71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -13995.875590151347
  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      -2.319011     -2.740933      5.341266
  H      -3.790625     -2.185332      5.759278
  H      -3.082435     -1.663310      4.389959
  N      -5.408565     -3.358691      5.434184
  N      -6.253499     -2.872540      6.466726
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -13997.900188008898
  N      -4.170754     -4.759830      2.006699
  C      -4.284706     -5.987227      1.269203
  C      -2.885329     -6.685864      1.255546
  N      -2.431217     -7.076477      2.544680
  C      -3.194127     -8.048870      3.259579
  C      -3.879096     -7.434226      4.502743
  N      -4.527346     -6.189378      4.148222
  Mo     -4.141442     -4.089169      3.885498
  N      -2.380239     -4.772539      4.303526
  C      -1.183811     -5.124426      3.572006
  C      -1.202687     -6.612735      3.106754
  H      -0.292098     -4.961570      4.180900
  H      -1.125241     -4.460914      2.706250
  H      -0.964174     -7.248034      3.961748
  H      -0.395259     -6.705853      2.370949
  H      -4.612780     -8.135788      4.900356
  H      -3.129705     -7.261989      5.284144
  H      -3.953656     -8.467271      2.597991
  H      -2.550047     -8.864245      3.607340
  H      -4.575622     -5.795555      0.234592
  H      -5.043029     -6.628189      1.724379
  H      -2.159569     -6.008177      0.800875
  H      -2.993151     -7.568564      0.611582
  C      -3.606019     -3.695789      1.381002
  C      -3.606236     -3.333682      0.027698
  C      -2.993562     -2.145722     -0.319815
  C      -2.358954     -1.379441      0.653862
  C      -2.373127     -1.805317      1.979003
  C      -1.566074     -1.177076      3.036776
  O      -1.178717     -1.829098      4.009175
  C      -1.254677      0.263017      2.923161
  O      -1.385744      1.033963      2.020268
  Br     -0.553231      0.905759      4.654868
  N      -3.020130     -2.942066      2.328600
  C      -5.865153     -6.073226      4.209189
  C      -6.902879     -6.985662      4.446074
  C      -8.198185     -6.521804      4.330870
  C      -8.443657     -5.197855      3.973814
  C      -7.371395     -4.337450      3.778593
  C      -7.590531     -2.935127      3.374468
  O      -8.701239     -2.434976      3.205308
  C      -6.372533     -2.193434      3.199527
  O      -5.211229     -2.620290      3.397251
  Br     -6.558970     -0.358282      2.692852
  N      -6.110548     -4.776241      3.934416
  C      -2.514514     -5.030408      5.628112
  C      -1.617366     -5.545704      6.570212
  C      -2.097404     -5.815394      7.838278
  C      -3.439179     -5.595187      8.130371
  C      -4.278940     -5.038770      7.168967
  C      -5.698677     -4.834638      7.524343
  O      -6.238092     -5.474931      8.420706
  C      -6.440668     -3.802698      6.789907
  O      -5.965219     -3.003438      5.975012
  Br     -8.333204     -3.798773      7.237138
  N      -3.809804     -4.738144      5.941623
  H      -4.098066     -3.941867     -0.712683
  H      -2.988446     -1.817574     -1.347373
  H      -1.833313     -0.478560      0.386540
  H      -6.704495     -8.014258      4.694071
  H      -9.026793     -7.191414      4.499937
  H      -9.441972     -4.814218      3.841392
  H      -0.590343     -5.729228      6.302735
  H      -1.440641     -6.220644      8.591484
  H      -3.859914     -5.838313      9.092570
  N      -3.233378     -2.491921      4.964651
  H      -2.320014     -2.739741      5.342241
  H      -3.793802     -2.187346      5.760018
  H      -3.084469     -1.662935      4.391630
  N      -5.404837     -3.366764      5.419033
  N      -6.275113     -2.870478      6.479595
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -13999.333938666259
  N      -4.169082     -4.758753      2.004767
  C      -4.283010     -5.986578      1.267493
  C      -2.883974     -6.686140      1.255386
  N      -2.430972     -7.076887      2.545396
  C      -3.195121     -8.049035      3.259468
  C      -3.881503     -7.434123      4.501620
  N      -4.529114     -6.188979      4.146356
  Mo     -4.141328     -4.088067      3.884400
  N      -2.380421     -4.772757      4.305589
  C      -1.183468     -5.125420      3.574904
  C      -1.202567     -6.613645      3.109058
  H      -0.292125     -4.963074      4.184792
  H      -1.123821     -4.461784      2.709321
  H      -0.965139     -7.249286      3.964288
  H      -0.394261     -6.707061      2.373945
  H      -4.616039     -8.135584      4.898323
  H      -3.133038     -7.262117      5.284094
  H      -3.954107     -8.467215      2.596887
  H      -2.551627     -8.864861      3.607983
  H      -4.572952     -5.794926      0.232427
  H      -5.042139     -6.627091      1.722133
  H      -2.157435     -6.008843      0.801163
  H      -2.991571     -7.569112      0.611339
  C      -3.603342     -3.695431      1.379433
  C      -3.602326     -3.333493      0.025902
  C      -2.988810     -2.146153     -0.322403
  C      -2.353919     -1.379687      0.650516
  C      -2.368080     -1.804060      1.976430
  C      -1.558395     -1.172142      3.030434
  O      -1.167160     -1.820583      4.005497
  C      -1.248166      0.267748      2.909864
  O      -1.382454      1.035153      2.003370
  Br     -0.541753      0.919277      4.636940
  N      -3.017177     -2.941232      2.327346
  C      -5.866949     -6.072046      4.205223
  C      -6.905633     -6.984213      4.440429
  C      -8.201105     -6.520313      4.322894
  C      -8.446575     -5.196513      3.964644
  C      -7.374178     -4.335393      3.770511
  C      -7.594685     -2.933136      3.362778
  O      -8.708187     -2.436727      3.191083
  C      -6.376312     -2.189183      3.189504
  O      -5.212530     -2.617203      3.391207
  Br     -6.562422     -0.353711      2.678763
  N      -6.112283     -4.774970      3.929589
  C      -2.515831     -5.030450      5.629564
  C      -1.616658     -5.546299      6.569855
  C      -2.092970     -5.817296      7.838267
  C      -3.433971     -5.598416      8.132651
  C      -4.277372     -5.041053      7.174283
  C      -5.696299     -4.845826      7.542954
  O      -6.219050     -5.499996      8.440412
  C      -6.464585     -3.814586      6.829278
  O      -5.958667     -2.999651      5.961139
  Br     -8.357035     -3.824936      7.287524
  N      -3.811038     -4.738347      5.943853
  H      -4.094282     -3.941869     -0.714552
  H      -2.983231     -1.818810     -1.350458
  H      -1.827430     -0.479330      0.382292
  H      -6.707743     -8.013006      4.688959
  H      -9.029997     -7.190250      4.490749
  H      -9.445098     -4.813561      3.829831
  H      -0.589940     -5.729254      6.299913
  H      -1.434497     -6.223275      8.589997
  H      -3.852339     -5.843705      9.095598
  N      -3.232525     -2.490809      4.964980
  H      -2.319605     -2.739644      5.343216
  H      -3.792277     -2.184773      5.759986
  H      -3.082374     -1.662097      4.391573
  N      -5.409701     -3.360448      5.426687
  N      -6.314765     -2.847001      6.543395
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14000.139047708690
  N      -4.166358     -4.758851      2.001205
  C      -4.280195     -5.987301      1.264282
  C      -2.881802     -6.687984      1.252763
  N      -2.428836     -7.078609      2.543947
  C      -3.193995     -8.050513      3.258518
  C      -3.881463     -7.434724      4.499556
  N      -4.529195     -6.189938      4.143877
  Mo     -4.139946     -4.087870      3.882438
  N      -2.376781     -4.774442      4.305634
  C      -1.179871     -5.127201      3.574617
  C      -1.199599     -6.615296      3.108239
  H      -0.288186     -4.965098      4.185037
  H      -1.119615     -4.463133      2.709010
  H      -0.962477     -7.251234      3.963982
  H      -0.390524     -6.709255      2.373038
  H      -4.616783     -8.136257      4.896273
  H      -3.133338     -7.262434      5.282792
  H      -3.953129     -8.469041      2.595518
  H      -2.550575     -8.866989      3.607904
  H      -4.569747     -5.795658      0.228553
  H      -5.040031     -6.627385      1.718890
  H      -2.154592     -6.010877      0.798286
  H      -2.989702     -7.571570      0.608284
  C      -3.599774     -3.695478      1.376610
  C      -3.598201     -3.333365      0.022950
  C      -2.984188     -2.145915     -0.326325
  C      -2.348417     -1.379023      0.645613
  C      -2.361174     -1.801742      1.972737
  C      -1.545866     -1.164625      3.020466
  O      -1.146388     -1.809530      3.998391
  C      -1.238083      0.275784      2.889718
  O      -1.379727      1.037976      1.977715
  Br     -0.520533      0.941531      4.608429
  N      -3.012744     -2.940326      2.324935
  C      -5.867019     -6.072607      4.201614
  C      -6.906347     -6.985054      4.435813
  C      -8.202230     -6.520124      4.317130
  C      -8.447476     -5.195465      3.959254
  C      -7.374651     -4.334388      3.766503
  C      -7.594640     -2.930978      3.361144
  O      -8.709967     -2.433949      3.189718
  C      -6.376921     -2.186385      3.188226
  O      -5.211256     -2.612802      3.388988
  Br     -6.564050     -0.351138      2.679748
  N      -6.113152     -4.775350      3.926138
  C      -2.515023     -5.031799      5.630338
  C      -1.616614     -5.548496      6.571375
  C      -2.094478     -5.819927      7.839626
  C      -3.436493     -5.601696      8.134859
  C      -4.281781     -5.042645      7.178680
  C      -5.705022     -4.855025      7.557044
  O      -6.212587     -5.526265      8.452315
  C      -6.500140     -3.827505      6.870453
  O      -5.975658     -2.985018      5.968851
  Br     -8.391760     -3.854581      7.340874
  N      -3.811357     -4.739388      5.945937
  H      -4.090796     -3.942288     -0.717677
  H      -2.978794     -1.819137     -1.355359
  H      -1.821004     -0.478899      0.376055
  H      -6.708631     -8.014627      4.684396
  H      -9.032021     -7.190378      4.484276
  H      -9.446260     -4.811609      3.824217
  H      -0.589038     -5.731982      6.302010
  H      -1.435645     -6.227036      8.591466
  H      -3.854533     -5.849042      9.098104
  N      -3.230956     -2.487724      4.966092
  H      -2.318255     -2.736382      5.345330
  H      -3.791275     -2.180985      5.761009
  H      -3.080453     -1.659022      4.392787
  N      -5.409518     -3.358797      5.422960
  N      -6.368900     -2.815169      6.608853
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14000.686531345791
  N      -4.163443     -4.758607      1.997254
  C      -4.277340     -5.988003      1.260945
  C      -2.879798     -6.690289      1.250244
  N      -2.426801     -7.080746      2.542930
  C      -3.193253     -8.052254      3.258042
  C      -3.882129     -7.435348      4.497598
  N      -4.530019     -6.190895      4.141330
  Mo     -4.138550     -4.087054      3.880596
  N      -2.372612     -4.776484      4.306971
  C      -1.175829     -5.129699      3.575517
  C      -1.196536     -6.617560      3.108184
  H      -0.283705     -4.968169      4.186656
  H      -1.114736     -4.465011      2.710028
  H      -0.959938     -7.254018      3.964480
  H      -0.386480     -6.712239      2.372923
  H      -4.618475     -8.136958      4.894243
  H      -3.134537     -7.262725      5.281859
  H      -3.952527     -8.471171      2.594458
  H      -2.549988     -8.869576      3.608503
  H      -4.566447     -5.796442      0.224388
  H      -5.038099     -6.627429      1.715602
  H      -2.151712     -6.013572      0.795366
  H      -2.988148     -7.574691      0.605332
  C      -3.595676     -3.695114      1.373483
  C      -3.593376     -3.332839      0.019655
  C      -2.978584     -2.145310     -0.330774
  C      -2.341737     -1.377952      0.640001
  C      -2.352851     -1.798615      1.968703
  C      -1.531157     -1.155432      3.009034
  O      -1.122140     -1.796087      3.990625
  C      -1.226337      0.285423      2.866297
  O      -1.376476      1.041420      1.947860
  Br     -0.496032      0.968156      4.575108
  N      -3.007508     -2.938817      2.322385
  C      -5.867764     -6.072898      4.197342
  C      -6.908106     -6.985621      4.430108
  C      -8.204553     -6.519702      4.309558
  C      -8.449997     -5.194195      3.951481
  C      -7.376972     -4.332594      3.760216
  C      -7.597511     -2.928037      3.355448
  O      -8.716394     -2.432755      3.183515
  C      -6.380575     -2.181260      3.183107
  O      -5.211283     -2.606220      3.384480
  Br     -6.569222     -0.346154      2.674878
  N      -6.115152     -4.775375      3.921634
  C      -2.514111     -5.033491      5.632098
  C      -1.615931     -5.551485      6.573532
  C      -2.094500     -5.823802      7.841795
  C      -3.437503     -5.606744      8.138333
  C      -4.285142     -5.045680      7.184799
  C      -5.712777     -4.867845      7.573810
  O      -6.203587     -5.558847      8.465946
  C      -6.535761     -3.843973      6.916541
  O      -5.996090     -2.964840      5.982422
  Br     -8.426819     -3.894858      7.402764
  N      -3.811254     -4.741003      5.949488
  H      -4.086795     -3.942390     -0.721191
  H      -2.973345     -1.819227     -1.361004
  H      -1.813145     -0.478135      0.368860
  H      -6.710611     -8.016086      4.678994
  H      -9.035264     -7.190577      4.475737
  H      -9.449305     -4.809926      3.815388
  H      -0.587496     -5.735517      6.304095
  H      -1.434918     -6.232430      8.593480
  H      -3.854902     -5.856981      9.101974
  N      -3.228482     -2.483205      4.967776
  H      -2.315964     -2.732089      5.347984
  H      -3.788627     -2.174848      5.762614
  H      -3.077351     -1.654719      4.394030
  N      -5.412496     -3.353031      5.425372
  N      -6.423857     -2.779389      6.679801
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14001.064527746628
  N      -4.160135     -4.758309      1.992348
  C      -4.274031     -5.988936      1.256920
  C      -2.877579     -6.693165      1.247056
  N      -2.424318     -7.083349      2.541499
  C      -3.192115     -8.054415      3.257506
  C      -3.882635     -7.436197      4.495325
  N      -4.531048     -6.192327      4.138421
  Mo     -4.136977     -4.086197      3.878454
  N      -2.367433     -4.779046      4.308567
  C      -1.170967     -5.132676      3.576291
  C      -1.192775     -6.620208      3.107692
  H      -0.278203     -4.971782      4.188144
  H      -1.109093     -4.467157      2.710992
  H      -0.956598     -7.257308      3.964594
  H      -0.381636     -6.715693      2.372235
  H      -4.620046     -8.137982      4.892084
  H      -3.135590     -7.263006      5.280684
  H      -3.951609     -8.473969      2.593361
  H      -2.548878     -8.872661      3.609208
  H      -4.562774     -5.797517      0.219393
  H      -5.035800     -6.627602      1.711762
  H      -2.148516     -6.016917      0.791556
  H      -2.986513     -7.578573      0.601651
  C      -3.591178     -3.694676      1.369601
  C      -3.588206     -3.332206      0.015626
  C      -2.972618     -2.144402     -0.335899
  C      -2.334638     -1.376551      0.633784
  C      -2.343831     -1.795094      1.964284
  C      -1.515270     -1.145739      2.996710
  O      -1.095842     -1.782324      3.981869
  C      -1.213732      0.295630      2.841641
  O      -1.373197      1.045142      1.916711
  Br     -0.469366      0.996481      4.539720
  N      -3.001729     -2.937092      2.319259
  C      -5.868601     -6.073639      4.192568
  C      -6.910131     -6.986729      4.423823
  C      -8.207178     -6.519630      4.301241
  C      -8.453035     -5.193075      3.942928
  C      -7.379951     -4.330750      3.753240
  C      -7.601313     -2.924806      3.349156
  O      -8.724395     -2.432221      3.176938
  C      -6.385581     -2.175094      3.177160
  O      -5.211927     -2.598019      3.379077
  Br     -6.576352     -0.340209      2.669255
  N      -6.117710     -4.775766      3.916613
  C      -2.512812     -5.035625      5.634216
  C      -1.615074     -5.555196      6.576337
  C      -2.094897     -5.828410      7.844572
  C      -3.439118     -5.612295      8.142501
  C      -4.289032     -5.048891      7.191709
  C      -5.721741     -4.880031      7.591878
  O      -6.195179     -5.591294      8.480372
  C      -6.572254     -3.860128      6.965093
  O      -6.022339     -2.941234      6.002680
  Br     -8.461969     -3.937393      7.470186
  N      -3.810889     -4.743009      5.953926
  H      -4.082572     -3.942508     -0.725530
  H      -2.967567     -1.818924     -1.367497
  H      -1.804749     -0.476951      0.361050
