C      -6.621788     -6.025286      3.914627
  C      -7.416805     -6.896727      4.693970
  C      -8.762379     -6.601332      4.885427
  C      -9.309063     -5.457150      4.305842
  C      -8.449341     -4.658071      3.548178
  C      -8.939340     -3.439385      2.856538
  O     -10.059287     -2.979122      2.916249
  C      -7.889148     -2.744227      1.953950
  O      -7.625747     -3.009805      0.828942
  Br     -7.172436     -1.114310      2.872896
  N      -7.153362     -4.932316      3.345469
  C      -2.342633     -4.693121      5.872668
  C      -1.122278     -4.344036      6.495014
  C      -1.147883     -3.844163      7.793785
  C      -2.367888     -3.688699      8.453679
  C      -3.515931     -4.076119      7.758849
  C      -4.870837     -3.964617      8.351452
  O      -5.173361     -3.437391      9.400222
  C      -5.978505     -4.625142      7.498855
  O      -6.738264     -4.116909      6.743928
  Br     -6.088852     -6.558575      8.031114
  N      -3.513258     -4.577137      6.517222
  H      -2.929635     -3.161195     -1.012175
  H      -1.312327     -1.273489     -0.762078
  H      -0.602302     -0.542749      1.525046
  H      -6.985671     -7.768665      5.181553
  H      -9.378426     -7.259865      5.498621
  H     -10.357966     -5.186018      4.419678
  H      -0.172935     -4.409826      5.965739
  H      -0.216171     -3.553817      8.281079
  H      -2.442159     -3.290903      9.465260
  N      -4.903779     -3.506957      4.049028
  H      -5.598201     -2.860463      4.439394
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428173541502
  N      -3.971246     -4.498981      1.271684
  C      -3.820101     -5.662425      0.401541
  C      -2.660785     -6.497178      0.953457
  N      -2.913848     -6.751522      2.395755
  C      -3.890629     -7.852123      2.572836
  C      -4.730661     -7.585699      3.808541
  N      -5.264925     -6.226001      3.689007
  Mo     -3.961686     -4.742545      3.344620
  N      -2.434738     -5.151199      4.559236
  C      -1.253619     -5.702546      3.881073
  C      -1.676522     -6.988652      3.184127
  H      -0.461831     -5.930204      4.606871
  H      -0.838911     -4.972956      3.163992
  H      -1.905102     -7.739214      3.953930
  H      -0.874117     -7.387929      2.543847
  H      -5.536387     -8.329312      3.859152
  H      -4.128318     -7.671163      4.728331
  H      -4.553576     -7.871231      1.700672
  H      -3.377849     -8.824732      2.630704
  H      -3.613003     -5.357842     -0.637455
  H      -4.766476     -6.223480      0.388500
  H      -1.730234     -5.916303      0.870504
  H      -2.520613     -7.445433      0.408396
  C      -3.067324     -3.480700      1.146637
  C      -2.579470     -2.851905     -0.024035
  C      -1.703403     -1.792743      0.126890
  C      -1.318439     -1.369046      1.409087
  C      -1.832686     -2.037723      2.515024
  C      -1.528225     -1.587850      3.895154
  O      -2.186980     -1.847504      4.885116
  C      -0.261535     -0.748084      4.092655
  O      -0.156441      0.420679      4.259211
  Br      1.288696     -2.014701      4.157216
  N      -2.655505     -3.094253      2.374994
  C      -6.628471     -6.024851      3.906652
  C      -7.432785     -6.895247      4.681177
  C      -8.778896     -6.599181      4.857381
  C      -9.317301     -5.454238      4.270386
  C      -8.447814     -4.655158      3.522961
  C      -8.920195     -3.422044      2.845565
  O     -10.039674     -2.959148      2.889606
  C      -7.863827     -2.741179      1.941108
  O      -7.598336     -3.009068      0.818340
  Br     -7.106222     -1.136480      2.875690
  N      -7.151476     -4.930078      3.333481
  C      -2.334203     -4.704030      5.876308
  C      -1.107655     -4.355596      6.490438
  C      -1.120357     -3.860356      7.788560
  C      -2.333938     -3.711227      8.461493
  C      -3.488652     -4.100915      7.776598
  C      -4.840559     -3.996251      8.377692
  O      -5.139249     -3.460994      9.423600
  C      -5.956031     -4.605575      7.497593
  O      -6.723442     -4.051500      6.784773
  Br     -6.147138     -6.534385      8.019489
  N      -3.497095     -4.597483      6.532883
  H      -2.912528     -3.178257     -1.007932
  H      -1.321415     -1.272796     -0.752607
  H      -0.643641     -0.524007      1.536008
  H      -7.007612     -7.764605      5.176639
  H      -9.400598     -7.254027      5.468910
  H     -10.365528     -5.178877      4.376178
  H      -0.162835     -4.418691      5.951563
  H      -0.182608     -3.570002      8.265281
  H      -2.399753     -3.314993      9.473777
  N      -4.912851     -3.511893      4.065033
  H      -5.600594     -2.851891      4.449641
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428582805849
  N      -3.967722     -4.498058      1.257517
  C      -3.812001     -5.663568      0.390344
  C      -2.652764     -6.494550      0.945842
  N      -2.909316     -6.748480      2.388536
  C      -3.887446     -7.849541      2.561703
  C      -4.731550     -7.583231      3.795366
  N      -5.263757     -6.222699      3.676166
  Mo     -3.955824     -4.743797      3.331988
  N      -2.437513     -5.150138      4.557876
  C      -1.252570     -5.705499      3.889537
  C      -1.674912     -6.988011      3.183445
  H      -0.469053     -5.940514      4.622767
  H      -0.826268     -4.976123      3.179817
  H      -1.906964     -7.740979      3.948311
  H      -0.868672     -7.384926      2.547376
  H      -5.539132     -8.325750      3.841920
  H      -4.132542     -7.670581      4.717989
  H      -4.547950     -7.868226      1.685868
  H      -3.374431     -8.822970      2.620516
  H      -3.602023     -5.362379     -0.647887
  H      -4.755180     -6.226279      0.376048
  H      -1.723632     -5.909954      0.865254
  H      -2.508031     -7.442844      0.400850
  C      -3.058196     -3.484044      1.133384
  C      -2.570290     -2.857880     -0.037356
  C      -1.685543     -1.803945      0.112643
  C      -1.294053     -1.383202      1.395763
  C      -1.812324     -2.048817      2.502786
  C      -1.506342     -1.599353      3.882807
  O      -2.172939     -1.848010      4.868824
  C      -0.232464     -0.768709      4.084931
  O      -0.116895      0.397878      4.249498
  Br      1.305189     -2.049345      4.176179
  N      -2.643077     -3.100397      2.361820
  C      -6.626279     -6.024349      3.904657
  C      -7.416579     -6.897005      4.688979
  C      -8.763891     -6.610655      4.876649
  C      -9.316865     -5.473652      4.288635
  C      -8.459898     -4.670725      3.533547
  C      -8.952296     -3.452849      2.844482
  O     -10.088440     -3.029221      2.844498
  C      -7.875299     -2.698591      2.029984
  O      -7.576214     -2.868768      0.896259
  Br     -7.183297     -1.150403      3.109361
  N      -7.161229     -4.934021      3.333998
  C      -2.346863     -4.695426      5.872370
  C      -1.124772     -4.352523      6.494694
  C      -1.145144     -3.851460      7.791643
  C      -2.362829     -3.690761      8.452181
  C      -3.512903     -4.074818      7.758715
  C      -4.867185     -3.955811      8.351202
  O      -5.165482     -3.419696      9.396650
  C      -5.979835     -4.596930      7.490855
  O      -6.742802     -4.072268      6.750650
  Br     -6.119360     -6.528296      8.020217
  N      -3.515041     -4.577424      6.517508
  H      -2.909711     -3.180737     -1.020791
  H      -1.302587     -1.285506     -0.767195
  H      -0.611858     -0.542791      1.522062
  H      -6.978166     -7.760397      5.185197
  H      -9.374668     -7.267231      5.497012
  H     -10.367320     -5.206534      4.399026
  H      -0.177032     -4.424652      5.963576
  H      -0.210948     -3.565456      8.276534
  H      -2.434487     -3.289633      9.462631
  N      -4.909294     -3.509771      4.041525
  H      -5.605007     -2.854242      4.415797
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428532099282
  N      -3.964794     -4.493574      1.249224
  C      -3.808840     -5.658519      0.381789
  C      -2.648064     -6.488221      0.936737
  N      -2.903756     -6.744907      2.380493
  C      -3.882175     -7.846722      2.547807
  C      -4.730008     -7.582150      3.778597
  N      -5.258156     -6.219370      3.662630
  Mo     -3.941862     -4.748145      3.324841
  N      -2.433092     -5.154004      4.559550
  C      -1.245935     -5.713551      3.896855
  C      -1.670891     -6.989108      3.178717
  H      -0.470405     -5.959139      4.635263
  H      -0.808364     -4.982737      3.195779
  H      -1.905953     -7.746895      3.937127
  H      -0.861901     -7.382248      2.544110
  H      -5.539836     -8.322731      3.818946
  H      -4.134879     -7.673488      4.703846
  H      -4.539455     -7.862612      1.668748
  H      -3.368982     -8.820482      2.605330
  H      -3.598265     -5.358111     -0.655977
  H      -4.750487     -6.222010      0.367124
  H      -1.720040     -5.902110      0.857044
  H      -2.501907     -7.435650      0.390377
  C      -3.049466     -3.482858      1.126166
  C      -2.565090     -2.853551     -0.043881
  C      -1.670835     -1.806910      0.106180
  C      -1.269199     -1.394681      1.389990
  C      -1.788203     -2.060418      2.497252
  C      -1.479231     -1.616527      3.878258
  O      -2.152750     -1.854469      4.861925
  C      -0.191310     -0.808230      4.085021
  O      -0.052562      0.354589      4.254902
  Br      1.319841     -2.119006      4.202191
  N      -2.626076     -3.106951      2.354943
  C      -6.620431     -6.021325      3.903899
  C      -7.395297     -6.897557      4.698181
  C      -8.744342     -6.623480      4.896804
  C      -9.313813     -5.497009      4.305454
  C      -8.469767     -4.686087      3.544063
  C      -8.993390     -3.488735      2.841895
  O     -10.151792     -3.134257      2.783309
  C      -7.928686     -2.661957      2.084234
  O      -7.583888     -2.771403      0.956497
  Br     -7.357774     -1.115076      3.244028
  N      -7.168135     -4.933890      3.338519
  C      -2.349015     -4.690511      5.872983
  C      -1.129058     -4.348971      6.498805
  C      -1.156451     -3.840519      7.794197
  C      -2.378209     -3.670442      8.446287
  C      -3.525964     -4.052933      7.749319
  C      -4.881421     -3.926754      8.337339
  O      -5.181953     -3.376914      9.374894
  C      -5.995061     -4.567809      7.477622
  O      -6.747837     -4.042201      6.727490
  Br     -6.165573     -6.489388      8.033340
  N      -3.522836     -4.562982      6.511036
  H      -2.914741     -3.167910     -1.026891
  H      -1.288614     -1.286630     -0.773288
  H      -0.579199     -0.560164      1.516011
  H      -6.942934     -7.753944      5.194573
  H      -9.343881     -7.283692      5.524226
  H     -10.367633     -5.243419      4.416535
  H      -0.179020     -4.425550      5.972790
  H      -0.225306     -3.554706      8.284417
  H      -2.453312     -3.264558      9.454592
  N      -4.897673     -3.513596      4.028974
  H      -5.603835     -2.867657      4.401492
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428627608877
  N      -3.965718     -4.504090      1.259112
  C      -3.807036     -5.669055      0.392718
  C      -2.650103     -6.500681      0.950880
  N      -2.909988     -6.754527      2.393309
  C      -3.891358     -7.853653      2.564733
  C      -4.740460     -7.582614      3.793476
  N      -5.268481     -6.220475      3.671137
  Mo     -3.951863     -4.748162      3.334989
  N      -2.435027     -5.155097      4.562274
  C      -1.250237     -5.715565      3.895195
  C      -1.677817     -6.996582      3.190144
  H      -0.469048     -5.953275      4.629841
  H      -0.821229     -4.987820      3.185587
  H      -1.911958     -7.748850      3.954928
  H      -0.870555     -7.396216      2.556686
  H      -5.550582     -8.322676      3.837497
  H      -4.146669     -7.670293      4.719571
  H      -4.546157     -7.871447      1.684349
  H      -3.378532     -8.827187      2.628113
  H      -3.593097     -5.367931     -0.644449
  H      -4.748321     -6.234381      0.375522
  H      -1.719031     -5.920062      0.872811
  H      -2.507847     -7.448855      0.404941
  C      -3.058402     -3.487101      1.134378
  C      -2.572682     -2.857491     -0.035025