  H      -6.712844     -8.018258      4.673072
  H      -9.038941     -7.191284      4.466429
  H      -9.453036     -4.808385      3.805732
  H      -0.585546     -5.739959      6.307057
  H      -1.434629     -6.238775      8.596320
  H      -3.855950     -5.865377      9.106685
  N      -3.225345     -2.477466      4.969846
  H      -2.312900     -2.726613      5.350992
  H      -3.785077     -2.167113      5.764692
  H      -3.073660     -1.649277      4.395376
  N      -5.416599     -3.346744      5.429385
  N      -6.480763     -2.743139      6.754906
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14001.332326613428
  N      -4.156519     -4.757804      1.986322
  C      -4.270349     -5.990061      1.252214
  C      -2.875309     -6.696701      1.243325
  N      -2.421551     -7.086407      2.539822
  C      -3.190758     -8.056906      3.257153
  C      -3.883285     -7.437094      4.492853
  N      -4.532685     -6.194140      4.135173
  Mo     -4.135407     -4.085065      3.875998
  N      -2.361338     -4.782086      4.310767
  C      -1.165462     -5.136160      3.577218
  C      -1.188493     -6.623225      3.106949
  H      -0.271836     -4.975994      4.189783
  H      -1.102870     -4.469559      2.712223
  H      -0.952641     -7.261111      3.964508
  H      -0.376141     -6.719640      2.371187
  H      -4.621796     -8.139159      4.889941
  H      -3.136870     -7.262995      5.279416
  H      -3.950502     -8.477431      2.592457
  H      -2.547426     -8.876124      3.610355
  H      -4.558791     -5.798928      0.213542
  H      -5.033255     -6.627785      1.707416
  H      -2.145118     -6.021089      0.786926
  H      -2.984978     -7.583357      0.597428
  C      -3.586314     -3.694058      1.364794
  C      -3.582672     -3.331421      0.010682
  C      -2.966220     -2.143186     -0.341825
  C      -2.327099     -1.374825      0.626904
  C      -2.334169     -1.791154      1.959430
  C      -1.498435     -1.135756      2.983627
  O      -1.068058     -1.768657      3.972013
  C      -1.200330      0.306175      2.816408
  O      -1.369654      1.049185      1.885286
  Br     -0.440795      1.025679      4.503287
  N      -2.995447     -2.935009      2.315415
  C      -5.869899     -6.074700      4.187165
  C      -6.912905     -6.988214      4.416773
  C      -8.210513     -6.519731      4.291784
  C      -8.456984     -5.191967      3.932986
  C      -7.383984     -4.328671      3.744977
  C      -7.606438     -2.921155      3.341151
  O      -8.734487     -2.432788      3.168650
  C      -6.392351     -2.167522      3.169312
  O      -5.213640     -2.587667      3.372060
  Br     -6.585890     -0.332934      2.661266
  N      -6.121270     -4.776409      3.910792
  C      -2.511198     -5.038117      5.636959
  C      -1.613805     -5.559497      6.579878
  C      -2.095008     -5.833629      7.848083
  C      -3.440530     -5.618310      8.147659
  C      -4.292810     -5.052414      7.199768
  C      -5.730989     -4.892208      7.612215
  O      -6.186144     -5.623793      8.496806
  C      -6.609190     -3.877132      7.016911
  O      -6.051995     -2.915061      6.027370
  Br     -8.496696     -3.984147      7.543884
  N      -3.810162     -4.745424      5.959663
  H      -4.078102     -3.942606     -0.730879
  H      -2.961303     -1.818227     -1.374972
  H      -1.795731     -0.475376      0.352625
  H      -6.715871     -8.020967      4.666564
  H      -9.043477     -7.192316      4.455908
  H      -9.457857     -4.806922      3.794384
  H      -0.582998     -5.745117      6.310731
  H      -1.433956     -6.245883      8.600024
  H      -3.856674     -5.874229      9.112620
  N      -3.221465     -2.470016      4.972299
  H      -2.308956     -2.719526      5.354322
  H      -3.780528     -2.157227      5.767148
  H      -3.069253     -1.642314      4.396658
  N      -5.422712     -3.338995      5.436358
  N      -6.538192     -2.706980      6.834130
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14001.523347146669
  N      -4.152590     -4.757015      1.978862
  C      -4.266197     -5.991376      1.246714
  C      -2.872968     -6.700919      1.239014
  N      -2.418450     -7.089798      2.537804
  C      -3.189037     -8.059552      3.257002
  C      -3.884042     -7.437833      4.490103
  N      -4.535081     -6.196315      4.131464
  Mo     -4.133955     -4.083613      3.873069
  N      -2.354413     -4.785519      4.313587
  C      -1.159510     -5.139992      3.578183
  C      -1.183721     -6.626402      3.105769
  H      -0.264784     -4.980581      4.191392
  H      -1.096371     -4.472015      2.713630
  H      -0.948015     -7.265202      3.963996
  H      -0.370047     -6.723828      2.369608
  H      -4.623583     -8.140319      4.887814
  H      -3.138384     -7.262337      5.277958
  H      -3.948991     -8.481524      2.591790
  H      -2.545456     -8.879690      3.612029
  H      -4.554426     -5.800782      0.206724
  H      -5.030356     -6.627928      1.702505
  H      -2.141506     -6.026168      0.781374
  H      -2.983496     -7.589081      0.592711
  C      -3.581168     -3.693293      1.358736
  C      -3.576852     -3.330583      0.004434
  C      -2.959517     -2.141902     -0.348888
  C      -2.319316     -1.373001      0.619145
  C      -2.324236     -1.787047      1.953797
  C      -1.481338     -1.126212      2.969891
  O      -1.040285     -1.756261      3.960483
  C      -1.186306      0.316387      2.791903
  O      -1.365351      1.053462      1.855604
  Br     -0.410982      1.053485      4.467955
  N      -2.988809     -2.932550      2.310460
  C      -5.871804     -6.076150      4.180982
  C      -6.916590     -6.990120      4.408818
  C      -8.214596     -6.520032      4.280998
  C      -8.461744     -5.190960      3.921448
  C      -7.388886     -4.326590      3.735267
  C      -7.612339     -2.917293      3.331374
  O      -8.745674     -2.434643      3.158648
  C      -6.400417     -2.158794      3.159491
  O      -5.216497     -2.575053      3.363217
  Br     -6.597450     -0.324613      2.651046
  N      -6.126003     -4.777447      3.903985
  C      -2.509310     -5.040847      5.640377
  C      -1.612132     -5.564184      6.584177
  C      -2.094923     -5.839132      7.852260
  C      -3.441742     -5.624309      8.153656
  C      -4.296433     -5.055838      7.208756
  C      -5.740282     -4.903580      7.635129
  O      -6.175775     -5.655220      8.515803
  C      -6.646463     -3.894368      7.072536
  O      -6.084864     -2.886872      6.056149
  Br     -8.530075     -4.034184      7.624778
  N      -3.809032     -4.748109      5.966730
  H      -4.073417     -3.942806     -0.737591
  H      -2.954593     -1.817400     -1.383728
  H      -1.786237     -0.473677      0.343464
  H      -6.719896     -8.024219      4.659367
  H      -9.048925     -7.193620      4.443983
  H      -9.463595     -4.805540      3.781119
  H      -0.579871     -5.750777      6.315209
  H      -1.433065     -6.253327      8.604590
  H      -3.857052     -5.882834      9.119653
  N      -3.216952     -2.460553      4.975071
  H      -2.304220     -2.710467      5.357894
  H      -3.775403     -2.145150      5.769835
  H      -3.064309     -1.633605      4.397850
  N      -5.430888     -3.330038      5.446136
  N      -6.595545     -2.672381      6.917934
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14001.659952163453
  N      -4.148381     -4.755685      1.969803
  C      -4.261479     -5.992677      1.240448
  C      -2.870517     -6.705616      1.234327
  N      -2.415039     -7.093190      2.535558
  C      -3.186911     -8.061991      3.257133
  C      -3.885044     -7.438091      4.487000
  N      -4.538531     -6.198697      4.127181
  Mo     -4.132892     -4.081704      3.869709
  N      -2.347101     -4.789137      4.317417
  C      -1.153637     -5.143877      3.579517
  C      -1.178695     -6.629350      3.104290
  H      -0.257622     -4.985222      4.193290
  H      -1.090177     -4.474158      2.715625
  H      -0.942939     -7.269227      3.963096
  H      -0.363562     -6.727745      2.367752
  H      -4.625447     -8.141192      4.885586
  H      -3.140422     -7.260604      5.276302
  H      -3.946852     -8.485985      2.591373
  H      -2.542953     -8.882879      3.614380
  H      -4.549530     -5.802997      0.198978
  H      -5.027014     -6.627765      1.697047
  H      -2.137621     -6.032017      0.775117
  H      -2.981936     -7.595515      0.587801
  C      -3.575856     -3.692308      1.351282
  C      -3.570805     -3.329640     -0.003440
  C      -2.952683     -2.140822     -0.357503
  C      -2.311435     -1.371348      0.610113
  C      -2.314344     -1.783058      1.946771
  C      -1.464110     -1.117596      2.954939
  O      -1.013105     -1.745494      3.945767
  C      -1.171143      0.326022      2.768304
  O      -1.359441      1.057951      1.828448
  Br     -0.379168      1.078198      4.434224
  N      -2.981978     -2.929573      2.304067
  C      -5.874661     -6.077959      4.173716
  C      -6.921525     -6.992323      4.399467
  C      -8.219698     -6.520429      4.268196
  C      -8.467423     -5.190150      3.907598
  C      -7.394563     -4.324758      3.723570
  C      -7.618461     -2.913556      3.319195
  O      -8.756789     -2.437901      3.146025
  C      -6.409082     -2.149265      3.147309
  O      -5.220540     -2.560189      3.352292
  Br     -6.610387     -0.315633      2.638099
  N      -6.132187     -4.778951      3.895842
  C      -2.507458     -5.043677      5.644851
  C      -1.610189     -5.569030      6.589383
  C      -2.094641     -5.844699      7.857172
  C      -3.442577     -5.630052      8.160455
  C      -4.299777     -5.058971      7.218603
  C      -5.749039     -4.914138      7.661357
  O      -6.162451     -5.685828      8.538309
  C      -6.683744     -3.912092      7.133348
  O      -6.120542     -2.857104      6.088965
  Br     -8.560933     -4.088201      7.715173
  N      -3.807595     -4.750967      5.975335
  H      -4.068536     -3.943069     -0.745874
  H      -2.947565     -1.816841     -1.394121
  H      -1.776323     -0.472263      0.333173
  H      -6.725325     -8.027810      4.651022
  H      -9.055536     -7.195003      4.429836
  H      -9.470237     -4.804311      3.765049
  H      -0.576386     -5.756612      6.320576
  H      -1.432001     -6.260794      8.610065
  H      -3.856841     -5.890862      9.127709
  N      -3.212347     -2.448966      4.978444
  H      -2.299320     -2.699333      5.362032
  H      -3.770878     -2.131330      5.772842
  H      -3.059383     -1.623042      4.399467
  N      -5.441552     -3.319782      5.459468
  N      -6.651670     -2.641161      7.007382
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14001.757736149570
  N      -4.143895     -4.753648      1.958953
  C      -4.256104     -5.993847      1.233481
  C      -2.867927     -6.710673      1.229554
  N      -2.411405     -7.096271      2.533239
  C      -3.184391     -8.063821      3.257707
  C      -3.886406     -7.437445      4.483556
  N      -4.543206     -6.201002      4.122200
  Mo     -4.132414     -4.079182      3.865764
  N      -2.339996     -4.792621      4.322440
  C      -1.148514     -5.147475      3.581402
  C      -1.173756     -6.631674      3.102631
  H      -0.251089     -4.989521      4.195594
  H      -1.085039     -4.475625      2.718450
  H      -0.937739     -7.272780      3.961826
  H      -0.357017     -6.730867      2.365903
  H      -4.627380     -8.141346      4.883286
  H      -3.143243     -7.257264      5.274488
  H      -3.943889     -8.490516      2.591321
  H      -2.540014     -8.885143      3.617680
  H      -4.543945     -5.805643      0.190402
  H      -5.023166     -6.627070      1.691119
  H      -2.133400     -6.038650      0.768453
  H      -2.980184     -7.602500      0.583147
  C      -3.570442     -3.691136      1.342197
  C      -3.564545     -3.328723     -0.013267
  C      -2.945827     -2.140158     -0.368005
  C      -2.303682     -1.370094      0.599579
  C      -2.304962     -1.779657      1.937926
  C      -1.447245     -1.111024      2.938838
  O      -0.987492     -1.737682      3.927240
  C      -1.154732      0.334352      2.746657
  O      -1.351369      1.062488      1.805444
  Br     -0.345366      1.097117      4.403848
  N      -2.975210     -2.926193      2.295887
  C      -5.878674     -6.079953      4.165106
  C      -6.927855     -6.994475      4.388383
  C      -8.225911     -6.520570      4.252895
  C      -8.473977     -5.189434      3.890878
  C      -7.400747     -4.323250      3.709389
  C      -7.624191     -2.910302      3.304091
  O      -8.766626     -2.442297      3.129885
  C      -6.417428     -2.139501      3.132391
  O      -5.225535     -2.543303      3.338955
  Br     -6.624039     -0.306755      2.621681
  N      -6.139800     -4.780803      3.885982
  C      -2.505955     -5.046302      5.650500
  C      -1.608096     -5.573556      6.595370
  C      -2.094045     -5.849816      7.862682
  C      -3.442734     -5.635016      8.167850
  C      -4.302636     -5.061410      7.229050
  C      -5.756518     -4.923801      7.691269
  O      -6.144374     -5.715790      8.564645
  C      -6.720458     -3.930545      7.200428
  O      -6.158778     -2.825956      6.125607
  Br     -8.587427     -4.147052      7.817120
  N      -3.806002     -4.753698      5.985392
  H      -4.063363     -3.943538     -0.755933
  H      -2.940247     -1.816793     -1.406349
  H      -1.766198     -0.471461      0.321633
  H      -6.732399     -8.031260      4.641269
  H      -9.063347     -7.195979      4.412946
  H      -9.477594     -4.803145      3.745521
  H      -0.572815     -5.762018      6.326573
  H      -1.430671     -6.267603      8.616240
  H      -3.855629     -5.897675      9.136517
  N      -3.208392     -2.435285      4.982268
  H      -2.295149     -2.686217      5.366604
  H      -3.768342     -2.116302      5.775813
  H      -3.055245     -1.610600      4.401440
  N      -5.455205     -3.307951      5.476920
  N      -6.705146     -2.615333      7.103080
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14001.828270541742
  N      -4.139150     -4.750858      1.946326
  C      -4.250066     -5.994839      1.226037
  C      -2.865230     -6.716035      1.225096
  N      -2.407749     -7.098831      2.531110
  C      -3.181657     -8.064705      3.258956
  C      -3.888304     -7.435510      4.479922
  N      -4.549182     -6.202869      4.116507
  Mo     -4.132655     -4.075956      3.861100
  N      -2.333816     -4.795634      4.328694
  C      -1.144883     -5.150483      3.583957
  C      -1.169335     -6.633062      3.100980
  H      -0.245992     -4.993108      4.198315
  H      -1.081774     -4.476126      2.722275
  H      -0.932843     -7.275528      3.960279
  H      -0.350843     -6.732736      2.364433
  H      -4.629457     -8.140344      4.881103
  H      -3.147131     -7.251915      5.272665
  H      -3.940078     -8.494818      2.591811
  H      -2.536979     -8.886029      3.622272
  H      -4.537585     -5.808852      0.181270
  H      -5.018863     -6.625682      1.684932
  H      -2.128817     -6.046166      0.761821
  H      -2.978223     -7.609903      0.579297
  C      -3.564900     -3.689855      1.331380
  C      -3.557942     -3.328005     -0.025176
  C      -2.938787     -2.140009     -0.380433
  C      -2.296079     -1.369353      0.587624
  C      -2.296445     -1.777233      1.927193
  C      -1.431336     -1.107601      2.922180
  O      -0.964321     -1.734367      3.905520
  C      -1.137570      0.340470      2.728033
  O      -1.341406      1.066612      1.787722
  Br     -0.310514      1.108060      4.378531
  N      -2.968730     -2.922659      2.285767
  C      -5.883941     -6.081815      4.155071
  C      -6.935598     -6.996124      4.375479
  C      -8.233184     -6.520039      4.234978
  C      -8.481229     -5.188572      3.871150
  C      -7.407038     -4.322003      3.692604
  C      -7.629002     -2.907777      3.286085
  O      -8.774242     -2.447184      3.109944
  C      -6.424563     -2.130130      3.114925
  O      -5.230934     -2.524947      3.323294
  Br     -6.637928     -0.298834      2.601511
  N      -6.148519     -4.782688      3.874236
  C      -2.505137     -5.048384      5.657193
  C      -1.605982     -5.577197      6.601736
  C      -2.092913     -5.853877      7.868475
  C      -3.441845     -5.638607      8.175447
  C      -4.304714     -5.062737      7.239560
  C      -5.761790     -4.932646      7.724345
  O      -6.120030     -5.745280      8.593858
  C      -6.755676     -3.949972      7.273670
  O      -6.199381     -2.793387      6.164953
  Br     -8.606846     -4.211278      7.930833
  N      -3.804565     -4.755894      5.996453
  H      -4.057628     -3.944351     -0.767822
  H      -2.932328     -1.817328     -1.420297
  H      -1.755873     -0.471446      0.309082
  H      -6.741206     -8.033977      4.630071
  H      -9.072232     -7.196005      4.393211
  H      -9.485346     -4.801805      3.722417
  H      -0.569491     -5.766287      6.332579
  H      -1.428844     -6.272949      8.622700
  H      -3.852932     -5.902578      9.145602
  N      -3.205912     -2.419816      4.986274
  H      -2.292680     -2.671476      5.371368
  H      -3.769160     -2.100821      5.778244
  H      -3.052750     -1.596508      4.403523
  N      -5.472157     -3.294319      5.498432
  N      -6.754296     -2.597073      7.204348
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14001.880272642466
  N      -4.134220     -4.747470      1.932234
  C      -4.243547     -5.995691      1.218405
  C      -2.862545     -6.721652      1.221309
  N      -2.404402     -7.100819      2.529444
  C      -3.179117     -8.064483      3.261015
  C      -3.890974     -7.432101      4.476338
  N      -4.556333     -6.203906      4.110224
  Mo     -4.133606     -4.072077      3.855658
  N      -2.329241     -4.797911      4.335969
  C      -1.143314     -5.152735      3.587168
  C      -1.165892     -6.633418      3.099576
  H      -0.242943     -4.995774      4.201319
  H      -1.080960     -4.475592      2.727085
  H      -0.928738     -7.277343      3.958648
  H      -0.345513     -6.733131      2.363729
  H      -4.631887     -8.137899      4.879259
  H      -3.152332     -7.244537      5.271036
  H      -3.935707     -8.498614      2.592919
  H      -2.534469     -8.885358      3.628343
  H      -4.530551     -5.812751      0.171930
  H      -5.014343     -6.623586      1.678692
  H      -2.123928     -6.054626      0.755690
  H      -2.976162     -7.617572      0.576668
  C      -3.559119     -3.688592      1.318979
  C      -3.550706     -3.327689     -0.038996
  C      -2.931080     -2.140453     -0.394457
  C      -2.288338     -1.369149      0.574659
  C      -2.288919     -1.775966      1.914907
  C      -1.417085     -1.107927      2.906115
  O      -0.944673     -1.736621      3.882623
  C      -1.120810      0.343567      2.713521
  O      -1.330491      1.069686      1.775867
  Br     -0.276949      1.110047      4.359910
  N      -2.962652     -2.919295      2.273856
  C      -5.890397     -6.083197      4.143780
  C      -6.944530     -6.996883      4.360971
  C      -8.241350     -6.518609      4.214783
  C      -8.488975     -5.187386      3.848794
  C      -7.413158     -4.320911      3.673527
  C      -7.632820     -2.906033      3.265715
  O      -8.779474     -2.451746      3.086588
  C      -6.430102     -2.121643      3.095607
  O      -5.236051     -2.506018      3.305885
  Br     -6.651993     -0.292436      2.577918
  N      -6.157799     -4.784220      3.860731
  C      -2.505190     -5.049670      5.664543
  C      -1.603809     -5.579484      6.607844
  C      -2.090677     -5.856424      7.874158
  C      -3.439279     -5.640461      8.183022
  C      -4.305519     -5.062805      7.249794
  C      -5.764075     -4.940860      7.759413
  O      -6.089387     -5.773948      8.624090
  C      -6.788405     -3.970214      7.351592
  O      -6.242126     -2.759026      6.205034
  Br     -8.616501     -4.280062      8.053973
  N      -3.803561     -4.757251      6.007980
  H      -4.050900     -3.945618     -0.781388
  H      -2.923124     -1.818486     -1.435518
  H      -1.745075     -0.472253      0.296058
  H      -6.751486     -8.035469      4.617630
  H      -9.081908     -7.194822      4.371033
  H      -9.493209     -4.800149      3.696242
  H      -0.566577     -5.768797      6.337592
  H      -1.425797     -6.276187      8.628849
  H      -3.847867     -5.905198      9.154715
  N      -3.205323     -2.403133      4.989945
  H      -2.292370     -2.655667      5.375827
  H      -3.773864     -2.085617      5.779423
  H      -3.052289     -1.581305      4.405157
  N      -5.492446     -3.278591      5.523149
  N      -6.797576     -2.588018      7.308932
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14001.920015720227
  N      -4.129227     -4.743648      1.917419
  C      -4.236852     -5.996337      1.210944
  C      -2.859992     -6.727305      1.218495
  N      -2.401681     -7.102268      2.528516
  C      -3.177238     -8.063214      3.263869
  C      -3.894655     -7.427358      4.473043
  N      -4.564433     -6.203885      4.103634
  Mo     -4.135211     -4.067770      3.849791
  N      -2.326823     -4.799379      4.344157
  C      -1.144102     -5.154208      3.591191
  C      -1.163755     -6.632805      3.098815
  H      -0.242265     -4.997503      4.204739
  H      -1.082788     -4.474095      2.733002
  H      -0.925825     -7.278313      3.957307
  H      -0.341326     -6.731972      2.364254
  H      -4.634977     -8.134086      4.877852
  H      -3.159042     -7.235567      5.269841
  H      -3.931246     -8.501720      2.594542
  H      -2.533124     -8.883304      3.635818
  H      -4.523062     -5.817172      0.162770
  H      -5.009958     -6.620786      1.672565
  H      -2.118796     -6.063772      0.750579
  H      -2.974138     -7.625145      0.575422
  C      -3.552983     -3.687362      1.305642
  C      -3.542499     -3.327744     -0.053964
  C      -2.922160     -2.141457     -0.409357
  C      -2.279960     -1.369371      0.561230
  C      -2.282056     -1.775586      1.901654
  C      -1.404239     -1.111117      2.890929
  O      -0.927940     -1.742942      3.859916
  C      -1.104938      0.344134      2.701954
  O      -1.319590      1.071339      1.767753
  Br     -0.245645      1.105401      4.345974
  N      -2.956917     -2.916216      2.260873
  C      -5.897924     -6.083891      4.131599
  C      -6.954412     -6.996602      4.345175
  C      -8.250288     -6.516321      4.192782
  C      -8.497100     -5.185779      3.824434
  C      -7.419118     -4.319822      3.652810
  C      -7.636068     -2.904833      3.243768
  O      -8.782888     -2.455277      3.060619
  C      -6.434300     -2.114023      3.075442
  O      -5.240559     -2.487394      3.287824
  Br     -6.666318     -0.287310      2.552110
  N      -6.167159     -4.785105      3.845933
  C      -2.506234     -5.050287      5.672411
  C      -1.601510     -5.580409      6.613325
  C      -2.086834     -5.857613      7.879621
  C      -3.434588     -5.640972      8.190712
  C      -4.304780     -5.062143      7.259899
  C      -5.763298     -4.949055      7.795061
  O      -6.054397     -5.801632      8.653468
  C      -6.817863     -3.991352      7.431971
  O      -6.286541     -2.722967      6.243887
  Br     -8.615065     -4.352275      8.182646
  N      -3.803225     -4.757946      6.019803
  H      -4.042797     -3.947225     -0.795938
  H      -2.912003     -1.820295     -1.451298
  H      -1.733327     -0.473795      0.282977
  H      -6.762920     -8.035586      4.604137
  H      -9.092174     -7.192549      4.346846
  H      -9.501079     -4.798124      3.667715
  H      -0.564091     -5.769361      6.340886
  H      -1.420797     -6.277408      8.634374
  H      -3.839759     -5.906123      9.164001
  N      -3.206863     -2.386207      4.993334
  H      -2.294454     -2.639710      5.380123
  H      -3.782716     -2.071856      5.779317
  H      -3.054023     -1.565875      4.406607
  N      -5.515773     -3.260830      5.549836
  N      -6.833848     -2.589555      7.413643
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14001.951730867244
  N      -4.124327     -4.739661      1.902615
  C      -4.230339     -5.996820      1.203935
  C      -2.857712     -6.732912      1.216792
  N      -2.399852     -7.103379      2.528500
  C      -3.176448     -8.061167      3.267504
  C      -3.899482     -7.421568      4.470300
  N      -4.573180     -6.202715      4.097064
  Mo     -4.137341     -4.063297      3.843801
  N      -2.326797     -4.800029      4.352879
  C      -1.147202     -5.154981      3.595907
  C      -1.163086     -6.631462      3.098971
  H      -0.243914     -4.998339      4.208470
  H      -1.087067     -4.471932      2.739738
  H      -0.924323     -7.278623      3.956617
  H      -0.338440     -6.729502      2.366236
  H      -4.638986     -8.129111      4.877056
  H      -3.167248     -7.225570      5.269292
  H      -3.927274     -8.504170      2.596678
  H      -2.533445     -8.880287      3.644584
  H      -4.515435     -5.822006      0.154076
  H      -5.006074     -6.617431      1.666688
  H      -2.113545     -6.073425      0.746786
  H      -2.972374     -7.632464      0.575529
  C      -3.546454     -3.686248      1.292022
  C      -3.533119     -3.328243     -0.069249
  C      -2.911671     -2.143072     -0.424406
  C      -2.270682     -1.369954      0.547879
  C      -2.275650     -1.775755      1.888159
  C      -1.392865     -1.116023      2.877056
  O      -0.914150     -1.751363      3.838808
  C      -1.090444      0.343145      2.692741
  O      -1.309272      1.071840      1.762120
  Br     -0.218027      1.096750      4.335552
  N      -2.951509     -2.913536      2.247583
  C      -5.906310     -6.083708      4.119011
  C      -6.964987     -6.995125      4.328652
  C      -8.259867     -6.513097      4.169733
  C      -8.505457     -5.183504      3.798889
  C      -7.424952     -4.318407      3.631119
  C      -7.639141     -2.903750      3.220721
  O      -8.785110     -2.457288      3.032596
  C      -6.437468     -2.107000      3.054932
  O      -5.244345     -2.469765      3.269831
  Br     -6.680465     -0.283009      2.524654
  N      -6.176184     -4.785066      3.830378
  C      -2.508191     -5.050393      5.680571
  C      -1.598882     -5.580002      6.617801
  C      -2.080902     -5.857582      7.884724
  C      -3.427371     -5.640575      8.198642
  C      -4.302343     -5.061357      7.270118
  C      -5.759592     -4.957924      7.830129
  O      -6.017259     -5.828438      8.680882
  C      -6.843296     -4.013355      7.512525
  O      -6.331785     -2.685530      6.279896
  Br     -8.602556     -4.426401      8.312485
  N      -3.803610     -4.758213      6.031713
  H      -4.033095     -3.949236     -0.810752
  H      -2.898579     -1.822891     -1.466992
  H      -1.720506     -0.475965      0.270177
  H      -6.775202     -8.034231      4.590081
  H      -9.102904     -7.189167      4.321459
  H      -9.508882     -4.795477      3.637736
  H      -0.561825     -5.767909      6.341823
  H      -1.413112     -6.276706      8.639001
  H      -3.828015     -5.906004      9.173667
  N      -3.210509     -2.369979      4.996310
  H      -2.298888     -2.624446      5.384218
  H      -3.795630     -2.060584      5.777804
  H      -3.057834     -1.551011      4.407912
  N      -5.541460     -3.241269      5.577220
  N      -6.862288     -2.602362      7.515081
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14001.978042659242
  N      -4.119647     -4.735734      1.888439
  C      -4.224259     -5.997191      1.197583
  C      -2.855812     -6.738467      1.216210
  N      -2.399076     -7.104404      2.529476
  C      -3.177037     -8.058666      3.271909
  C      -3.905519     -7.415071      4.468311
  N      -4.582337     -6.200443      4.090780
  Mo     -4.139899     -4.058871      3.837960
  N      -2.329179     -4.799888      4.361766
  C      -1.152407     -5.155141      3.601130
  C      -1.163922     -6.629654      3.100197
  H      -0.247672     -4.998316      4.212352
  H      -1.093460     -4.469411      2.746905
  H      -0.924297     -7.278451      3.956846
  H      -0.336907     -6.726049      2.369720
  H      -4.644112     -8.123253      4.877020
  H      -3.176862     -7.215089      5.269546
  H      -3.924263     -8.506113      2.599370
  H      -2.535714     -8.876772      3.654526
  H      -4.507920     -5.827118      0.146060
  H      -5.002918     -6.613691      1.661178
  H      -2.108303     -6.083466      0.744425
  H      -2.971072     -7.639493      0.576829
  C      -3.539560     -3.685306      1.278702
  C      -3.522561     -3.329214     -0.084081
  C      -2.899617     -2.145233     -0.438911
  C      -2.260580     -1.370782      0.535149
  C      -2.269582     -1.776155      1.875176
  C      -1.382869     -1.121597      2.864724
  O      -0.902710     -1.760045      3.820071
  C      -1.077590      0.341611      2.685173
  O      -1.300157      1.071583      1.757817
  Br     -0.194461      1.086707      4.327113
  N      -2.946449     -2.911303      2.234710
  C      -5.915344     -6.082548      4.106364
  C      -6.976064     -6.992389      4.311808
  C      -8.269948     -6.508842      4.146108
  C      -8.513872     -5.180316      3.772596
  C      -7.430652     -4.316324      3.608774
  C      -7.642205     -2.902364      3.196561
  O      -8.786534     -2.457627      3.002490
  C      -6.439744     -2.100302      3.034063
  O      -5.247426     -2.453594      3.252201
  Br     -6.693513     -0.279182      2.495446
  N      -6.184637     -4.783913      3.814425
  C      -2.510890     -5.050183      5.688883
  C      -1.595697     -5.578391      6.621072
  C      -2.072551     -5.856519      7.889381
  C      -3.417399     -5.639742      8.206942
  C      -4.298200     -5.061081      7.280796
  C      -5.753119     -4.968173      7.864120
  O      -5.979680     -5.854701      8.706168
  C      -6.864070     -4.035970      7.591834
  O      -6.376920     -2.647240      6.312758
  Br     -8.580059     -4.500879      8.439946
  N      -3.804653     -4.758358      6.043609
  H      -4.021787     -3.951686     -0.825167
  H      -2.882932     -1.826232     -1.481990
  H      -1.706868     -0.478548      0.258031
  H      -6.788149     -8.031420      4.575856
  H      -9.114021     -7.184603      4.295375
  H      -9.516512     -4.791938      3.606729
  H      -0.559486     -5.764523      6.340111
  H      -1.402210     -6.274242      8.642579
  H      -3.812272     -5.905485      9.183944
  N      -3.216469     -2.355207      4.998877
  H      -2.305870     -2.610487      5.388249
  H      -3.812749     -2.052631      5.774931
  H      -3.063901     -1.537295      4.409231
  N      -5.569002     -3.220044      5.604896
  N      -6.882399     -2.626571      7.610851
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.000746934367
  N      -4.115309     -4.732129      1.875244
  C      -4.218818     -5.997591      1.191941
  C      -2.854429     -6.744090      1.216605
  N      -2.399458     -7.105624      2.531383
  C      -3.179166     -8.056022      3.277046
  C      -3.912713     -7.408159      4.467214
  N      -4.591656     -6.197163      4.084978
  Mo     -4.142754     -4.054639      3.832337
  N      -2.333737     -4.799008      4.370298
  C      -1.159374     -5.154826      3.606447
  C      -1.166224     -6.627686      3.102422
  H      -0.253174     -4.997511      4.215978
  H      -1.101541     -4.466915      2.753879
  H      -0.925709     -7.277965      3.958065
  H      -0.336765     -6.722095      2.374474
  H      -4.650413     -8.116728      4.877900
  H      -3.187630     -7.204539      5.270640
  H      -3.922603     -8.507731      2.602704
  H      -2.540024     -8.873166      3.665481
  H      -4.500769     -5.832490      0.138787
  H      -5.000634     -6.609815      1.656075
  H      -2.103268     -6.093906      0.743377
  H      -2.970453     -7.646372      0.579084
  C      -3.532411     -3.684674      1.266032
  C      -3.510981     -3.330805     -0.098001
  C      -2.886194     -2.147956     -0.452350
  C      -2.249958     -1.371854      0.523551
  C      -2.263988     -1.776665      1.863386
  C      -1.374711     -1.127334      2.854557
  O      -0.894046     -1.768199      3.804737
  C      -1.067023      0.340058      2.679741
  O      -1.292806      1.071012      1.755204
  Br     -0.176091      1.076550      4.321128
  N      -2.941844     -2.909629      2.222724
  C      -5.924733     -6.080294      4.093973
  C      -6.987390     -6.988348      4.295107
  C      -8.280270     -6.503451      4.122356
  C      -8.522066     -5.176008      3.745902
  C      -7.436092     -4.313272      3.586074
  C      -7.645107     -2.900359      3.171121
  O      -8.787247     -2.456395      2.970116
  C      -6.441006     -2.093781      3.012415
  O      -5.249843     -2.439199      3.234758
  Br     -6.704356     -0.275662      2.463830
  N      -6.192332     -4.781464      3.798375
  C      -2.513967     -5.049788      5.697030
  C      -1.591568     -5.575670      6.622919
  C      -2.061397     -5.854464      7.893375
  C      -3.404412     -5.638690      8.215503
  C      -4.292180     -5.061702      7.292008