  C      -1.693231     -1.799207      0.115734
  C      -1.303664     -1.378124      1.399599
  C      -1.817258     -2.048342      2.505687
  C      -1.509254     -1.603376      3.887331
  O      -2.174412     -1.850601      4.874394
  C      -0.226600     -0.782384      4.084737
  O      -0.100380      0.381940      4.255425
  Br      1.294321     -2.084816      4.181355
  N      -2.643098     -3.104112      2.363516
  C      -6.631802     -6.017277      3.895384
  C      -7.421677     -6.888362      4.681991
  C      -8.771914     -6.607249      4.860144
  C      -9.327394     -5.478381      4.259416
  C      -8.467764     -4.672410      3.509697
  C      -8.966619     -3.462395      2.811690
  O     -10.110838     -3.061231      2.787196
  C      -7.888256     -2.666166      2.040680
  O      -7.534450     -2.808766      0.920184
  Br     -7.292929     -1.108400      3.173546
  N      -7.165315     -4.927507      3.322837
  C      -2.339146     -4.693317      5.874266
  C      -1.115095     -4.339954      6.487561
  C      -1.131398     -3.827324      7.780407
  C      -2.347449     -3.669562      8.445626
  C      -3.498146     -4.068204      7.762891
  C      -4.850148     -3.956551      8.362464
  O      -5.147192     -3.417885      9.406818
  C      -5.960362     -4.616055      7.511112
  O      -6.717015     -4.106777      6.753809
  Br     -6.079708     -6.547127      8.047552
  N      -3.504276     -4.578778      6.524193
  H      -2.909963     -3.179855     -1.019282
  H      -1.312228     -1.277579     -0.762730
  H      -0.626009     -0.533916      1.526015
  H      -6.979314     -7.744504      5.187114
  H      -9.383625     -7.263436      5.480232
  H     -10.381199     -5.219117      4.355024
  H      -0.172412     -4.409334      5.947239
  H      -0.196466     -3.529954      8.256881
  H      -2.417534     -3.260875      9.452960
  N      -4.905149     -3.514892      4.043655
  H      -5.601200     -2.861274      4.424470
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428085073416
  N      -3.967439     -4.497510      1.256935
  C      -3.803894     -5.660292      0.387351
  C      -2.646720     -6.492407      0.945559
  N      -2.909665     -6.751030      2.385811
  C      -3.890544     -7.851708      2.551979
  C      -4.741078     -7.588167      3.781180
  N      -5.272413     -6.226550      3.664571
  Mo     -3.957353     -4.751091      3.330996
  N      -2.442766     -5.159196      4.561454
  C      -1.256514     -5.716160      3.895350
  C      -1.678891     -6.994965      3.183305
  H      -0.477806     -5.956846      4.631509
  H      -0.824715     -4.984562      3.190898
  H      -1.912992     -7.751945      3.944220
  H      -0.870959     -7.389904      2.547641
  H      -5.549407     -8.330152      3.820128
  H      -4.148313     -7.680169      4.707002
  H      -4.545202     -7.868038      1.672772
  H      -3.377491     -8.824435      2.612262
  H      -3.588677     -5.355185     -0.649179
  H      -4.745621     -6.227013      0.366425
  H      -1.716002     -5.910184      0.871244
  H      -2.501837     -7.438656      0.397559
  C      -3.059633     -3.481844      1.136668
  C      -2.572251     -2.850905     -0.031522
  C      -1.690308     -1.795718      0.122283
  C      -1.301443     -1.379107      1.406797
  C      -1.817413     -2.050550      2.510929
  C      -1.510298     -1.605157      3.892861
  O      -2.177424     -1.851767      4.878668
  C      -0.236171     -0.771010      4.089045
  O      -0.124185      0.393844      4.267976
  Br      1.301771     -2.054772      4.155035
  N      -2.645865     -3.102912      2.366578
  C      -6.633521     -6.024884      3.898480
  C      -7.419909     -6.896580      4.689795
  C      -8.766875     -6.613485      4.881266
  C      -9.324755     -5.480469      4.289699
  C      -8.470684     -4.678391      3.531337
  C      -8.953459     -3.458593      2.842223
  O     -10.090023     -3.037054      2.811655
  C      -7.865729     -2.716223      2.033016
  O      -7.588249     -2.842805      0.889575
  Br     -7.084436     -1.255325      3.183488
  N      -7.171094     -4.934819      3.329684
  C      -2.349049     -4.697793      5.873732
  C      -1.124637     -4.352647      6.491158
  C      -1.139457     -3.839124      7.782664
  C      -2.355528     -3.669993      8.444278
  C      -3.508046     -4.059446      7.757363
  C      -4.861496     -3.934953      8.351737
  O      -5.155941     -3.394608      9.396074
  C      -5.975967     -4.572229      7.490923
  O      -6.737915     -4.044911      6.752148
  Br     -6.119807     -6.503903      8.019051
  N      -3.515911     -4.573830      6.521001
  H      -2.909474     -3.169936     -1.016652
  H      -1.307594     -1.272707     -0.755008
  H      -0.622955     -0.536777      1.535765
  H      -6.975429     -7.753322      5.190988
  H      -9.372717     -7.267841      5.508949
  H     -10.375445     -5.215217      4.399771
  H      -0.180190     -4.432858      5.954663
  H      -0.202335     -3.550918      8.261079
  H      -2.425647     -3.258758      9.450481
  N      -4.914927     -3.521154      4.040052
  H      -5.611046     -2.859908      4.408804
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428713769696
  N      -3.965425     -4.501250      1.257116
  C      -3.805498     -5.665433      0.389326
  C      -2.648041     -6.497232      0.946936
  N      -2.908118     -6.753097      2.388794
  C      -3.889687     -7.852381      2.557777
  C      -4.738942     -7.583773      3.786817
  N      -5.267007     -6.221321      3.667243
  Mo     -3.949767     -4.748763      3.332881
  N      -2.435485     -5.157742      4.562783
  C      -1.250405     -5.717875      3.896403
  C      -1.676619     -6.996939      3.186413
  H      -0.471090     -5.958828      4.632103
  H      -0.818442     -4.988475      3.190171
  H      -1.911400     -7.751555      3.948731
  H      -0.869072     -7.394513      2.552204
  H      -5.549015     -8.324013      3.828487
  H      -4.145478     -7.673891      4.712852
  H      -4.544794     -7.869694      1.677798
  H      -3.377602     -8.826145      2.620003
  H      -3.591624     -5.362944     -0.647581
  H      -4.746889     -6.230817      0.371089
  H      -1.717222     -5.915439      0.869633
  H      -2.504741     -7.444684      0.399975
  C      -3.056595     -3.485409      1.133800
  C      -2.570993     -2.855213     -0.035284
  C      -1.689649     -1.798546      0.116424
  C      -1.298623     -1.379828      1.400526
  C      -1.812981     -2.050470      2.506204
  C      -1.505271     -1.604848      3.887673
  O      -2.171695     -1.851352      4.873775
  C      -0.224593     -0.781083      4.086170
  O      -0.101427      0.382924      4.260563
  Br      1.301343     -2.078194      4.171005
  N      -2.640578     -3.104534      2.363136
  C      -6.629121     -6.019261      3.897942
  C      -7.414139     -6.891559      4.688394
  C      -8.763390     -6.612598      4.873738
  C      -9.323395     -5.484510      4.275424
  C      -8.469208     -4.678028      3.520999
  C      -8.970978     -3.469907      2.822272
  O     -10.118200     -3.078756      2.782488
  C      -7.893436     -2.677798      2.046406
  O      -7.557918     -2.807114      0.918558
  Br     -7.270534     -1.139056      3.191305
  N      -7.166813     -4.930136      3.327662
  C      -2.341914     -4.696503      5.875337
  C      -1.118169     -4.350234      6.492606
  C      -1.135075     -3.838780      7.785751
  C      -2.351895     -3.673257      8.447376
  C      -3.503184     -4.063090      7.760039
  C      -4.856404     -3.942556      8.355363
  O      -5.151861     -3.406310      9.401415
  C      -5.970493     -4.581828      7.494548
  O      -6.731256     -4.054986      6.753618
  Br     -6.113172     -6.514761      8.018819
  N      -3.509160     -4.574527      6.522221
  H      -2.909447     -3.175932     -1.019758
  H      -1.308623     -1.276220     -0.761903
  H      -0.619918     -0.536696      1.527707
  H      -6.967824     -7.746276      5.192399
  H      -9.370397     -7.268630      5.498473
  H     -10.376864     -5.225978      4.376659
  H      -0.173816     -4.426739      5.956109
  H      -0.199599     -3.548957      8.265629
  H      -2.422497     -3.264337      9.454769
  N      -4.904827     -3.516941      4.041724
  H      -5.602821     -2.861903      4.415498
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428721159422
  N      -3.964542     -4.502083      1.254443
  C      -3.802975     -5.666184      0.387056
  C      -2.645186     -6.496666      0.945716
  N      -2.906629     -6.752792      2.387383
  C      -3.888217     -7.852370      2.554361
  C      -4.739877     -7.584261      3.781703
  N      -5.267280     -6.221432      3.662470
  Mo     -3.948015     -4.750391      3.330358
  N      -2.435862     -5.158586      4.563094
  C      -1.249915     -5.719317      3.898566
  C      -1.676127     -6.997130      3.186500
  H      -0.472536     -5.962153      4.635667
  H      -0.815614     -4.989634      3.194069
  H      -1.911967     -7.752499      3.947693
  H      -0.867381     -7.394132      2.553384
  H      -5.550274     -8.324262      3.821189
  H      -4.148225     -7.675240      4.708881
  H      -4.541347     -7.869381      1.672884
  H      -3.375817     -8.825972      2.617162
  H      -3.588233     -5.363902     -0.649677
  H      -4.743593     -6.232698      0.368153
  H      -1.714796     -5.914374      0.869458
  H      -2.500817     -7.443869      0.398659
  C      -3.055369     -3.485789      1.131671
  C      -2.570573     -2.854141     -0.036850
  C      -1.688672     -1.798007      0.115504
  C      -1.296695     -1.380805      1.399854
  C      -1.810928     -2.052172      2.505112
  C      -1.503671     -1.607758      3.887044
  O      -2.170199     -1.854979      4.872920
  C      -0.217759     -0.792266      4.087315
  O      -0.086447      0.370573      4.263582
  Br      1.299601     -2.099972      4.170380
  N      -2.638613     -3.106119      2.361305
  C      -6.629376     -6.019238      3.895117
  C      -7.411804     -6.892575      4.687018
  C      -8.761508     -6.616242      4.874058
  C      -9.324289     -5.489588      4.275960
  C      -8.471908     -4.681071      3.521542
  C      -8.976538     -3.474330      2.823120
  O     -10.125787     -3.089750      2.776025
  C      -7.897290     -2.668209      2.064936
  O      -7.555740     -2.775053      0.936918
  Br     -7.281891     -1.149819      3.244004
  N      -7.169109     -4.930274      3.326343
  C      -2.343427     -4.694167      5.874662
  C      -1.120021     -4.346824      6.492111
  C      -1.138256     -3.831140      7.783791
  C      -2.355972     -3.663315      8.443442
  C      -3.506491     -4.056183      7.756733
  C      -4.859943     -3.934879      8.351370
  O      -5.158264     -3.384233      9.389096
  C      -5.972152     -4.584421      7.495594
  O      -6.723876     -4.068394      6.738071
  Br     -6.122454     -6.509135      8.048003
  N      -3.511493     -4.570746      6.520082
  H      -2.909979     -3.173252     -1.021512
  H      -1.307943     -1.274748     -0.762376
  H      -0.617308     -0.538239      1.527372
  H      -6.962801     -7.746159      5.190447
  H      -9.366663     -7.273386      5.499473
  H     -10.378227     -5.233167      4.377587
  H      -0.175485     -4.424798      5.956136
  H      -0.203357     -3.539418      8.263760
  H      -2.427703     -3.251498      9.449433
  N      -4.904094     -3.518411      4.037022
  H      -5.604070     -2.864103      4.409185
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428737023163
  N      -3.963209     -4.505505      1.253455
  C      -3.800018     -5.669810      0.386583
  C      -2.642698     -6.499893      0.946776
  N      -2.905627     -6.755552      2.388080
  C      -3.888112     -7.854386      2.554569
  C      -4.741246     -7.585002      3.780591
  N      -5.267805     -6.221876      3.660491
  Mo     -3.947005     -4.751670      3.329888
  N      -2.435214     -5.160568      4.563600
  C      -1.249418     -5.722468      3.899822
  C      -1.676020     -7.000401      3.188208
  H      -0.472577     -5.965639      4.637375
  H      -0.814302     -4.993330      3.195217
  H      -1.912884     -7.755196      3.949728
  H      -0.867109     -7.398505      2.555930
  H      -5.552094     -8.324564      3.819308
  H      -4.150774     -7.676192      4.708491