  C      -5.743753     -4.980097      7.896737
  O      -5.942623     -5.880024      8.729659
  C      -6.879693     -4.058260      7.668879
  O      -6.420849     -2.608483      6.342602
  Br     -8.549725     -4.573826      8.562214
  N      -3.806039     -4.758596      6.055227
  H      -4.009002     -3.954721     -0.838837
  H      -2.865317     -1.830287     -1.495818
  H      -1.692921     -0.481391      0.247020
  H      -6.801521     -8.027162      4.561946
  H      -9.125334     -7.178755      4.269071
  H      -9.523745     -4.787298      3.574976
  H      -0.556626     -5.759344      6.335601
  H      -1.387598     -6.270008      8.644888
  H      -3.792217     -5.904828      9.194822
  N      -3.224951     -2.342467      5.000894
  H      -2.315602     -2.598295      5.392181
  H      -3.833972     -2.048429      5.770668
  H      -3.072474     -1.525186      4.410493
  N      -5.598011     -3.197020      5.632938
  N      -6.893924     -2.661349      7.698944
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.020794753158
  N      -4.111397     -4.729076      1.863208
  C      -4.214145     -5.998148      1.186915
  C      -2.853654     -6.749820      1.217746
  N      -2.401018     -7.107219      2.534082
  C      -3.182864     -8.053467      3.282778
  C      -3.920878     -7.401113      4.467068
  N      -4.600816     -6.193005      4.079823
  Mo     -4.145737     -4.050728      3.826915
  N      -2.340030     -4.797455      4.377949
  C      -1.167598     -5.154144      3.611421
  C      -1.169870     -6.625819      3.105480
  H      -0.259914     -4.995993      4.218937
  H      -1.110751     -4.464752      2.760040
  H      -0.928445     -7.277275      3.960255
  H      -0.338016     -6.718128      2.380144
  H      -4.657816     -8.109734      4.879772
  H      -3.199125     -7.194342      5.272491
  H      -3.922565     -8.509115      2.606686
  H      -2.546295     -8.869769      3.677126
  H      -4.494158     -5.838079      0.132177
  H      -4.999262     -6.606069      1.651283
  H      -2.098620     -6.104648      0.743437
  H      -2.970599     -7.653186      0.582025
  C      -3.525150     -3.684469      1.254282
  C      -3.498600     -3.333118     -0.110730
  C      -2.871663     -2.151263     -0.464313
  C      -2.239117     -1.373226      0.513537
  C      -2.259021     -1.777266      1.853320
  C      -1.368916     -1.132943      2.847166
  O      -0.888867     -1.775529      3.793768
  C      -1.059400      0.338598      2.677032
  O      -1.287604      1.070259      1.754700
  Br     -0.164053      1.067015      4.318409
  N      -2.937783     -2.908610      2.211963
  C      -5.934085     -6.076838      4.082235
  C      -6.998610     -6.982972      4.279202
  C      -8.290460     -6.496819      4.099342
  C      -8.529705     -5.170397      3.719697
  C      -7.441049     -4.309024      3.563631
  C      -7.647592     -2.897523      3.144632
  O      -8.787252     -2.453827      2.935930
  C      -6.441121     -2.087420      2.989774
  O      -5.251653     -2.426828      3.217331
  Br     -6.712121     -0.272437      2.429388
  N      -6.199045     -4.777579      3.782662
  C      -2.517011     -5.049228      5.704553
  C      -1.586275     -5.571937      6.623139
  C      -2.047332     -5.851449      7.896435
  C      -3.388394     -5.637586      8.224058
  C      -4.284140     -5.063485      7.303585
  C      -5.731345     -4.994087      7.927580
  O      -5.906538     -5.904153      8.751554
  C      -6.890315     -4.079141      7.742324
  O      -6.462592     -2.569555      6.368899
  Br     -8.515096     -4.643802      8.676429
  N      -3.807505     -4.759040      6.066207
  H      -3.994922     -3.958406     -0.851583
  H      -2.846041     -1.834999     -1.508077
  H      -1.679109     -0.484400      0.237653
  H      -6.814951     -8.021466      4.548961
  H      -9.136513     -7.171494      4.243535
  H      -9.530296     -4.781366      3.543474
  H      -0.552974     -5.752590      6.328317
  H      -1.369174     -6.264061      8.645678
  H      -3.767878     -5.904288      9.206049
  N      -3.235910     -2.332186      5.002226
  H      -2.327993     -2.588201      5.395925
  H      -3.858535     -2.047884      5.765120
  H      -3.083558     -1.515082      4.411593
  N      -5.628121     -3.172225      5.661516
  N      -6.897576     -2.704624      7.777163
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.038258891300
  N      -4.107941     -4.726712      1.852204
  C      -4.210337     -5.999032      1.182370
  C      -2.853678     -6.755907      1.219394
  N      -2.403820     -7.109390      2.537432
  C      -3.188279     -8.051043      3.289107
  C      -3.930078     -7.393857      4.467893
  N      -4.609801     -6.187884      4.075337
  Mo     -4.148748     -4.047163      3.821517
  N      -2.347697     -4.795214      4.384349
  C      -1.176779     -5.153153      3.615625
  C      -1.174821     -6.624215      3.109147
  H      -0.267517     -4.993664      4.220659
  H      -1.120889     -4.463121      2.764816
  H      -0.932389     -7.276431      3.963274
  H      -0.340713     -6.714451      2.386368
  H      -4.666447     -8.102060      4.882803
  H      -3.211220     -7.184448      5.275001
  H      -3.924458     -8.510283      2.611459
  H      -2.554676     -8.866659      3.689465
  H      -4.488311     -5.844060      0.126113
  H      -4.998882     -6.602597      1.646758
  H      -2.094564     -6.115993      0.744262
  H      -2.971782     -7.660269      0.585479
  C      -3.517749     -3.684926      1.243362
  C      -3.485191     -3.336536     -0.122562
  C      -2.855619     -2.155727     -0.474933
  C      -2.227800     -1.375334      0.505092
  C      -2.254764     -1.778030      1.845001
  C      -1.366359     -1.138279      2.843233
  O      -0.889125     -1.782427      3.788393
  C      -1.055827      0.336952      2.678258
  O      -1.284925      1.069350      1.757341
  Br     -0.160579      1.058015      4.321098
  N      -2.934251     -2.908337      2.202292
  C      -5.943341     -6.071957      4.071234
  C      -7.009666     -6.976054      4.264292
  C      -8.300403     -6.488638      4.077415
  C      -8.536576     -5.163152      3.694386
  C      -7.445314     -4.303335      3.541606
  C      -7.649426     -2.893572      3.117330
  O      -8.786595     -2.449897      2.900425
  C      -6.440211     -2.081194      2.966402
  O      -5.252769     -2.416590      3.200080
  Br     -6.716194     -0.269622      2.392128
  N      -6.204679     -4.772134      3.767322
  C      -2.519842     -5.048222      5.711026
  C      -1.579835     -5.566807      6.621544
  C      -2.030229     -5.846909      7.898453
  C      -3.369177     -5.636081      8.232812
  C      -4.273907     -5.066392      7.315878
  C      -5.715757     -5.011155      7.956488
  O      -5.871026     -5.928899      8.771338
  C      -6.895733     -4.098549      7.811578
  O      -6.500723     -2.531451      6.392132
  Br     -8.478654     -4.711284      8.781744
  N      -3.809138     -4.759499      6.076692
  H      -3.979209     -3.963130     -0.863778
  H      -2.824457     -1.841028     -1.518949
  H      -1.665091     -0.488000      0.230003
  H      -6.828383     -8.014140      4.537100
  H      -9.147528     -7.162423      4.219213
  H      -9.535938     -4.773674      3.512773
  H      -0.548583     -5.743936      6.318097
  H      -1.346619     -6.255700      8.644731
  H      -3.739018     -5.903600      9.217846
  N      -3.248888     -2.324161      5.002235
  H      -2.342348     -2.579655      5.398791
  H      -3.885149     -2.050032      5.757815
  H      -3.096831     -1.506940      4.411721
  N      -5.659264     -3.145394      5.690883
  N      -6.894022     -2.753947      7.844839
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.053025138559
  N      -4.104889     -4.725037      1.842279
  C      -4.207382     -6.000248      1.178333
  C      -2.854588     -6.762450      1.221507
  N      -2.407839     -7.112262      2.541418
  C      -3.195520     -8.048715      3.296071
  C      -3.940450     -7.386254      4.469677
  N      -4.618735     -6.181701      4.071533
  Mo     -4.151796     -4.044034      3.816264
  N      -2.356431     -4.792398      4.389570
  C      -1.186718     -5.151897      3.619012
  C      -1.181030     -6.622939      3.113445
  H      -0.275711     -4.990408      4.220960
  H      -1.131912     -4.462119      2.768080
  H      -0.937384     -7.275446      3.967173
  H      -0.344891     -6.711175      2.393021
  H      -4.676522     -8.093466      4.887054
  H      -3.223940     -7.174728      5.278103
  H      -3.928512     -8.511184      2.617136
  H      -2.565288     -8.863831      3.702558
  H      -4.483295     -5.850382      0.120632
  H      -4.999513     -6.599363      1.642554
  H      -2.091166     -6.128087      0.745746
  H      -2.974174     -7.667773      0.589448
  C      -3.510077     -3.686203      1.233480
  C      -3.470380     -3.341286     -0.133457
  C      -2.837711     -2.161742     -0.484207
  C      -2.215733     -1.378452      0.498151
  C      -2.250943     -1.778899      1.838359
  C      -1.366484     -1.142573      2.842112
  O      -0.893834     -1.787985      3.787861
  C      -1.056160      0.335370      2.681913
  O      -1.285308      1.068035      1.761347
  Br     -0.164525      1.051266      4.326807
  N      -2.931082     -2.908751      2.193849
  C      -5.952646     -6.065419      4.060861
  C      -7.020705     -6.967339      4.250112
  C      -8.310225     -6.478536      4.056251
  C      -8.542700     -5.153908      3.669744
  C      -7.448855     -4.295899      3.519859
  C      -7.650498     -2.888173      3.089186
  O      -8.785299     -2.444404      2.863580
  C      -6.438490     -2.074992      2.942813
  O      -5.253248     -2.408530      3.183666
  Br     -6.715849     -0.267045      2.353066
  N      -6.209363     -4.764993      3.752282
  C      -2.522534     -5.046698      5.716438
  C      -1.572399     -5.559929      6.618406
  C      -2.010135     -5.840328      7.899669
  C      -3.346884     -5.634116      8.242133
  C      -4.261625     -5.070856      7.329299
  C      -5.697508     -5.033143      7.983067
  O      -5.835823     -5.957182      8.788322
  C      -6.895835     -4.117775      7.876840
  O      -6.533665     -2.495719      6.413973
  Br     -8.442763     -4.779222      8.878564
  N      -3.811190     -4.760178      6.087180
  H      -3.961409     -3.969190     -0.875398
  H      -2.800120     -1.848895     -1.528484
  H      -1.650507     -0.492478      0.223971
  H      -6.841995     -8.004973      4.526047
  H      -9.158599     -7.151116      4.195670
  H      -9.540660     -4.763726      3.482614
  H      -0.543571     -5.732934      6.305279
  H      -1.319755     -6.244132      8.642233
  H      -3.705904     -5.902807      9.230521
  N      -3.264252     -2.318297      5.001140
  H      -2.358957     -2.572035      5.401171
  H      -3.913912     -2.054481      5.749079
  H      -3.112879     -1.500641      4.411162
  N      -5.691631     -3.116179      5.721539
  N      -6.884219     -2.806650      7.903391
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.065268397642
  N      -4.102121     -4.724277      1.833260
  C      -4.205317     -6.002076      1.174779
  C      -2.856517     -6.769867      1.223982
  N      -2.413013     -7.116203      2.545890
  C      -3.204672     -8.046571      3.303723
  C      -3.951938     -7.378109      4.472410
  N      -4.627592     -6.174327      4.068387
  Mo     -4.154642     -4.041495      3.810985
  N      -2.365550     -4.789265      4.393329
  C      -1.196990     -5.150693      3.621105
  C      -1.188362     -6.622383      3.118139
  H      -0.283957     -4.986398      4.219165
  H      -1.143599     -4.462241      2.769173
  H      -0.943191     -7.274547      3.971822
  H      -0.350601     -6.708935      2.399640
  H      -4.688085     -8.083559      4.892706
  H      -3.237027     -7.164930      5.281614
  H      -3.935055     -8.511904      2.623975
  H      -2.578221     -8.861376      3.716472
  H      -4.479254     -5.857299      0.115729
  H      -5.001194     -6.596528      1.638786
  H      -2.088567     -6.141456      0.747595
  H      -2.978100     -7.676224      0.594026
  C      -3.501911     -3.688720      1.224567
  C      -3.453618     -3.348022     -0.143595
  C      -2.817295     -2.170066     -0.492387
  C      -2.202564     -1.383104      0.492477
  C      -2.247589     -1.780066      1.833203
  C      -1.369996     -1.145374      2.843942
  O      -0.904563     -1.791579      3.792538
  C      -1.061332      0.334223      2.688353
  O      -1.289300      1.066665      1.767099
  Br     -0.177782      1.047563      4.336430
  N      -2.928132     -2.910009      2.186434
  C      -5.962010     -6.056888      4.051154
  C      -7.031786     -6.956350      4.236782
  C      -8.319996     -6.465874      4.036074
  C      -8.548126     -5.142089      3.646010
  C      -7.451624     -4.286252      3.498480
  C      -7.650591     -2.880870      3.060270
  O      -8.783094     -2.436856      2.825497
  C      -6.435916     -2.068526      2.919407
  O      -5.253066     -2.402538      3.168549
  Br     -6.710165     -0.264291      2.313490
  N      -6.213193     -4.755911      3.737545
  C      -2.524853     -5.044525      5.720517
  C      -1.563867     -5.550832      6.613846
  C      -1.987089     -5.830823      7.900158
  C      -3.321646     -5.631200      8.251925
  C      -4.247364     -5.076925      7.343549
  C      -5.677344     -5.061495      8.006144
  O      -5.800610     -5.991840      8.800925
  C      -6.890322     -4.138199      7.938106
  O      -6.560004     -2.462961      6.435616
  Br     -8.409103     -4.850958      8.966946
  N      -3.813402     -4.761179      6.097710
  H      -3.940811     -3.977424     -0.886609
  H      -2.772146     -1.859544     -1.536989
  H      -1.635076     -0.498299      0.219367
  H      -6.855894     -7.993513      4.515927
  H      -9.169864     -7.136867      4.173210
  H      -9.544490     -4.750814      3.453327
  H      -0.537764     -5.719158      6.290190
  H      -1.288548     -6.228122      8.638363
  H      -3.669103     -5.901370      9.243822
  N      -3.281866     -2.314371      4.998557
  H      -2.377611     -2.564604      5.402842
  H      -3.944547     -2.060827      5.738615
  H      -3.131833     -1.495922      4.409401
  N      -5.724849     -3.084087      5.753283
  N      -6.869314     -2.858583      7.955270
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.075734854945
  N      -4.099482     -4.724461      1.825230
  C      -4.203979     -6.004537      1.171786
  C      -2.859224     -6.778050      1.226782
  N      -2.418958     -7.121169      2.550718
  C      -3.215379     -8.044580      3.311899
  C      -3.964164     -7.369387      4.475903
  N      -4.636181     -6.165802      4.065868
  Mo     -4.157103     -4.039693      3.805784
  N      -2.374439     -4.786017      4.395672
  C      -1.207094     -5.149663      3.621894
  C      -1.196425     -6.622648      3.123181
  H      -0.291823     -4.981783      4.215376
  H      -1.155506     -4.463632      2.768047
  H      -0.949503     -7.273746      3.977251
  H      -0.357542     -6.708030      2.406066
  H      -4.700841     -8.072254      4.899519
  H      -3.250042     -7.154976      5.285289
  H      -3.943854     -8.512341      2.631863
  H      -2.593034     -8.859237      3.730945
  H      -4.476083     -5.864624      0.111519
  H      -5.003655     -6.594197      1.635588
  H      -2.086672     -6.155852      0.749707
  H      -2.983303     -7.685564      0.599254
  C      -3.493219     -3.692536      1.216815
  C      -3.434913     -3.356790     -0.152748
  C      -2.794667     -2.180664     -0.499492
  C      -2.188446     -1.389282      0.487845
  C      -2.244460     -1.781609      1.829243
  C      -1.375887     -1.146257      2.847507
  O      -0.919017     -1.792395      3.800474
  C      -1.070330      0.333921      2.695273
  O      -1.296847      1.065093      1.772252
  Br     -0.197258      1.048191      4.346319
  N      -2.925214     -2.912038      2.180088
  C      -5.971247     -6.046439      4.042232
  C      -7.042686     -6.943209      4.224434
  C      -8.329572     -6.450773      4.017281
  C      -8.552928     -5.127798      3.623841
  C      -7.453704     -4.274449      3.478109
  C      -7.649722     -2.871537      3.031814
  O      -8.779916     -2.427017      2.787723
  C      -6.432610     -2.061509      2.897544
  O      -5.252403     -2.398348      3.155799
  Br     -6.699103     -0.260764      2.276431
  N      -6.216314     -4.745018      3.723450