  H      -4.539986     -7.872106      1.672225
  H      -3.376350     -8.828190      2.619156
  H      -3.584205     -5.367569     -0.649983
  H      -4.740364     -6.236875      0.366731
  H      -1.712124     -5.917728      0.871263
  H      -2.497866     -7.447177      0.399938
  C      -3.054862     -3.488586      1.130389
  C      -2.570564     -2.856547     -0.038043
  C      -1.690942     -1.798572      0.114436
  C      -1.300104     -1.380386      1.398709
  C      -1.812994     -2.052817      2.503837
  C      -1.505708     -1.608084      3.885661
  O      -2.174584     -1.851065      4.870897
  C      -0.223026     -0.786561      4.084327
  O      -0.096428      0.377363      4.256567
  Br      1.299070     -2.088651      4.173676
  N      -2.638777     -3.108208      2.359966
  C      -6.629702     -6.019149      3.892589
  C      -7.412042     -6.893047      4.684249
  C      -8.761842     -6.617590      4.870705
  C      -9.324652     -5.490795      4.272788
  C      -8.472015     -4.680984      3.520193
  C      -8.975425     -3.471567      2.825635
  O     -10.124785     -3.087781      2.775564
  C      -7.893392     -2.659180      2.078185
  O      -7.547165     -2.753423      0.950646
  Br     -7.281545     -1.154276      3.277826
  N      -7.168869     -4.929284      3.325120
  C      -2.342837     -4.695384      5.874779
  C      -1.119557     -4.348107      6.492681
  C      -1.137764     -3.831279      7.783819
  C      -2.355655     -3.662229      8.442770
  C      -3.506009     -4.054775      7.755627
  C      -4.859900     -3.932350      8.349364
  O      -5.157842     -3.386612      9.389793
  C      -5.972220     -4.578552      7.491168
  O      -6.726348     -4.059303      6.738236
  Br     -6.120937     -6.505969      8.034610
  N      -3.510965     -4.570405      6.519487
  H      -2.908634     -3.176547     -1.022815
  H      -1.311148     -1.274673     -0.763356
  H      -0.622550     -0.536373      1.526295
  H      -6.962326     -7.745954      5.188125
  H      -9.366988     -7.275014      5.495838
  H     -10.378660     -5.234514      4.373950
  H      -0.175131     -4.427744      5.956793
  H      -0.202750     -3.539943      8.263811
  H      -2.427931     -3.249346      9.448329
  N      -4.903093     -3.519370      4.035453
  H      -5.603164     -2.863688      4.405411
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428741934606
  N      -3.960684     -4.511291      1.249710
  C      -3.793207     -5.676160      0.384128
  C      -2.635924     -6.504116      0.947606
  N      -2.901538     -6.758655      2.388304
  C      -3.884764     -7.856953      2.553848
  C      -4.741511     -7.585806      3.776997
  N      -5.267896     -6.222636      3.655110
  Mo     -3.945399     -4.752759      3.327196
  N      -2.435103     -5.161100      4.564310
  C      -1.248677     -5.723760      3.902427
  C      -1.673615     -7.002673      3.191205
  H      -0.472746     -5.966563      4.641157
  H      -0.812405     -4.995142      3.197941
  H      -1.911817     -7.756608      3.953185
  H      -0.863694     -7.401636      2.560810
  H      -5.552427     -8.325423      3.813719
  H      -4.153639     -7.676852      4.706579
  H      -4.534203     -7.877316      1.669779
  H      -3.373586     -8.830783      2.622365
  H      -3.575683     -5.374132     -0.652157
  H      -4.732589     -6.244801      0.362535
  H      -1.705771     -5.920804      0.873205
  H      -2.488825     -7.451677      0.401690
  C      -3.054188     -3.493119      1.126193
  C      -2.570484     -2.860798     -0.042178
  C      -1.694361     -1.799834      0.110650
  C      -1.305209     -1.380166      1.394931
  C      -1.816444     -2.054158      2.499914
  C      -1.509511     -1.608841      3.881745
  O      -2.174515     -1.858488      4.867662
  C      -0.224822     -0.790291      4.081188
  O      -0.096044      0.372442      4.258909
  Br      1.294981     -2.095835      4.160566
  N      -2.639684     -3.111320      2.355641
  C      -6.629437     -6.020403      3.887757
  C      -7.409964     -6.896623      4.679101
  C      -8.759790     -6.623909      4.866768
  C      -9.324249     -5.496431      4.271381
  C      -8.473110     -4.683185      3.521528
  C      -8.975943     -3.468471      2.835927
  O     -10.126195     -3.088684      2.778588
  C      -7.889087     -2.640673      2.112619
  O      -7.534572     -2.705526      0.985711
  Br     -7.289315     -1.164004      3.355562
  N      -7.169422     -4.928931      3.324059
  C      -2.344382     -4.694366      5.874903
  C      -1.122113     -4.347761      6.494967
  C      -1.141539     -3.829145      7.785233
  C      -2.360210     -3.657133      8.441704
  C      -3.509713     -4.048276      7.752299
  C      -4.864943     -3.923144      8.342809
  O      -5.163313     -3.382925      9.385965
  C      -5.977073     -4.562112      7.479269
  O      -6.735920     -4.036781      6.735370
  Br     -6.121410     -6.495191      8.004949
  N      -3.513416     -4.566038      6.517349
  H      -2.905991     -3.182681     -1.027216
  H      -1.315734     -1.275175     -0.767203
  H      -0.630142     -0.534217      1.522709
  H      -6.957855     -7.748659      5.182295
  H      -9.363463     -7.282760      5.491766
  H     -10.378341     -5.240936      4.373894
  H      -0.177004     -4.431065      5.960864
  H      -0.206732     -3.539540      8.266483
  H      -2.434240     -3.242370      9.446576
  N      -4.903539     -3.520643      4.029735
  H      -5.605626     -2.861715      4.390944
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428751996509
  N      -3.959271     -4.512973      1.247951
  C      -3.790932     -5.678000      0.382814
  C      -2.633525     -6.505117      0.947236
  N      -2.900182     -6.759399      2.387845
  C      -3.883801     -7.857472      2.552218
  C      -4.742688     -7.586214      3.773801
  N      -5.268330     -6.222633      3.651942
  Mo     -3.943708     -4.754216      3.325666
  N      -2.434641     -5.162586      4.564427
  C      -1.247800     -5.725666      3.903826
  C      -1.672909     -7.003956      3.191720
  H      -0.472943     -5.969392      4.643413
  H      -0.810108     -4.997111      3.200162
  H      -1.912189     -7.757956      3.953271
  H      -0.862540     -7.403077      2.562004
  H      -5.553883     -8.325564      3.808609
  H      -4.156463     -7.677950      4.704394
  H      -4.531688     -7.878036      1.666998
  H      -3.372866     -8.831370      2.621741
  H      -3.572852     -5.376232     -0.653407
  H      -4.730037     -6.247020      0.360843
  H      -1.703660     -5.921403      0.873295
  H      -2.485606     -7.452746      0.401682
  C      -3.052443     -3.494865      1.124487
  C      -2.569374     -2.861962     -0.043857
  C      -1.692709     -1.801455      0.108943
  C      -1.302908     -1.382275      1.393192
  C      -1.813860     -2.056408      2.498240
  C      -1.507052     -1.611066      3.880055
  O      -2.175448     -1.855323      4.865113
  C      -0.224872     -0.788465      4.078681
  O      -0.098797      0.375092      4.253085
  Br      1.298172     -2.089852      4.165580
  N      -2.637135     -3.113656      2.353945
  C      -6.629777     -6.019806      3.886286
  C      -7.409541     -6.896978      4.677449
  C      -8.759326     -6.624978      4.866868
  C      -9.324578     -5.496839      4.273690
  C      -8.474018     -4.681976      3.525006
  C      -8.977751     -3.466243      2.842154
  O     -10.129169     -3.091023      2.778921
  C      -7.890423     -2.633066      2.125989
  O      -7.533829     -2.687740      0.999456
  Br     -7.295620     -1.164611      3.383099
  N      -7.170432     -4.927084      3.325441
  C      -2.345022     -4.694483      5.874533
  C      -1.123250     -4.347538      6.495436
  C      -1.144113     -3.827039      7.784995
  C      -2.363542     -3.654028      8.439909
  C      -3.512352     -4.046491      7.750075
  C      -4.867986     -3.921354      8.339627
  O      -5.168204     -3.375647      9.379380
  C      -5.978745     -4.565832      7.478299
  O      -6.734980     -4.045785      6.728129
  Br     -6.124516     -6.495569      8.016489
  N      -3.514735     -4.565418      6.515585
  H      -2.905807     -3.183080     -1.028846
  H      -1.314471     -1.276461     -0.768920
  H      -0.627524     -0.536550      1.520914
  H      -6.956757     -7.749626      5.178938
  H      -9.362376     -7.285025      5.491212
  H     -10.378699     -5.241855      4.377240
  H      -0.177591     -4.431642      5.962414
  H      -0.209866     -3.536612      8.266899
  H      -2.438627     -3.238226      9.444159
  N      -4.901807     -3.521047      4.026049
  H      -5.605287     -2.861550      4.384743
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428756576399
  N      -3.958563     -4.513204      1.247253
  C      -3.790211     -5.678444      0.382465
  C      -2.632582     -6.505195      0.947172
  N      -2.899271     -6.759210      2.387903
  C      -3.882766     -7.857289      2.552197
  C      -4.742748     -7.585753      3.772850
  N      -5.268308     -6.222118      3.650586
  Mo     -3.942740     -4.754261      3.324958
  N      -2.434176     -5.162268      4.564377
  C      -1.247065     -5.725241      3.904215
  C      -1.672076     -7.003515      3.192057
  H      -0.472339     -5.968890      4.643973
  H      -0.809219     -4.996739      3.200604
  H      -1.911662     -7.757411      3.953611
  H      -0.861465     -7.402636      2.562647
  H      -5.553879     -8.325193      3.806854
  H      -4.157402     -7.677369      4.704032
  H      -4.529815     -7.878381      1.666364
  H      -3.371741     -8.831087      2.622562
  H      -3.572066     -5.376971     -0.653822
  H      -4.729243     -6.247543      0.360612
  H      -1.702909     -5.921303      0.873078
  H      -2.484402     -7.452969      0.401967
  C      -3.051600     -3.495104      1.123591
  C      -2.568999     -2.861893     -0.044844
  C      -1.691660     -1.801962      0.107736
  C      -1.301208     -1.383139      1.391893
  C      -1.812125     -2.057047      2.497095
  C      -1.505415     -1.611460      3.878832
  O      -2.174275     -1.854628      4.863946
  C      -0.222329     -0.790741      4.077534
  O      -0.094273      0.372849      4.250679
  Br      1.298787     -2.094206      4.166528
  N      -2.635516     -3.114328      2.352976
  C      -6.629761     -6.019207      3.886198
  C      -7.409239     -6.897517      4.676361
  C      -8.758953     -6.625732      4.867001
  C      -9.324570     -5.496793      4.275795
  C      -8.474367     -4.680878      3.527708
  C      -8.979837     -3.465679      2.845141
  O     -10.131611     -3.091365      2.783450
  C      -7.893877     -2.630310      2.129656
  O      -7.536126     -2.683513      1.003567
  Br     -7.300528     -1.162801      3.389802
  N      -7.170914     -4.925731      3.327332
  C      -2.345368     -4.693632      5.874381
  C      -1.123966     -4.346485      6.495971
  C      -1.146073     -3.825721      7.785422
  C      -2.366056     -3.652914      8.439531
  C      -3.514440     -4.045888      7.749229
  C      -4.870242     -3.921584      8.338342
  O      -5.171478     -3.374095      9.376864
  C      -5.980152     -4.568852      7.477900
  O      -6.736869     -4.051105      6.726718
  Br     -6.124049     -6.497887      8.019937
  N      -3.515694     -4.564835      6.514694
  H      -2.906376     -3.182424     -1.029710
  H      -1.313550     -1.276987     -0.770207
  H      -0.625434     -0.537696      1.519461
  H      -6.956420     -7.751086      5.176224
  H      -9.361783     -7.286871      5.490407
  H     -10.378768     -5.242379      4.379883
  H      -0.177793     -4.430291      5.963783
  H      -0.212324     -3.534774      8.267992
  H      -2.441768     -3.237151      9.443711
  N      -4.900793     -3.520265      4.023943
  H      -5.605329     -2.860422      4.380567
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428762119138
  N      -3.956428     -4.515685      1.245566
  C      -3.786900     -5.681532      0.381801
  C      -2.629114     -6.506959      0.948010
  N      -2.896751     -6.759802      2.388779
  C      -3.880226     -7.857767      2.553107
  C      -4.743128     -7.585045      3.771408
  N      -5.268882     -6.221522      3.647631
  Mo     -3.941318     -4.754458      3.323437