  C      -2.526841     -5.041661      5.723376
  C      -1.554736     -5.539421      6.608521
  C      -1.962281     -5.818082      7.900346
  C      -3.294801     -5.627244      8.262054
  C      -4.232070     -5.084552      7.358170
  C      -5.656999     -5.096949      8.024605
  O      -5.766249     -6.035509      8.806881
  C      -6.879656     -4.161443      7.994897
  O      -6.579722     -2.433355      6.457363
  Br     -8.379115     -4.929136      9.045470
  N      -3.815728     -4.762657      6.108264
  H      -3.917416     -3.988022     -0.897072
  H      -2.741035     -1.873006     -1.544493
  H      -1.619020     -0.505393      0.215891
  H      -6.869775     -7.979928      4.506708
  H      -9.181124     -7.119883      4.152282
  H      -9.547559     -4.735002      3.425863
  H      -0.531504     -5.702610      6.274052
  H      -1.254463     -6.207292      8.633784
  H      -3.630771     -5.899255      9.257315
  N      -3.301733     -2.312310      4.994849
  H      -2.398374     -2.556912      5.404375
  H      -3.977088     -2.069054      5.726899
  H      -3.153901     -1.492619      4.406929
  N      -5.758552     -3.049205      5.785422
  N      -6.851267     -2.906067      8.002907
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.085257149747
  N      -4.096879     -4.725671      1.818041
  C      -4.203228     -6.007725      1.169219
  C      -2.862359     -6.786785      1.229689
  N      -2.425183     -7.126912      2.555609
  C      -3.226949     -8.042725      3.320212
  C      -3.976400     -7.360167      4.479787
  N      -4.644046     -6.156279      4.063822
  Mo     -4.158905     -4.038666      3.800451
  N      -2.382496     -4.782756      4.396379
  C      -1.216394     -5.148928      3.621286
  C      -1.204645     -6.623791      3.128297
  H      -0.298887     -4.976947      4.209919
  H      -1.166792     -4.466357      2.764672
  H      -0.956031     -7.273024      3.983321
  H      -0.365147     -6.708830      2.412023
  H      -4.714129     -8.059669      4.906948
  H      -3.262272     -7.144886      5.288753
  H      -3.954299     -8.512416      2.640416
  H      -2.608849     -8.857332      3.745426
  H      -4.473661     -5.872279      0.107878
  H      -5.006560     -6.592635      1.632924
  H      -2.085398     -6.170763      0.751803
  H      -2.989265     -7.695649      0.604975
  C      -3.484222     -3.697618      1.210040
  C      -3.414825     -3.367491     -0.160994
  C      -2.770540     -2.193345     -0.505830
  C      -2.173727     -1.396954      0.483808
  C      -2.241559     -1.783753      1.825983
  C      -1.383934     -1.145519      2.852142
  O      -0.937009     -1.790686      3.810749
  C      -1.082433      0.334447      2.702098
  O      -1.306865      1.063450      1.776401
  Br     -0.222240      1.052629      4.356229
  N      -2.922279     -2.914844      2.174465
  C      -5.979858     -6.034461      4.034375
  C      -7.052815     -6.928436      4.213642
  C      -8.338479     -6.433841      4.000934
  C      -8.557024     -5.111614      3.604480
  C      -7.455121     -4.260943      3.459756
  C      -7.647969     -2.860351      3.005594
  O      -8.775903     -2.414957      2.752788
  C      -6.428665     -2.053829      2.878308
  O      -5.251337     -2.395685      3.145754
  Br     -6.683443     -0.255978      2.244613
  N      -6.218734     -4.732745      3.710508
  C      -2.528553     -5.037954      5.724974
  C      -1.545748     -5.525935      6.602969
  C      -1.937480     -5.802304      7.900441
  C      -3.268216     -5.622144      8.272061
  C      -4.216969     -5.092924      7.372480
  C      -5.638177     -5.138068      8.038095
  O      -5.733847     -6.088433      8.804270
  C      -6.864616     -4.188115      8.046598
  O      -6.593962     -2.405892      6.478242
  Br     -8.353676     -5.013607      9.111928
  N      -3.818069     -4.764368      6.118418
  H      -3.891942     -4.000954     -0.906727
  H      -2.707789     -1.889082     -1.551299
  H      -1.602785     -0.513695      0.213055
  H      -6.882865     -7.964761      4.498837
  H      -9.191778     -7.100905      4.134227
  H      -9.549918     -4.716917      3.401940
  H      -0.525320     -5.683885      6.258128
  H      -1.219821     -6.182257      8.628972
  H      -3.593661     -5.896380      9.270247
  N      -3.322507     -2.311889      4.989802
  H      -2.419972     -2.548975      5.405494
  H      -4.009471     -2.078024      5.714210
  H      -3.177482     -1.490670      4.403275
  N      -5.792283     -3.011585      5.816659
  N      -6.831872     -2.946599      8.048041
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.093978828381
  N      -4.094296     -4.727692      1.811665
  C      -4.203024     -6.011384      1.166914
  C      -2.865679     -6.795627      1.232487
  N      -2.431289     -7.133162      2.560273
  C      -3.238769     -8.041117      3.328199
  C      -3.987987     -7.350902      4.483769
  N      -4.650821     -6.146299      4.062247
  Mo     -4.159823     -4.038516      3.795024
  N      -2.389102     -4.779761      4.395648
  C      -1.224238     -5.148839      3.619643
  C      -1.212510     -6.626027      3.133417
  H      -0.304708     -4.972629      4.203657
  H      -1.176579     -4.470616      2.759559
  H      -0.962672     -7.272687      3.990016
  H      -0.372822     -6.711818      2.417534
  H      -4.727344     -8.046394      4.914422
  H      -3.273108     -7.135102      5.291751
  H      -3.965870     -8.512071      2.649112
  H      -2.624847     -8.855805      3.759135
  H      -4.471889     -5.879717      0.104642
  H      -5.009711     -6.591789      1.630641
  H      -2.084747     -6.185394      0.753686
  H      -2.995565     -7.706044      0.610901
  C      -3.475118     -3.703510      1.204294
  C      -3.394093     -3.379309     -0.168101
  C      -2.746067     -2.207091     -0.511465
  C      -2.159015     -1.405438      0.480100
  C      -2.238637     -1.786353      1.823058
  C      -1.392653     -1.143082      2.856370
  O      -0.955273     -1.786086      3.821032
  C      -1.095730      0.336173      2.706450
  O      -1.318295      1.061893      1.777341
  Br     -0.248168      1.061213      4.362650
  N      -2.919177     -2.918110      2.169541
  C      -5.987415     -6.021769      4.027975
  C      -7.061697     -6.913031      4.205048
  C      -8.346331     -6.416163      3.988086
  C      -8.560439     -5.094579      3.589117
  C      -7.456013     -4.246639      3.444441
  C      -7.645474     -2.848028      2.983151
  O      -8.771311     -2.401375      2.722891
  C      -6.424198     -2.045727      2.862652
  O      -5.249979     -2.394212      3.138727
  Br     -6.664663     -0.249819      2.220364
  N      -6.220608     -4.719949      3.699362
  C      -2.530106     -5.033340      5.725621
  C      -1.537779     -5.510671      6.598202
  C      -1.914899     -5.783591      7.901052
  C      -3.244301     -5.615613      8.281458
  C      -4.203722     -5.101238      7.385344
  C      -5.622921     -5.183241      8.045674
  O      -5.705141     -6.150195      8.790368
  C      -6.846125     -4.219392      8.092659
  O      -6.605839     -2.379244      6.498561
  Br     -8.333150     -5.103274      9.163797
  N      -3.820386     -4.766072      6.127668
  H      -3.865399     -4.015387     -0.915212
  H      -2.674147     -1.906629     -1.557467
  H      -1.587063     -0.522456      0.210524
  H      -6.894527     -7.949053      4.492815
  H      -9.201315     -7.081189      4.120294
  H      -9.551739     -4.697707      3.383100
  H      -0.519747     -5.663644      6.244420
  H      -1.187575     -6.153420      8.625098
  H      -3.561176     -5.892340      9.281873
  N      -3.342626     -2.312519      4.983979
  H      -2.440843     -2.540658      5.406377
  H      -4.038786     -2.085630      5.702051
  H      -3.200842     -1.489741      4.398745
  N      -5.825760     -2.971944      5.845221
  N      -6.812867     -2.981462      8.093388
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.101828854515
  N      -4.091675     -4.730213      1.805708
  C      -4.203414     -6.015249      1.164526
  C      -2.869296     -6.804593      1.234880
  N      -2.437227     -7.140190      2.564307
  C      -3.250657     -8.040250      3.335455
  C      -3.998676     -7.342439      4.487630
  N      -4.656593     -6.136894      4.061113
  Mo     -4.159517     -4.039428      3.789426
  N      -2.393521     -4.777732      4.393895
  C      -1.230104     -5.150451      3.617305
  C      -1.219785     -6.630192      3.138301
  H      -0.308761     -4.970377      4.197134
  H      -1.184250     -4.477236      2.753246
  H      -0.969596     -7.273894      3.996981
  H      -0.380176     -6.717994      2.422569
  H      -4.740142     -8.033463      4.921616
  H      -3.282396     -7.126363      5.294131
  H      -3.978431     -8.511654      2.657464
  H      -2.640769     -8.855274      3.771362
  H      -4.470704     -5.886532      0.101443
  H      -5.013186     -6.591330      1.628420
  H      -2.084853     -6.199730      0.755018
  H      -3.002410     -7.716685      0.616610
  C      -3.465780     -3.709803      1.199275
  C      -3.372923     -3.391513     -0.174203
  C      -2.721579     -2.221070     -0.516661
  C      -2.144461     -1.414067      0.476512
  C      -2.235704     -1.789126      1.820207
  C      -1.401971     -1.138907      2.859821
  O      -0.973486     -1.778170      3.830910
  C      -1.110305      0.339975      2.708457
  O      -1.331470      1.061766      1.775772
  Br     -0.275180      1.073720      4.366348
  N      -2.915728     -2.921517      2.165103
  C      -5.993918     -6.009429      4.023193
  C      -7.069527     -6.898032      4.199036
  C      -8.353252     -6.398685      3.979324
  C      -8.563423     -5.077611      3.578298
  C      -7.456545     -4.232557      3.432604
  C      -7.642208     -2.835602      2.965038
  O      -8.766052     -2.387255      2.698713
  C      -6.418937     -2.037686      2.850653
  O      -5.248045     -2.393230      3.134340
  Br     -6.644773     -0.242669      2.203938
  N      -6.222209     -4.707725      3.690290
  C      -2.531112     -5.028017      5.725660
  C      -1.530955     -5.494028      6.595036
  C      -1.895968     -5.761780      7.902718
  C      -3.224675     -5.606644      8.289430
  C      -4.193124     -5.108177      7.394791
  C      -5.611694     -5.229366      8.045603
  O      -5.681123     -6.217800      8.761944
  C      -6.824016     -4.254680      8.132878
  O      -6.619515     -2.351104      6.520770
  Br     -8.314548     -5.193638      9.201325
  N      -3.822025     -4.767292      6.135054
  H      -3.838151     -4.030552     -0.922600
  H      -2.640702     -1.924749     -1.563244
  H      -1.572102     -0.530950      0.208170
  H      -6.905014     -7.933866      4.489000
  H      -9.209847     -7.061684      4.111221
  H      -9.553319     -4.678325      3.370036
  H      -0.514612     -5.642714      6.234639
  H      -1.160057     -6.120676      8.623571
  H      -3.535661     -5.885547      9.291323
  N      -3.360044     -2.313115      4.977911
  H      -2.458838     -2.531708      5.406837
  H      -4.062129     -2.089945      5.691603
  H      -3.221992     -1.489018      4.393443
  N      -5.857766     -2.931663      5.868707
  N      -6.793930     -3.015640      8.141696
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.109496064744
  N      -4.089202     -4.732488      1.800485
  C      -4.203980     -6.018696      1.162473
  C      -2.872716     -6.812841      1.237229
  N      -2.442459     -7.146902      2.567991
  C      -3.261579     -8.039512      3.342228
  C      -4.008184     -7.334661      4.491413
  N      -4.661806     -6.128357      4.060382
  Mo     -4.158785     -4.040983      3.784212
  N      -2.396462     -4.776112      4.392037
  C      -1.234513     -5.152574      3.615177
  C      -1.226095     -6.634780      3.143057
  H      -0.311634     -4.969071      4.191397
  H      -1.190359     -4.484436      2.747095
  H      -0.976222     -7.275499      4.003973
  H      -0.386571     -6.725141      2.427502
  H      -4.751738     -8.021356      4.928447
  H      -3.290366     -7.118107      5.296282
  H      -3.990369     -8.511021      2.665446
  H      -2.655325     -8.854864      3.782472
  H      -4.469704     -5.892400      0.098677
  H      -5.016465     -6.590776      1.626673
  H      -2.085293     -6.212777      0.756225
  H      -3.009016     -7.726589      0.622249
  C      -3.456972     -3.715678      1.195132
  C      -3.352825     -3.402871     -0.179110
  C      -2.698949     -2.234025     -0.521473
  C      -2.131038     -1.422016      0.472799
  C      -2.232474     -1.791807      1.817085
  C      -1.408077     -1.134377      2.860189
  O      -0.984090     -1.769104      3.835769
  C      -1.121317      0.344704      2.705684
  O      -1.343910      1.062500      1.770369
  Br     -0.292194      1.086830      4.362412
  N      -2.912223     -2.924480      2.161378
  C      -5.999838     -5.998337      4.019604
  C      -7.076619     -6.884673      4.194690
  C      -8.359577     -6.383013      3.973248
  C      -8.566541     -5.062310      3.570675
  C      -7.457458     -4.219980      3.423571
  C      -7.639212     -2.824176      2.951262
  O      -8.761138     -2.373871      2.680002
  C      -6.413916     -2.030167      2.842358
  O      -5.246349     -2.392312      3.132375
  Br     -6.626586     -0.235271      2.194172
  N      -6.224231     -4.697022      3.682953
  C      -2.532005     -5.022197      5.725815
  C      -1.525773     -5.476831      6.593855
  C      -1.881542     -5.738717      7.905696
  C      -3.210094     -5.596406      8.296125
  C      -4.185537     -5.113429      7.401057
  C      -5.603813     -5.273971      8.039396
  O      -5.660841     -6.287655      8.720564
  C      -6.799146     -4.292920      8.168210
  O      -6.637546     -2.320855      6.546763
  Br     -8.298393     -5.282660      9.226317
  N      -3.823385     -4.767863      6.140739
  H      -3.812194     -4.045017     -0.928536
  H      -2.609977     -1.942027     -1.568664
  H      -1.558347     -0.538778      0.205459
  H      -6.914475     -7.920385      4.486497
  H      -9.217551     -7.044228      4.105281
  H      -9.555278     -4.660686      3.361163
  H      -0.510373     -5.621820      6.229202
  H      -1.138500     -6.086663      8.624635
  H      -3.517746     -5.877357      9.298770
  N      -3.376069     -2.313082      4.973326
  H      -2.475434     -2.521881      5.408618
  H      -4.082028     -2.091393      5.684065
  H      -3.242129     -1.487892      4.389325
  N      -5.888881     -2.891415      5.887199
  N      -6.775099     -3.052511      8.193891
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.117455383113
  N      -4.086910     -4.734431      1.796028
  C      -4.204607     -6.021858      1.161062
  C      -2.875976     -6.820610      1.239652
  N      -2.446931     -7.153104      2.571396
  C      -3.271195     -8.038704      3.348859
  C      -4.016464     -7.327228      4.495147
  N      -4.666740     -6.120542      4.059897
  Mo     -4.157843     -4.042713      3.779252
  N      -2.398232     -4.774632      4.389827
  C      -1.237731     -5.154902      3.613011
  C      -1.231304     -6.639404      3.147245
  H      -0.313570     -4.968497      4.186206
  H      -1.195050     -4.491668      2.741072
  H      -0.982254     -7.277235      4.010435
  H      -0.391767     -6.732686      2.432008
  H      -4.761839     -8.009916      4.935092
  H      -3.297258     -7.109704      5.298389
  H      -4.001077     -8.510353      2.673372
  H      -2.668151     -8.854224      3.793071
  H      -4.468949     -5.897807      0.096645
  H      -5.019433     -6.590118      1.625892
  H      -2.086073     -6.224932      0.757243
  H      -3.015516     -7.735945      0.627883
  C      -3.448976     -3.721216      1.191440
  C      -3.334249     -3.413630     -0.183299
  C      -2.677920     -2.246539     -0.526362
  C      -2.118376     -1.429828      0.468740
  C      -2.229427     -1.794702      1.813522
  C      -1.412794     -1.130380      2.858705
  O      -0.992381     -1.759582      3.838326
  C      -1.130054      0.350026      2.700786
  O      -1.354434      1.064054      1.763508
  Br     -0.305228      1.099240      4.356005
  N      -2.908937     -2.927116      2.157993
  C      -6.005493     -5.988635      4.016952
  C      -7.083278     -6.873101      4.191684
  C      -8.365567     -6.369359      3.969175
  C      -8.570006     -5.048932      3.565290
  C      -7.458983     -4.209153      3.416586
  C      -7.636626     -2.813890      2.941202
  O      -8.756640     -2.361197      2.666168