  N      -2.433209     -5.161475      4.564222
  C      -1.245525     -5.724234      3.905180
  C      -1.669989     -7.003244      3.194019
  H      -0.470802     -5.966798      4.645328
  H      -0.807794     -4.996243      3.200992
  H      -1.910363     -7.756183      3.956233
  H      -0.859013     -7.403111      2.565584
  H      -5.553975     -8.324858      3.803563
  H      -4.160109     -7.676110      4.704142
  H      -4.525217     -7.880973      1.665788
  H      -3.369129     -8.831329      2.626418
  H      -3.568172     -5.380648     -0.654501
  H      -4.725553     -6.251149      0.359738
  H      -1.699869     -5.922434      0.873919
  H      -2.479849     -7.455172      0.403856
  C      -3.050106     -3.497115      1.121171
  C      -2.568941     -2.863437     -0.047621
  C      -1.691860     -1.803168      0.104300
  C      -1.300736     -1.384100      1.388225
  C      -1.810678     -2.058086      2.493884
  C      -1.503857     -1.611929      3.875445
  O      -2.172423     -1.855085      4.860808
  C      -0.219900     -0.793025      4.073977
  O      -0.089848      0.370593      4.245653
  Br      1.299317     -2.098384      4.165167
  N      -2.633171     -3.116248      2.350251
  C      -6.630137     -6.018653      3.885339
  C      -7.409765     -6.899839      4.672261
  C      -8.759272     -6.628449      4.864960
  C      -9.324982     -5.496809      4.279122
  C      -8.474846     -4.678098      3.534150
  C      -8.980590     -3.460104      2.856857
  O     -10.132221     -3.085284      2.796974
  C      -7.894397     -2.622187      2.144667
  O      -7.535008     -2.669968      1.019082
  Br     -7.304565     -1.158323      3.413213
  N      -7.171717     -4.922793      3.331711
  C      -2.346215     -4.692066      5.873909
  C      -1.125996     -4.343901      6.497201
  C      -1.150690     -3.822905      7.786547
  C      -2.371777     -3.651220      8.438927
  C      -3.518816     -4.045428      7.747065
  C      -4.875457     -3.922956      8.334324
  O      -5.179296     -3.373776      9.371173
  C      -5.983222     -4.573276      7.473339
  O      -6.740801     -4.058357      6.721273
  Br     -6.122076     -6.503037      8.016597
  N      -3.517518     -4.564229      6.512493
  H      -2.907196     -3.183965     -1.032223
  H      -1.314612     -1.278077     -0.773999
  H      -0.625276     -0.538320      1.515317
  H      -6.957361     -7.755842      5.168304
  H      -9.362016     -7.292193      5.485668
  H     -10.379054     -5.242615      4.385033
  H      -0.178828     -4.427145      5.966654
  H      -0.217995     -3.530880      8.270485
  H      -2.449345     -3.235578      9.442990
  N      -4.899481     -3.518423      4.018492
  H      -5.605718     -2.856108      4.368154
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428764856286
  N      -3.954777     -4.517358      1.244357
  C      -3.784421     -5.683716      0.381433
  C      -2.626559     -6.508253      0.948781
  N      -2.894952     -6.760123      2.389516
  C      -3.878601     -7.857833      2.553985
  C      -4.743264     -7.584164      3.770745
  N      -5.269305     -6.220758      3.645748
  Mo     -3.940406     -4.754178      3.322372
  N      -2.432787     -5.160597      4.564110
  C      -1.244666     -5.723316      3.905951
  C      -1.668603     -7.002966      3.195621
  H      -0.469985     -5.964951      4.646454
  H      -0.807029     -4.995712      3.201310
  H      -1.909540     -7.755216      3.958353
  H      -0.857347     -7.403394      2.567898
  H      -5.553866     -8.324282      3.801690
  H      -4.161878     -7.674806      4.704533
  H      -4.522280     -7.882450      1.665769
  H      -3.367609     -8.831281      2.629352
  H      -3.565227     -5.383305     -0.654921
  H      -4.722841     -6.253750      0.359249
  H      -1.697532     -5.923355      0.874735
  H      -2.476581     -7.456829      0.405459
  C      -3.048829     -3.498501      1.119346
  C      -2.568442     -2.864797     -0.049740
  C      -1.691672     -1.804195      0.101648
  C      -1.300172     -1.384848      1.385374
  C      -1.809338     -2.058880      2.491359
  C      -1.501791     -1.612567      3.872735
  O      -2.169338     -1.856483      4.858616
  C      -0.217851     -0.793629      4.070407
  O      -0.087853      0.369956      4.242460
  Br      1.301448     -2.098887      4.159988
  N      -2.631417     -3.117425      2.348179
  C      -6.630316     -6.018116      3.885070
  C      -7.410019     -6.901528      4.669589
  C      -8.759420     -6.630675      4.863469
  C      -9.325340     -5.497329      4.281191
  C      -8.475289     -4.676493      3.538466
  C      -8.981529     -3.456739      2.864752
  O     -10.133087     -3.081507      2.806677
  C      -7.895540     -2.616273      2.155239
  O      -7.535288     -2.659271      1.029885
  Br     -7.307073     -1.156361      3.430716
  N      -7.172300     -4.920702      3.335055
  C      -2.347177     -4.691068      5.873768
  C      -1.127782     -4.342735      6.498532
  C      -1.154196     -3.822137      7.787985
  C      -2.376045     -3.650988      8.439052
  C      -3.522264     -4.045202      7.745760
  C      -4.879565     -3.923316      8.331473
  O      -5.184666     -3.374919      9.368361
  C      -5.985984     -4.575172      7.469979
  O      -6.745958     -4.061475      6.719645
  Br     -6.118294     -6.506649      8.010416
  N      -3.519301     -4.563660      6.511048
  H      -2.907131     -3.185533     -1.034124
  H      -1.314933     -1.279141     -0.776893
  H      -0.624929     -0.538850      1.512101
  H      -6.957952     -7.759089      5.163187
  H      -9.361936     -7.296235      5.482450
  H     -10.379344     -5.243400      4.388337
  H      -0.179892     -4.425758      5.969224
  H      -0.222128     -3.530100      8.273146
  H      -2.454796     -3.235703      9.443177
  N      -4.898832     -3.516651      4.014342
  H      -5.606155     -2.851901      4.357583
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428766560883
  N      -3.954168     -4.517465      1.244697
  C      -3.784179     -5.684059      0.382017
  C      -2.626528     -6.508728      0.949448
  N      -2.894834     -6.759992      2.390269