  C      -6.409096     -2.023232      2.837018
  O      -5.244651     -2.391366      3.131879
  Br     -6.610595     -0.227878      2.189288
  N      -6.226943     -4.688032      3.676890
  C      -2.532449     -5.016164      5.725843
  C      -1.521758     -5.460166      6.593711
  C      -1.870799     -5.716273      7.909121
  C      -3.199409     -5.585898      8.301379
  C      -4.179976     -5.116532      7.404678
  C      -5.597593     -5.314379      8.029589
  O      -5.642395     -6.355685      8.669544
  C      -6.771035     -4.332344      8.199012
  O      -6.658772     -2.288323      6.577134
  Br     -8.287153     -5.367411      9.238116
  N      -3.823961     -4.767476      6.144566
  H      -3.788236     -4.058908     -0.933465
  H      -2.581460     -1.959160     -1.574200
  H      -1.545150     -0.546662      0.202226
  H      -6.923262     -7.908695      4.485220
  H      -9.224701     -7.029005      4.101792
  H      -9.557831     -4.645148      3.355314
  H      -0.506718     -5.602257      6.226703
  H      -1.122012     -6.054193      8.626954
  H      -3.505722     -5.868806      9.304222
  N      -3.389721     -2.311840      4.969775
  H      -2.489611     -2.511203      5.411019
  H      -4.097871     -2.089198      5.678763
  H      -3.259757     -1.486105      4.385364
  N      -5.918757     -2.850471      5.900402
  N      -6.754901     -3.092076      8.250070
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.125379570805
  N      -4.085027     -4.735491      1.792927
  C      -4.205060     -6.024158      1.160706
  C      -2.878869     -6.827131      1.242704
  N      -2.450872     -7.158242      2.575135
  C      -3.279692     -8.037669      3.355392
  C      -4.024146     -7.320482      4.498768
  N      -4.672202     -6.113789      4.059800
  Mo     -4.157521     -4.044178      3.775349
  N      -2.399997     -4.772788      4.388659
  C      -1.240767     -5.156988      3.612245
  C      -1.235928     -6.643437      3.151820
  H      -0.315616     -4.968431      4.183146
  H      -1.199131     -4.498111      2.736914
  H      -0.988465     -7.278828      4.017179
  H      -0.395828     -6.739599      2.437582
  H      -4.770951     -7.999904      4.941127
  H      -3.304170     -7.101625      5.300798
  H      -4.010239     -8.509489      2.680732
  H      -2.679598     -8.853299      3.803228
  H      -4.467945     -5.902054      0.095697
  H      -5.021951     -6.588969      1.626105
  H      -2.086812     -6.235314      0.759017
  H      -3.021394     -7.743689      0.633570
  C      -3.442129     -3.725734      1.188638
  C      -3.317986     -3.422775     -0.186378
  C      -2.660001     -2.257250     -0.530857
  C      -2.107545     -1.436306      0.464721
  C      -2.226394     -1.797186      1.809822
  C      -1.413546     -1.127337      2.854431
  O      -0.991393     -1.750735      3.835358
  C      -1.133246      0.355537      2.691961
  O      -1.362549      1.065867      1.753860
  Br     -0.304740      1.109702      4.342157
  N      -2.906158     -2.928738      2.155548
  C      -6.011730     -5.980901      4.014901
  C      -7.090302     -6.863998      4.189114
  C      -8.371994     -6.358529      3.965801
  C      -8.574525     -5.038298      3.560795
  C      -7.461869     -4.200772      3.410829
  C      -7.635348     -2.805642      2.933640
  O      -8.753336     -2.350338      2.655303
  C      -6.405307     -2.017563      2.833922
  O      -5.243587     -2.390563      3.132856
  Br     -6.598474     -0.221056      2.188280
  N      -6.230989     -4.681218      3.671900
  C      -2.532440     -5.009816      5.726925
  C      -1.518116     -5.443823      6.594837
  C      -1.861929     -5.694622      7.913465
  C      -3.190665     -5.575520      8.306307
  C      -4.175035     -5.118181      7.407030
  C      -5.591122     -5.350814      8.017859
  O      -5.626319     -6.420940      8.610397
  C      -6.740559     -4.372010      8.224576
  O      -6.681234     -2.256455      6.611853
  Br     -8.282650     -5.445746      9.236026
  N      -3.823770     -4.766269      6.147565
  H      -3.767158     -4.071117     -0.936968
  H      -2.557193     -1.974495     -1.579343
  H      -1.533562     -0.553459      0.198653
  H      -6.932169     -7.899475      4.484205
  H      -9.232036     -7.016902      4.099044
  H      -9.561674     -4.632786      3.350698
  H      -0.503095     -5.583279      6.226578
  H      -1.108385     -6.023324      8.630663
  H      -3.496575     -5.860423      9.309024
  N      -3.402519     -2.309102      4.968554
  H      -2.502988     -2.499729      5.415134
  H      -4.112619     -2.084899      5.676134
  H      -3.276482     -1.483370      4.383091
  N      -5.948811     -2.808686      5.908954
  N      -6.732099     -3.137294      8.306568
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.132851373490
  N      -4.083339     -4.736634      1.790143
  C      -4.205633     -6.026594      1.160657
  C      -2.882095     -6.833798      1.246109
  N      -2.455379     -7.163641      2.579185
  C      -3.288613     -8.037056      3.361980
  C      -4.032190     -7.314388      4.502420
  N      -4.678424     -6.107809      4.059958
  Mo     -4.157272     -4.045537      3.771645
  N      -2.401768     -4.770972      4.387835
  C      -1.243991     -5.159856      3.611664
  C      -1.240980     -6.648115      3.156506
  H      -0.317759     -4.969833      4.180269
  H      -1.203091     -4.505216      2.733097
  H      -0.995674     -7.281211      4.024106
  H      -0.399991     -6.747455      2.443792
  H      -4.780207     -7.990824      4.947143
  H      -3.311727     -7.094073      5.303441
  H      -4.019575     -8.508989      2.687842
  H      -2.691653     -8.852904      3.813386
  H      -4.466830     -5.906359      0.095027
  H      -5.024682     -6.587881      1.626489
  H      -2.087734     -6.245960      0.761283
  H      -3.027667     -7.751284      0.639247
  C      -3.435541     -3.730372      1.185764
  C      -3.302127     -3.432204     -0.189447
  C      -2.642149     -2.268215     -0.534975
  C      -2.096958     -1.442791      0.461375
  C      -2.224341     -1.799748      1.806663
  C      -1.417066     -1.125611      2.852654
  O      -0.996112     -1.743356      3.835859
  C      -1.139113      0.360931      2.687906
  O      -1.371884      1.068267      1.749196
  Br     -0.311566      1.117770      4.335619
  N      -2.903921     -2.930326      2.153205
  C      -6.018766     -5.974001      4.013301
  C      -7.098225     -6.855543      4.187178
  C      -8.379263     -6.348148      3.963416
  C      -8.579770     -5.028109      3.557197
  C      -7.465358     -4.193093      3.405816
  C      -7.634491     -2.798038      2.927262
  O      -8.750158     -2.339666      2.645773
  C      -6.401505     -2.012721      2.831358
  O      -5.242167     -2.389974      3.133895
  Br     -6.587982     -0.214834      2.187953
  N      -6.235617     -4.675244      3.667463
  C      -2.530679     -5.003241      5.728314
  C      -1.512393     -5.427175      6.595705
  C      -1.850753     -5.672505      7.917754
  C      -3.179532     -5.564259      8.311298
  C      -4.167049     -5.118695      7.409055
  C      -5.580544     -5.384678      8.003794
  O      -5.610668     -6.482471      8.544598
  C      -6.707216     -4.408381      8.244033
  O      -6.699751     -2.225255      6.645904
  Br     -8.282191     -5.515857      9.222767
  N      -3.821580     -4.764409      6.150194
  H      -3.746354     -4.083605     -0.940458
  H      -2.532681     -1.990087     -1.583975
  H      -1.522376     -0.560199      0.195846
  H      -6.942124     -7.890862      4.483916
  H      -9.240265     -7.005045      4.097617
  H      -9.566298     -4.620921      3.347334
  H      -0.497584     -5.564084      6.225942
  H      -1.092641     -5.992112      8.634246
  H      -3.484706     -5.851131      9.313981
  N      -3.413559     -2.305571      4.967077
  H      -2.514551     -2.488554      5.418222
  H      -4.126423     -2.080606      5.672570
  H      -3.291299     -1.480430      4.379581
  N      -5.979196     -2.763600      5.914132
  N      -6.703766     -3.184887      8.355933
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.139896635759
  N      -4.081816     -4.737703      1.788308
  C      -4.206016     -6.028761      1.161116
  C      -2.885030     -6.839724      1.249982
  N      -2.459900     -7.168602      2.583700
  C      -3.297347     -8.036490      3.368574
  C      -4.040152     -7.308952      4.506306
  N      -4.685014     -6.102589      4.060724
  Mo     -4.157442     -4.047019      3.768999
  N      -2.403531     -4.768994      4.387785
  C      -1.247251     -5.162347      3.611434
  C      -1.246079     -6.652292      3.161604
  H      -0.319817     -4.971083      4.177538
  H      -1.207174     -4.511822      2.729731
  H      -1.002973     -7.283066      4.031469
  H      -0.404105     -6.754741      2.450578
  H      -4.789047     -7.982876      4.953226
  H      -3.319366     -7.087133      5.306460
  H      -4.028463     -8.508516      2.694691
  H      -2.703431     -8.852562      3.823336
  H      -4.465329     -5.910125      0.094873
  H      -5.027179     -6.586824      1.627052
  H      -2.088350     -6.255645      0.764381
  H      -3.033361     -7.757869      0.644957
  C      -3.429545     -3.734607      1.183911
  C      -3.287389     -3.440877     -0.191430
  C      -2.626151     -2.278032     -0.537835
  C      -2.087810     -1.448267      0.458953
  C      -2.222360     -1.801832      1.804275
  C      -1.418111     -1.124300      2.850243
  O      -0.994075     -1.736891      3.833650
  C      -1.142278      0.365769      2.681831
  O      -1.381745      1.069380      1.742655
  Br     -0.309382      1.125233      4.323287
  N      -2.902124     -2.931502      2.151931
  C      -6.026247     -5.968044      4.012401
  C      -7.106422     -6.848174      4.185794
  C      -8.386926     -6.338909      3.962139
  C      -8.585570     -5.018935      3.555328
  C      -7.469461     -4.186318      3.402712
  C      -7.634532     -2.791062      2.924149
  O      -8.747761     -2.329140      2.640190
  C      -6.398589     -2.008627      2.831802
  O      -5.241251     -2.389516      3.136982
  Br     -6.579700     -0.209116      2.191466
  N      -6.240739     -4.670145      3.664305
  C      -2.527535     -4.996736      5.730378
  C      -1.505220     -5.410233      6.597342
  C      -1.838293     -5.650218      7.922810
  C      -3.167319     -5.553225      8.317215
  C      -4.157231     -5.119863      7.411626
  C      -5.568061     -5.419149      7.986411
  O      -5.597532     -6.541825      8.473072
  C      -6.674679     -4.442749      8.256231
  O      -6.715703     -2.195714      6.676030
  Br     -8.290082     -5.581432      9.195428
  N      -3.818226     -4.763026      6.153348
  H      -3.726677     -4.095245     -0.942802
  H      -2.510598     -2.004180     -1.587237
  H      -1.512780     -0.565906      0.193635
  H      -6.952182     -7.883362      4.483879
  H      -9.248778     -6.994404      4.097353
  H      -9.571616     -4.610172      3.346348
  H      -0.490609     -5.544240      6.226181
  H      -1.075751     -5.960577      8.638597
  H      -3.471581     -5.842490      9.319832
  N      -3.425769     -2.302256      4.967498
  H      -2.527551     -2.477997      5.422998
  H      -4.142972     -2.078887      5.669791
  H      -3.307678     -1.477766      4.378280
  N      -6.011349     -2.716368      5.916830
  N      -6.674422     -3.232368      8.396395
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.146599075235
  N      -4.080032     -4.739806      1.786224
  C      -4.206532     -6.031882      1.161248
  C      -2.888236     -6.846636      1.253331
  N      -2.464679     -7.174568      2.587712
  C      -3.306312     -8.036694      3.374855
  C      -4.047639     -7.304115      4.510226
  N      -4.691136     -6.097872      4.061794
  Mo     -4.156672     -4.048876      3.765958
  N      -2.403599     -4.767706      4.386414
  C      -1.249313     -5.166027      3.609186
  C      -1.250979     -6.657798      3.165553
  H      -0.320265     -4.973770      4.172176
  H      -1.210208     -4.519943      2.724132
  H      -1.010022     -7.285869      4.037951
  H      -0.408341     -6.764127      2.455937
  H      -4.797249     -7.975512      4.959649
  H      -3.326164     -7.080889      5.309221
  H      -4.037949     -8.508633      2.701511
  H      -2.715494     -8.853149      3.832775
  H      -4.464068     -5.914786      0.094429
  H      -5.029864     -6.586562      1.627380
  H      -2.089142     -6.266557      0.766855
  H      -3.039583     -7.765427      0.650153
  C      -3.423253     -3.739755      1.181772
  C      -3.272211     -3.450874     -0.193741
  C      -2.609064     -2.289217     -0.540367
  C      -2.078212     -1.454678      0.457076
  C      -2.221332     -1.804339      1.802442
  C      -1.423979     -1.123359      2.851552
  O      -1.002428     -1.731099      3.837600
  C      -1.151804      0.370631      2.682275
  O      -1.395416      1.071174      1.742290
  Br     -0.322146      1.132185      4.321737
  N      -2.900467     -2.933444      2.150250
  C      -6.033275     -5.962160      4.012591
  C      -7.114203     -6.840579      4.186304
  C      -8.394270     -6.329073      3.963909
  C      -8.590972     -5.009068      3.556879
  C      -7.472998     -4.179158      3.402263
  C      -7.634027     -2.783435      2.924906
  O      -8.744819     -2.317083      2.639924
  C      -6.394950     -2.004514      2.834868
  O      -5.239125     -2.388700      3.140913
  Br     -6.571486     -0.203229      2.198147
  N      -6.245262     -4.665047      3.662481
  C      -2.521533     -4.990399      5.731151
  C      -1.495435     -5.393415      6.598153
  C      -1.823543     -5.627456      7.926918
  C      -3.152965     -5.541364      8.322711
  C      -4.144765     -5.120565      7.413825
  C      -5.554077     -5.452275      7.966123
  O      -5.587970     -6.597273      8.398468
  C      -6.643623     -4.472404      8.261551
  O      -6.728499     -2.164552      6.699150
  Br     -8.306365     -5.641599      9.153901
  N      -3.812159     -4.761547      6.155633
  H      -3.706256     -4.108245     -0.945582
  H      -2.486775     -2.019573     -1.590075
  H      -1.503188     -0.572299      0.192084
  H      -6.961823     -7.875647      4.485690
  H      -9.257040     -6.982904      4.100917
  H      -9.576651     -4.598441      3.349943
  H      -0.480998     -5.524906      6.225829
  H      -1.056684     -5.928596      8.642022
  H      -3.456055     -5.832956      9.325395
  N      -3.435465     -2.299135      4.966842
  H      -2.537907     -2.468517      5.426115
  H      -4.157528     -2.078368      5.665406
  H      -3.321588     -1.475491      4.375345
  N      -6.042803     -2.666421      5.915129
  N      -6.645666     -3.273660      8.429650
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.155895891745
  N      -4.077397     -4.743657      1.782636
  C      -4.202754     -6.037533      1.160633
  C      -2.886870     -6.854271      1.259546
  N      -2.468054     -7.179187      2.595894
  C      -3.315117     -8.034865      3.383993
  C      -4.058258     -7.296259      4.514109
  N      -4.700431     -6.090569      4.061049
  Mo     -4.160258     -4.051694      3.760917
  N      -2.409049     -4.763939      4.384568
  C      -1.254398     -5.165270      3.609461
  C      -1.256197     -6.659801      3.175104
  H      -0.325471     -4.970072      4.171186
  H      -1.215059     -4.524966      2.720181
  H      -1.018153     -7.283114      4.051736
  H      -0.411745     -6.770369      2.468296
  H      -4.809147     -7.964895      4.965037
  H      -3.337551     -7.070566      5.313011
  H      -4.045432     -8.508210      2.710100
  H      -2.727770     -8.850274      3.847866
  H      -4.456471     -5.923526      0.092572
  H      -5.028336     -6.589303      1.625694
  H      -2.084933     -6.278197      0.773654
  H      -3.039025     -7.774565      0.659250
  C      -3.416516     -3.746594      1.179165
  C      -3.252466     -3.463961     -0.196194
  C      -2.586043     -2.304496     -0.542895
  C      -2.064401     -1.464813      0.455079
  C      -2.219347     -1.809240      1.800215
  C      -1.428332     -1.123585      2.851407
  O      -1.010335     -1.724342      3.841236
  C      -1.155854      0.372873      2.675923
  O      -1.401118      1.066013      1.732192
  Br     -0.327866      1.141621      4.309293
  N      -2.899836     -2.936801      2.148495
  C      -6.044220     -5.955056      4.009975
  C      -7.125018     -6.832404      4.183101
  C      -8.405005     -6.319380      3.961120
  C      -8.600385     -4.999514      3.554442
  C      -7.480976     -4.171580      3.398924
  C      -7.637847     -2.775182      2.923843
  O      -8.745675     -2.304044      2.637640
  C      -6.395782     -2.000335      2.836544
  O      -5.242233     -2.389513      3.143548
  Br     -6.564590     -0.197527      2.202907
  N      -6.254318     -4.658815      3.657610
  C      -2.520842     -4.983352      5.731550
  C      -1.488950     -5.377411      6.594456
  C      -1.807956     -5.610655      7.926302
  C      -3.136223     -5.539338      8.327380
  C      -4.130630     -5.127325      7.420030
  C      -5.531788     -5.494483      7.945898
  O      -5.570741     -6.654555      8.300633
  C      -6.586146     -4.511746      8.286751
  O      -6.751324     -2.092628      6.748895
  Br     -8.311661     -5.726809      9.104634
  N      -3.811390     -4.763379      6.160630
  H      -3.679049     -4.125321     -0.948827
  H      -2.453860     -2.040631     -1.592767
  H      -1.487578     -0.583353      0.190786
  H      -6.974231     -7.867225      4.483717
  H      -9.268346     -6.972130      4.099098
  H      -9.585733     -4.587409      3.349135
  H      -0.475036     -5.502336      6.218478
  H      -1.034399     -5.903854      8.636645
  H      -3.436480     -5.837232      9.329781
  N      -3.456932     -2.293985      4.963349
  H      -2.562056     -2.458363      5.429148
  H      -4.184378     -2.064780      5.655759
  H      -3.343974     -1.471782      4.369844
  N      -6.099018     -2.567096      5.926292
  N      -6.591772     -3.331079      8.495370
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.163444672989
  N      -4.075439     -4.747148      1.780755
  C      -4.198373     -6.043284      1.161845
  C      -2.884176     -6.861650      1.267683
  N      -2.470624     -7.183130      2.606340
  C      -3.323011     -8.033262      3.394696
  C      -4.067968     -7.289207      4.519443
  N      -4.708201     -6.083893      4.062154
  Mo     -4.165235     -4.052806      3.757684
  N      -2.414104     -4.758610      4.382821
  C      -1.258610     -5.163052      3.610172
  C      -1.260528     -6.660917      3.186677
  H      -0.329969     -4.964265      4.170925
  H      -1.218658     -4.529023      2.716542
  H      -1.025514     -7.278518      4.068217
  H      -0.414247     -6.776760      2.482957
  H      -4.820480     -7.955233      4.971472
  H      -3.348383     -7.061623      5.318516
  H      -4.051880     -8.507818      2.720210
  H      -2.739378     -8.847898      3.864569
  H      -4.448269     -5.932742      0.092535
  H      -5.026160     -6.592818      1.625874
  H      -2.079136     -6.289283      0.782548
  H      -3.036361     -7.783866      0.670366
  C      -3.411481     -3.751947      1.178058
  C      -3.235608     -3.475426     -0.197352
  C      -2.565996     -2.318544     -0.544789
  C      -2.052528     -1.473974      0.452711
  C      -2.218362     -1.812028      1.798125
  C      -1.430052     -1.123014      2.849823
  O      -1.013639     -1.719866      3.842373
  C      -1.153517      0.372484      2.666215
  O      -1.400903      1.059445      1.718142
  Br     -0.317700      1.147359      4.291568
  N      -2.900880     -2.938138      2.147642
  C      -6.053462     -5.949013      4.009654
  C      -7.133921     -6.825507      4.183040
  C      -8.414223     -6.311258      3.961997
  C      -8.608861     -4.991620      3.555732
  C      -7.488519     -4.165034      3.399168
  C      -7.643368     -2.768019      2.926650
  O      -8.749247     -2.293317      2.639619
  C      -6.399472     -1.996301      2.840631
  O      -5.247613     -2.388821      3.146801
  Br     -6.562527     -0.192877      2.207764
  N      -6.262344     -4.653298      3.655689
  C      -2.519502     -4.974558      5.730890
  C      -1.480288     -5.360090      6.589401
  C      -1.790081     -5.594950      7.922995
  C      -3.117949     -5.539526      8.328008
  C      -4.115692     -5.133776      7.423432
  C      -5.514181     -5.539071      7.920266
  O      -5.562435     -6.747200      8.176094
  C      -6.542073     -4.545803      8.305763
  O      -6.774493     -2.015988      6.797689
  Br     -8.321833     -5.800867      9.042232
  N      -3.809657     -4.764161      6.164454
  H      -3.654896     -4.141163     -0.950300
  H      -2.424038     -2.061035     -1.595096
  H      -1.472821     -0.594562      0.188112
  H      -6.984210     -7.860033      4.485001
  H      -9.277942     -6.963065      4.101343
  H      -9.594020     -4.578168      3.352345
  H      -0.466924     -5.476793      6.209419
  H      -1.010101     -5.881436      8.629165
  H      -3.415017     -5.845823      9.329219
  N      -3.480527     -2.286675      4.960748
  H      -2.587550     -2.448679      5.430537
  H      -4.211310     -2.045836      5.649127
  H      -3.368409     -1.464817      4.366427
  N      -6.154279     -2.465136      5.947179
  N      -6.547380     -3.375309      8.554316
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.170969346349
  N      -4.072615     -4.754891      1.780078
  C      -4.192875     -6.051663      1.161515
  C      -2.879903     -6.870862      1.271475
  N      -2.471066     -7.191297      2.611624
  C      -3.328858     -8.037425      3.399254
  C      -4.074468     -7.290722      4.521222
  N      -4.713904     -6.085352      4.063209
  Mo     -4.168374     -4.059401      3.755405
  N      -2.413877     -4.760211      4.379585
  C      -1.258257     -5.167709      3.607469
  C      -1.261565     -6.667987      3.192638
  H      -0.329106     -4.966284      4.166521
  H      -1.218719     -4.538966      2.710386
  H      -1.029263     -7.280985      4.077941
  H      -0.414124     -6.788849      2.491328
  H      -4.828019     -7.955087      4.974124
  H      -3.355262     -7.062608      5.319675
  H      -4.056787     -8.511643      2.723890
  H      -2.748890     -8.852320      3.872653
  H      -4.439566     -5.941780      0.091641
  H      -5.022414     -6.600593      1.623731
  H      -2.072058     -6.300721      0.787783
  H      -3.032356     -7.793645      0.674900
  C      -3.405860     -3.759688      1.178747
  C      -3.220339     -3.486998     -0.195767
  C      -2.549954     -2.330312     -0.542026
  C      -2.045468     -1.481111      0.455779
  C      -2.220045     -1.815264      1.800777
  C      -1.439386     -1.122062      2.856302
  O      -1.024836     -1.716613      3.851346
  C      -1.168645      0.375141      2.672918
  O      -1.421703      1.061548      1.724843
  Br     -0.335543      1.150991      4.297004
  N      -2.902052     -2.942000      2.148993
  C      -6.060617     -5.950998      4.012200
  C      -7.140589     -6.826859      4.187261
  C      -8.421568     -6.310850      3.970881
  C      -8.616392     -4.990674      3.567294
  C      -7.495377     -4.165319      3.408071
  C      -7.648822     -2.766756      2.941159
  O      -8.753312     -2.287152      2.657515
  C      -6.402403     -1.997862      2.853785
  O      -5.251089     -2.391620      3.154475
  Br     -6.564573     -0.192280      2.226074
  N      -6.269270     -4.655518      3.659021
  C      -2.512030     -4.972797      5.728697
  C      -1.467147     -5.352378      6.584689
  C      -1.770169     -5.586856      7.919849
  C      -3.097701     -5.542180      8.329185
  C      -4.096469     -5.143104      7.424275
  C      -5.496274     -5.562413      7.878748
  O      -5.573688     -6.755610      8.059101
  C      -6.491026     -4.560700      8.297674
  O      -6.792939     -1.909067      6.844015
  Br     -8.350525     -5.829955      8.900374
  N      -3.800081     -4.770125      6.165917
  H      -3.632667     -4.156109     -0.949365
  H      -2.400712     -2.076557     -1.591825
  H      -1.466399     -0.601447      0.192268
  H      -6.991483     -7.861529      4.489179
  H      -9.285421     -6.961833      4.112967
  H      -9.601938     -4.575569      3.369099
  H      -0.454293     -5.463019      6.202615
  H      -0.985099     -5.867760      8.623207
  H      -3.391784     -5.853038      9.329991
  N      -3.500143     -2.280370      4.958421
  H      -2.608513     -2.445538      5.428661
  H      -4.230042     -2.018221      5.643509
  H      -3.388046     -1.458977      4.362800
  N      -6.207548     -2.329920      5.958191
  N      -6.494232     -3.401704      8.596094
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.177050883896
  N      -4.070505     -4.761654      1.781319
  C      -4.191084     -6.058741      1.163583
  C      -2.879462     -6.879412      1.275178
  N      -2.471278     -7.199032      2.615823
  C      -3.331867     -8.041065      3.405591
  C      -4.075622     -7.291292      4.526980
  N      -4.716309     -6.086573      4.068354
  Mo     -4.167716     -4.065367      3.754982
  N      -2.407513     -4.760293      4.375830
  C      -1.255312     -5.172041      3.599858
  C      -1.261159     -6.674696      3.194934
  H      -0.323521     -4.966998      4.153315
  H      -1.220090     -4.549527      2.698082
  H      -1.029764     -7.282748      4.083805
  H      -0.414024     -6.801162      2.494298
  H      -4.828172     -7.954301      4.983451
  H      -3.354954     -7.060979      5.323497
  H      -4.060369     -8.515468      2.730999
  H      -2.753964     -8.856144      3.880874
  H      -4.436942     -5.949381      0.093464
  H      -5.021519     -6.606432      1.625703
  H      -2.070364     -6.311638      0.790745
  H      -3.033982     -7.802595      0.679622
  C      -3.401078     -3.767479      1.179765
  C      -3.207015     -3.499806     -0.194352
  C      -2.535120     -2.343485     -0.541033
  C      -2.039558     -1.488719      0.456941
  C      -2.223704     -1.817939      1.802251
  C      -1.452338     -1.121410      2.862188
  O      -1.045070     -1.713548      3.861113
  C      -1.182923      0.376544      2.679382
  O      -1.435735      1.062519      1.731723
  Br     -0.349900      1.151565      4.302137
  N      -2.903987     -2.945129      2.149675
  C      -6.064099     -5.952087      4.020833
  C      -7.143590     -6.826887      4.200046
  C      -8.425141     -6.308803      3.992711
  C      -8.620777     -4.987938      3.592461
  C      -7.499504     -4.163974      3.426967
  C      -7.652849     -2.764033      2.965403
  O      -8.756628     -2.280521      2.687799
  C      -6.403679     -1.997951      2.871421
  O      -5.252073     -2.393093      3.164154
  Br     -6.567508     -0.190351      2.246460
  N      -6.272748     -4.656754      3.668898
  C      -2.496916     -4.966906      5.727079
  C      -1.451592     -5.341713      6.584882
  C      -1.756292     -5.575636      7.920611
  C      -3.085536     -5.539214      8.329401
  C      -4.079038     -5.145628      7.419456
  C      -5.485379     -5.582524      7.822552
  O      -5.594740     -6.786797      7.899220
  C      -6.456023     -4.578320      8.269650
  O      -6.814414     -1.818987      6.883665
  Br     -8.393382     -5.850044      8.727622
  N      -3.782765     -4.770747      6.164960
  H      -3.612550     -4.173109     -0.948079
  H      -2.378308     -2.094477     -1.591125
  H      -1.461019     -0.608459      0.193898
  H      -6.994680     -7.861538      4.502079
  H      -9.288719     -6.958701      4.140637
  H      -9.607062     -4.570998      3.402721
  H      -0.437800     -5.448905      6.205446
  H      -0.970875     -5.852547      8.624490
  H      -3.382006     -5.854807      9.328278
  N      -3.513892     -2.274788      4.958521
  H      -2.622309     -2.438485      5.430750
  H      -4.241064     -1.995460      5.638397
  H      -3.402357     -1.457159      4.357024
  N      -6.251749     -2.212402      5.965873
  N      -6.455555     -3.434870      8.617791
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.182440286482
  N      -4.068661     -4.768398      1.785150
  C      -4.189612     -6.064328      1.166281
  C      -2.878335     -6.885159      1.277100
  N      -2.468757     -7.205887      2.617257
  C      -3.330199     -8.045512      3.408861
  C      -4.071550     -7.295664      4.532407
  N      -4.715615     -6.091697      4.076233
  Mo     -4.165290     -4.074089      3.758744
  N      -2.396104     -4.762306      4.373743
  C      -1.249202     -5.176923      3.591502
  C      -1.257657     -6.680968      3.194134
  H      -0.314034     -4.968636      4.138048
  H      -1.220337     -4.559359      2.685991
  H      -1.026232     -7.285444      4.085334
  H      -0.411229     -6.811837      2.493207
  H      -4.821077     -7.959148      4.992407
  H      -3.348583     -7.063501      5.326427
  H      -4.059718     -8.519393      2.734960
  H      -2.752862     -8.861292      3.883596
  H      -4.436228     -5.953991      0.096347
  H      -5.019840     -6.612313      1.628206
  H      -2.069202     -6.318252      0.792023
  H      -3.034480     -7.807823      0.681273
  C      -3.398342     -3.773969      1.184172
  C      -3.198790     -3.509096     -0.189381
  C      -2.529462     -2.350883     -0.535841
  C      -2.040941     -1.492187      0.461581
  C      -2.227459     -1.819561      1.806464
  C      -1.455453     -1.120362      2.863782
  O      -1.038115     -1.712773      3.859444
  C      -1.188779      0.376172      2.676138
  O      -1.458266      1.062003      1.730454
  Br     -0.333095      1.155289      4.288530
  N      -2.906709     -2.948005      2.153692
  C      -6.064193     -5.956588      4.034580
  C      -7.142898     -6.830601      4.218863
  C      -8.425480     -6.310690      4.024370
  C      -8.622875     -4.988934      3.628603
  C      -7.502285     -4.165506      3.454742
  C      -7.659011     -2.765023      2.996487
  O      -8.763717     -2.280057      2.726348
  C      -6.407649     -2.000094      2.894086
  O      -5.254668     -2.395493      3.178494
  Br     -6.576325     -0.189735      2.274343
  N      -6.273279     -4.660507      3.685680
  C      -2.475995     -4.963612      5.726416
  C      -1.433599     -5.336204      6.589478
  C      -1.745557     -5.570449      7.924431
  C      -3.077994     -5.539954      8.331062
  C      -4.063714     -5.152147      7.413280
  C      -5.483806     -5.595220      7.756646
  O      -5.632580     -6.797667      7.731521
  C      -6.441555     -4.585897      8.224832
  O      -6.843079     -1.723994      6.910622
  Br     -8.449397     -5.846549      8.507550
  N      -3.759996     -4.774184      6.163328
  H      -3.598155     -4.185775     -0.943391
  H      -2.368741     -2.104150     -1.585676
  H      -1.464445     -0.610097      0.198876
  H      -6.993116     -7.865357      4.519821
  H      -9.288223     -6.959867      4.179675
  H      -9.610537     -4.570526      3.449136
  H      -0.417267     -5.440706      6.215832
  H      -0.961686     -5.844042      8.631783
  H      -3.377844     -5.858196      9.328443
  N      -3.528641     -2.273643      4.965918
  H      -2.636903     -2.433743      5.440102
  H      -4.253552     -1.977522      5.639211
  H      -3.417425     -1.461223      4.357635
  N      -6.295680     -2.092873      5.971465
  N      -6.434453     -3.457918      8.620174
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.187107775417
  N      -4.066407     -4.777089      1.788755
  C      -4.190886     -6.071702      1.168687
  C      -2.879992     -6.893851      1.274708
  N      -2.465388     -7.215983      2.613121
  C      -3.326031     -8.052702      3.409000
  C      -4.061045     -7.302581      4.537109
  N      -4.709824     -6.099204      4.085877
  Mo     -4.157102     -4.085649      3.762793
  N      -2.376499     -4.768019      4.368135
  C      -1.237619     -5.186855      3.576852
  C      -1.251539     -6.691981      3.185540
  H      -0.297389     -4.976964      4.114321
  H      -1.216630     -4.573772      2.667939
  H      -1.019330     -7.294013      4.078116
  H      -0.407209     -6.827814      2.482730
  H      -4.805961     -7.966670      5.003281
  H      -3.333072     -7.068644      5.326044
  H      -4.059021     -8.525350      2.738016
  H      -2.748298     -8.869939      3.881169
  H      -4.441054     -5.960319      0.099550
  H      -5.020298     -6.619469      1.632787
  H      -2.071798     -6.328068      0.786427
  H      -3.039904     -7.816189      0.679097
  C      -3.394975     -3.782817      1.187674
  C      -3.190186     -3.521305     -0.185909
  C      -2.521442     -2.361801     -0.532115
  C      -2.042200     -1.497827      0.466046
  C      -2.235265     -1.821932      1.811822
  C      -1.475697     -1.118051      2.874768
  O      -1.070659     -1.709110      3.876333
  C      -1.219444      0.378989      2.695213
  O      -1.486632      1.068719      1.754422
  Br     -0.373285      1.154966      4.311811