  C      -3.878593     -7.857502      2.555521
  C      -4.743039     -7.583149      3.772292
  N      -5.269527     -6.219949      3.646597
  Mo     -3.940509     -4.753338      3.322602
  N      -2.432469     -5.159572      4.563769
  C      -1.244371     -5.722352      3.905599
  C      -1.668362     -7.002553      3.196297
  H      -0.469315     -5.963067      4.645994
  H      -0.807338     -4.995107      3.200225
  H      -1.909215     -7.754250      3.959589
  H      -0.857331     -7.403504      2.568616
  H      -5.553459     -8.323473      3.803522
  H      -4.161775     -7.673259      4.706189
  H      -4.522397     -7.882630      1.667404
  H      -3.367658     -8.830946      2.631464
  H      -3.565001     -5.383867     -0.654396
  H      -4.722700     -6.253922      0.360063
  H      -1.697362     -5.924051      0.875183
  H      -2.476827     -7.457525      0.406427
  C      -3.048351     -3.498574      1.119154
  C      -2.568459     -2.865178     -0.050237
  C      -1.691968     -1.804220      0.100554
  C      -1.300332     -1.384333      1.384085
  C      -1.809091     -2.058125      2.490402
  C      -1.501264     -1.611479      3.871625
  O      -2.168734     -1.855175      4.857566
  C      -0.216929     -0.792944      4.069086
  O      -0.086632      0.370790      4.239780
  Br      1.301514     -2.098948      4.160841
  N      -2.630783     -3.117006      2.347753
  C      -6.630396     -6.017670      3.886202
  C      -7.410760     -6.902050      4.668993
  C      -8.760280     -6.631308      4.862299
  C      -9.325907     -5.497228      4.281199
  C      -8.475266     -4.675554      3.540012
  C      -8.980823     -3.454847      2.867620
  O     -10.131861     -3.077653      2.811870
  C      -7.895071     -2.616704      2.154841
  O      -7.536343     -2.662716      1.029099
  Br     -7.304361     -1.153380      3.425420
  N      -7.172271     -4.919722      3.337338
  C      -2.347123     -4.690729      5.873662
  C      -1.128036     -4.342024      6.498726
  C      -1.154852     -3.822756      7.788733
  C      -2.376827     -3.653090      8.439887
  C      -3.522737     -4.047163      7.746051
  C      -4.880223     -3.926344      8.331573
  O      -5.185628     -3.379400      9.369139
  C      -5.986260     -4.577655      7.469217
  O      -6.747385     -4.063311      6.720539
  Br     -6.115880     -6.510571      8.005851
  N      -3.519321     -4.564519      6.510860
  H      -2.907328     -3.186408     -1.034398
  H      -1.315572     -1.279338     -0.778214
  H      -0.625372     -0.538035      1.510384
  H      -6.959491     -7.760462      5.161852
  H      -9.363118     -7.297749      5.480021
  H     -10.379925     -5.243357      4.388288
  H      -0.180090     -4.423854      5.969335
  H      -0.223004     -3.530643      8.274255
  H      -2.455846     -3.238843      9.444446
  N      -4.898698     -3.514747      4.013091
  H      -5.605729     -2.848244      4.353348
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670637-VXBp/orca E -13891.428767624027
  N      -3.953422     -4.517582      1.244293
  C      -3.783469     -5.684414      0.381957
  C      -2.625988     -6.509099      0.949699
  N      -2.894514     -6.759750      2.390520
  C      -3.878553     -7.856980      2.556182
  C      -4.742727     -7.582163      3.773006
  N      -5.269555     -6.219059      3.646853
  Mo     -3.940391     -4.752681      3.322204
  N      -2.432703     -5.158739      4.563513
  C      -1.244413     -5.721776      3.905826
  C      -1.668217     -7.002193      3.196808
  H      -0.469601     -5.962160      4.646569
  H      -0.807263     -4.994702      3.200352
  H      -1.909108     -7.753762      3.960232
  H      -0.857082     -7.403279      2.569329
  H      -5.553048     -8.322592      3.804479
  H      -4.161514     -7.671963      4.706939
  H      -4.522502     -7.882154      1.668194
  H      -3.367803     -8.830500      2.632311
  H      -3.564137     -5.384519     -0.654527
  H      -4.722019     -6.254279      0.360096
  H      -1.696678     -5.924623      0.875417
  H      -2.476437     -7.458088      0.406973
  C      -3.047425     -3.498805      1.118425
  C      -2.567545     -2.865885     -0.051161
  C      -1.691039     -1.804867      0.099243
  C      -1.299251     -1.384697      1.382614
  C      -1.807896     -2.058213      2.489127
  C      -1.499395     -1.611646      3.870242
  O      -2.166558     -1.855201      4.856381
  C      -0.215091     -0.792597      4.067013
  O      -0.085318      0.371179      4.237683
  Br      1.303663     -2.098343      4.157325
  N      -2.629827     -3.116888      2.346875
  C      -6.630337     -6.017244      3.886828
  C      -7.410530     -6.902376      4.669006
  C      -8.760331     -6.632582      4.861668
  C      -9.326455     -5.498699      4.280737
  C      -8.475814     -4.675971      3.540621
  C      -8.981687     -3.454918      2.869260
  O     -10.132988     -3.078556      2.812665
  C      -7.896088     -2.614310      2.159258
  O      -7.536928     -2.656779      1.033525
  Br     -7.306698     -1.153793      3.433859
  N      -7.172604     -4.919184      3.338611
  C      -2.347858     -4.690322      5.873610
  C      -1.129011     -4.341778      6.499177
  C      -1.156172     -3.823345      7.789505
  C      -2.378358     -3.654162      8.440334
  C      -3.524050     -4.047736      7.745877
  C      -4.881722     -3.927017      8.331116
  O      -5.187142     -3.380599      9.368965
  C      -5.987559     -4.578582      7.468794
  O      -6.749627     -4.064364      6.721016
  Br     -6.114883     -6.512058      8.004043
  N      -3.520345     -4.564484      6.510407
  H      -2.906455     -3.187455     -1.035186
  H      -1.314666     -1.280209     -0.779642
  H      -0.624172     -0.538457      1.508617
  H      -6.959185     -7.760655      5.161995
  H      -9.362885     -7.299694      5.478950
  H     -10.380664     -5.245500      4.387457
  H      -0.180988     -4.423156      5.969856
  H      -0.224469     -3.531594      8.275538
  H      -2.457615     -3.240535      9.445139
  N      -4.898789     -3.513312      4.011050
  H      -5.605867     -2.845075      4.347887