  N      -2.909691     -2.953115      2.156875
  C      -6.058767     -5.961495      4.054515
  C      -7.136728     -6.833802      4.247215
  C      -8.420304     -6.310937      4.071588
  C      -8.619256     -4.988049      3.680821
  C      -7.499760     -4.166229      3.493257
  C      -7.661515     -2.765829      3.036771
  O      -8.767908     -2.280142      2.777726
  C      -6.408775     -2.002603      2.919070
  O      -5.253997     -2.398528      3.192802
  Br     -6.583690     -0.190265      2.302811
  N      -6.267871     -4.664081      3.709019
  C      -2.446696     -4.963128      5.722163
  C      -1.411937     -5.337180      6.594317
  C      -1.738171     -5.570801      7.926732
  C      -3.074334     -5.539717      8.329039
  C      -4.048506     -5.154727      7.401649
  C      -5.485901     -5.589137      7.682068
  O      -5.674043     -6.780950      7.559482
  C      -6.440344     -4.575727      8.158975
  O      -6.870689     -1.623033      6.916996
  Br     -8.507325     -5.807347      8.240012
  N      -3.728999     -4.776174      6.156517
  H      -3.583125     -4.201242     -0.940502
  H      -2.355429     -2.117452     -1.582284
  H      -1.469870     -0.612764      0.204145
  H      -6.985479     -7.868724      4.547014
  H      -9.282020     -6.958309      4.238806
  H      -9.608388     -4.567165      3.515972
  H      -0.392048     -5.443468      6.230287
  H      -0.959722     -5.844277      8.639974
  H      -3.379493     -5.857020      9.325270
  N      -3.532829     -2.277536      4.972384
  H      -2.640940     -2.431802      5.448444
  H      -4.254821     -1.964258      5.638582
  H      -3.420808     -1.472977      4.353035
  N      -6.329334     -1.973387      5.965470
  N      -6.424940     -3.463670      8.595893
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.190821700477
  N      -4.064397     -4.783224      1.797150
  C      -4.191868     -6.074890      1.173164
  C      -2.879708     -6.896212      1.271663
  N      -2.458634     -7.222272      2.607048
  C      -3.317002     -8.058850      3.404809
  C      -4.045623     -7.312697      4.539332
  N      -4.701008     -6.109802      4.096992
  Mo     -4.148500     -4.099830      3.773714
  N      -2.355127     -4.774954      4.368099
  C      -1.223860     -5.195425      3.568306
  C      -1.242644     -6.700392      3.177463
  H      -0.278966     -4.986102      4.097957
  H      -1.210287     -4.583945      2.658025
  H      -1.010920     -7.302943      4.069709
  H      -0.399351     -6.838650      2.473569
  H      -4.784493     -7.979482      5.010265
  H      -3.312368     -7.077943      5.323269
  H      -4.053671     -8.528789      2.735941
  H      -2.737857     -8.878178      3.871705
  H      -4.446890     -5.960804      0.105500
  H      -5.018866     -6.624382      1.639179
  H      -2.074181     -6.329168      0.781047
  H      -3.042064     -7.816912      0.674516
  C      -3.394790     -3.787535      1.197776
  C      -3.189530     -3.525234     -0.175068
  C      -2.529071     -2.361537     -0.521212
  C      -2.054871     -1.495603      0.475969
  C      -2.241363     -1.822167      1.820924
  C      -1.472604     -1.112668      2.872434
  O      -1.036637     -1.701875      3.863308
  C      -1.224414      0.382751      2.678622
  O      -1.530942      1.069338      1.742832
  Br     -0.332030      1.173363      4.270430
  N      -2.913294     -2.955685      2.167502
  C      -6.050465     -5.970586      4.076375
  C      -7.126273     -6.843273      4.274941
  C      -8.411513     -6.318901      4.121228
  C      -8.613284     -4.994264      3.739003
  C      -7.496284     -4.172446      3.539375
  C      -7.665803     -2.772231      3.086241
  O      -8.774939     -2.287907      2.838558
  C      -6.413522     -2.008300      2.952606
  O      -5.256661     -2.403335      3.214913
  Br     -6.597509     -0.194693      2.340643
  N      -6.260658     -4.671230      3.738162
  C      -2.419084     -4.966114      5.722534
  C      -1.396529     -5.344345      6.607617
  C      -1.744224     -5.578251      7.934680
  C      -3.085315     -5.543857      8.327497
  C      -4.045495     -5.160592      7.387926
  C      -5.501031     -5.578486      7.603313
  O      -5.721246     -6.753210      7.393909
  C      -6.457978     -4.561828      8.080415
  O      -6.906084     -1.528073      6.912817
  Br     -8.566080     -5.748334      7.938911
  N      -3.701776     -4.780598      6.149924
  H      -3.577921     -4.207085     -0.930043
  H      -2.365128     -2.116027     -1.570591
  H      -1.488509     -0.606360      0.214069
  H      -6.971386     -7.878467      4.571213
  H      -9.271233     -6.965519      4.300104
  H      -9.604296     -4.571622      3.590753
  H      -0.371482     -5.453516      6.258454
  H      -0.974782     -5.853477      8.656893
  H      -3.398696     -5.858847      9.321688
  N      -3.540505     -2.288403      4.993191
  H      -2.649428     -2.433620      5.473101
  H      -4.262391     -1.962264      5.652677
  H      -3.426729     -1.491913      4.364406
  N      -6.361233     -1.863444      5.957995
  N      -6.433233     -3.465916      8.555594
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.193458885053
  N      -4.061652     -4.791627      1.801910
  C      -4.196034     -6.080933      1.174916
  C      -2.883426     -6.904532      1.263617
  N      -2.454401     -7.234713      2.595381
  C      -3.311598     -8.069644      3.396415
  C      -4.030092     -7.325507      4.537719
  N      -4.689855     -6.121773      4.105254
  Mo     -4.134903     -4.116717      3.781432
  N      -2.329565     -4.786827      4.361871
  C      -1.207217     -5.212746      3.553546
  C      -1.235014     -6.717871      3.163206
  H      -0.256635     -5.007051      4.074895
  H      -1.199551     -4.602875      2.641826
  H      -1.005975     -7.321316      4.055572
  H      -0.392788     -6.860992      2.458813
  H      -4.763738     -7.993598      5.014595
  H      -3.290072     -7.091222      5.315767
  H      -4.054310     -8.534749      2.731020
  H      -2.732801     -8.893069      3.857294
  H      -4.457181     -5.964680      0.108958
  H      -5.021110     -6.630249      1.645138
  H      -2.080141     -6.337614      0.768606
  H      -3.050784     -7.824091      0.665859
  C      -3.390539     -3.796199      1.203844
  C      -3.180084     -3.535567     -0.169081
  C      -2.520426     -2.371081     -0.515447
  C      -2.058181     -1.499427      0.483476
  C      -2.252950     -1.822869      1.829940
  C      -1.502010     -1.101818      2.886220
  O      -1.086404     -1.679686      3.891370
  C      -1.278858      0.398033      2.698150
  O      -1.584775      1.082576      1.765113
  Br     -0.402048      1.194979      4.290636
  N      -2.917182     -2.960305      2.175064
  C      -6.039522     -5.978771      4.096826
  C      -7.113132     -6.850987      4.301889
  C      -8.399301     -6.323026      4.174812
  C      -8.602484     -4.996053      3.801370
  C      -7.487729     -4.175836      3.588329
  C      -7.663598     -2.776217      3.136473
  O      -8.774630     -2.291368      2.900919
  C      -6.411810     -2.013405      2.982963
  O      -5.253675     -2.408794      3.232381
  Br     -6.602901     -0.200374      2.370194
  N      -6.248876     -4.676758      3.767765
  C      -2.389150     -4.972024      5.716731
  C      -1.380079     -5.356093      6.615445
  C      -1.749955     -5.584928      7.938028
  C      -3.095174     -5.540362      8.319987
  C      -4.042318     -5.159423      7.366920
  C      -5.511905     -5.552574      7.527867
  O      -5.753282     -6.709449      7.251386
  C      -6.472497     -4.529720      7.998867
  O      -6.922099     -1.427321      6.898656
  Br     -8.603309     -5.648333      7.648858
  N      -3.672936     -4.782052      6.135729
  H      -3.561290     -4.220680     -0.925196
  H      -2.350562     -2.127876     -1.565600
  H      -1.498774     -0.605773      0.222411
  H      -6.954660     -7.886779      4.594014
  H      -9.257291     -6.967316      4.367854
  H      -9.594714     -4.570041      3.672434
  H      -0.350202     -5.472268      6.281766
  H      -0.990529     -5.862144      8.670846
  H      -3.416745     -5.846809      9.314145
  N      -3.533529     -2.305380      5.008930
  H      -2.643646     -2.442602      5.492586
  H      -4.252894     -1.968560      5.663546
  H      -3.414460     -1.518358      4.368551
  N      -6.370984     -1.755961      5.946634
  N      -6.433596     -3.449863      8.504822
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.194980729657
  N      -4.058770     -4.796432      1.806371
  C      -4.197529     -6.082431      1.174328
  C      -2.883296     -6.905894      1.254623
  N      -2.449887     -7.243303      2.582978
  C      -3.308022     -8.079195      3.381428
  C      -4.018547     -7.339795      4.528717
  N      -4.680973     -6.134225      4.107130
  Mo     -4.126350     -4.133619      3.790383
  N      -2.312137     -4.796523      4.359760
  C      -1.195366     -5.227375      3.547530
  C      -1.230315     -6.732157      3.155097
  H      -0.241153     -5.027148      4.064564
  H      -1.189693     -4.617214      2.635633
  H      -1.009327     -7.337175      4.048445
  H      -0.384863     -6.879320      2.455149
  H      -4.748491     -8.010079      5.007602
  H      -3.273711     -7.107712      5.303520
  H      -4.055681     -8.536255      2.716226
  H      -2.731692     -8.908420      3.835129
  H      -4.463212     -5.963070      0.110001
  H      -5.019990     -6.633356      1.646837
  H      -2.082311     -6.336428      0.759458
  H      -3.052292     -7.822800      0.653606
  C      -3.386003     -3.800404      1.212405
  C      -3.168938     -3.540341     -0.159747
  C      -2.517763     -2.371961     -0.506132
  C      -2.068188     -1.495237      0.493631
  C      -2.264092     -1.819174      1.839853
  C      -1.515926     -1.087569      2.889791
  O      -1.068039     -1.659647      3.884376
  C      -1.302310      0.412777      2.686842
  O      -1.661759      1.095522      1.768650
  Br     -0.379253      1.221295      4.250360
  N      -2.923890     -2.959151      2.186289
  C      -6.031250     -5.990377      4.103400
  C      -7.100651     -6.865927      4.306528
  C      -8.388216     -6.336770      4.203620
  C      -8.594126     -5.006874      3.841157
  C      -7.482795     -4.184568      3.626482
  C      -7.665049     -2.785597      3.177784
  O      -8.777638     -2.301060      2.949661
  C      -6.414639     -2.022066      3.009638
  O      -5.255584     -2.416879      3.248563
  Br     -6.612107     -0.211607      2.390507
  N      -6.240415     -4.685004      3.790298
  C      -2.373809     -4.977473      5.714263
  C      -1.377000     -5.364717      6.625548
  C      -1.764983     -5.586576      7.944127
  C      -3.112563     -5.530485      8.314866
  C      -4.050504     -5.154487      7.350134
  C      -5.526674     -5.527869      7.482799
  O      -5.777249     -6.673331      7.171495
  C      -6.484776     -4.500028      7.950043
  O      -6.922851     -1.344452      6.903591
  Br     -8.626179     -5.547909      7.448550
  N      -3.660735     -4.781867      6.123207
  H      -3.540114     -4.230340     -0.916951
  H      -2.344902     -2.130186     -1.555942
  H      -1.517109     -0.596509      0.233230
  H      -6.937087     -7.902945      4.590323
  H      -9.244039     -6.981287      4.403276
  H      -9.587583     -4.579455      3.728810
  H      -0.343192     -5.486470      6.306229
  H      -1.014735     -5.864006      8.686486
  H      -3.440977     -5.823553      9.310657
  N      -3.536682     -2.326709      5.033122
  H      -2.647271     -2.455143      5.519480
  H      -4.255012     -1.995496      5.691106
  H      -3.414345     -1.542560      4.389938
  N      -6.365785     -1.672831      5.958233
  N      -6.428138     -3.432803      8.477938
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.196404355749
  N      -4.055377     -4.798247      1.806236
  C      -4.197303     -6.081797      1.169729
  C      -2.882597     -6.907170      1.245160
  N      -2.448770     -7.252391      2.571480
  C      -3.310097     -8.089468      3.365239
  C      -4.014466     -7.352881      4.516207
  N      -4.676031     -6.144885      4.101611
  Mo     -4.121188     -4.147796      3.795654
  N      -2.302842     -4.805437      4.356698
  C      -1.189318     -5.242758      3.544228
  C      -1.230749     -6.747327      3.151111
  H      -0.232969     -5.048837      4.059936
  H      -1.182106     -4.632062      2.632334
  H      -1.021435     -7.352538      4.047200
  H      -0.379436     -6.899930      2.459326
  H      -4.743554     -8.023930      4.995639
  H      -3.267149     -7.122995      5.290163
  H      -4.061804     -8.537310      2.698468
  H      -2.738652     -8.925461      3.813029
  H      -4.464897     -5.959816      0.106304
  H      -5.018729     -6.633368      1.643127
  H      -2.081760     -6.335716      0.752174
  H      -3.052165     -7.821361      0.640279
  C      -3.378281     -3.802674      1.217746
  C      -3.149444     -3.544752     -0.153280
  C      -2.503818     -2.373991     -0.499461
  C      -2.071366     -1.490476      0.501514
  C      -2.275982     -1.812341      1.847056
  C      -1.538746     -1.066633      2.893919
  O      -1.101072     -1.620051      3.902980
  C      -1.344371      0.436342      2.676166
  O      -1.718768      1.104837      1.754541
  Br     -0.347668      1.257195      4.192297
  N      -2.931915     -2.954202      2.194623
  C      -6.027049     -6.001209      4.093312
  C      -7.092422     -6.882193      4.286875
  C      -8.381950     -6.353882      4.193999
  C      -8.589246     -5.020210      3.843681
  C      -7.480361     -4.193278      3.641885
  C      -7.666051     -2.794539      3.198183
  O      -8.778837     -2.308895      2.973744
  C      -6.416148     -2.029617      3.024848
  O      -5.257078     -2.423855      3.257229
  Br     -6.616882     -0.222187      2.398347
  N      -6.234993     -4.692008      3.799363
  C      -2.370064     -4.982328      5.710393
  C      -1.380120     -5.369316      6.629367
  C      -1.776700     -5.581650      7.946808
  C      -3.124964     -5.515430      8.309427
  C      -4.060324     -5.145959      7.337687
  C      -5.536995     -5.508255      7.477227
  O      -5.792400     -6.652662      7.169763
  C      -6.484335     -4.470449      7.954381
  O      -6.891446     -1.286979      6.935194
  Br     -8.637960     -5.451081      7.411344
  N      -3.660837     -4.780298      6.110605
  H      -3.507347     -4.241026     -0.911452
  H      -2.323179     -2.135935     -1.548749
  H      -1.528164     -0.586656      0.242362
  H      -6.924544     -7.921261      4.559954
  H      -9.237446     -7.000800      4.387002
  H      -9.583724     -4.592945      3.738790
  H      -0.344135     -5.494699      6.318286
  H      -1.031623     -5.856544      8.695780
  H      -3.456650     -5.792749      9.308655
  N      -3.539303     -2.347476      5.053673
  H      -2.649208     -2.470540      5.540023
  H      -4.256975     -2.035397      5.721716
  H      -3.416668     -1.560135      4.414905
  N      -6.335540     -1.625496      5.995579
  N      -6.400039     -3.411869      8.493411
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.197875908760
  N      -4.050895     -4.800501      1.803778
  C      -4.195893     -6.082474      1.163489
  C      -2.881669     -6.910784      1.233869
  N      -2.447246     -7.262606      2.558812
  C      -3.311383     -8.101641      3.349127
  C      -4.010373     -7.366470      4.503556
  N      -4.669859     -6.155752      4.093586
  Mo     -4.113964     -4.162424      3.799409
  N      -2.292960     -4.814806      4.349685
  C      -1.181724     -5.258679      3.538736
  C      -1.230225     -6.762921      3.144493
  H      -0.223897     -5.072820      4.054828
  H      -1.171177     -4.646139      2.627624
  H      -1.031446     -7.367853      4.043113
  H      -0.373569     -6.920568      2.460801
  H      -4.739509     -8.037620      4.984094
  H      -3.261671     -7.137505      5.277513
  H      -4.067233     -8.540638      2.680724
  H      -2.745092     -8.944558      3.791034
  H      -4.465838     -5.958519      0.100877
  H      -5.016119     -6.634189      1.638704
  H      -2.080970     -6.337584      0.742130
  H      -3.052079     -7.822896      0.625709
  C      -3.370829     -3.806209      1.220026
  C      -3.128023     -3.551698     -0.149220
  C      -2.483135     -2.381159     -0.496984
  C      -2.066437     -1.491179      0.503730
  C      -2.285204     -1.808591      1.848418
  C      -1.561741     -1.050532      2.894904
  O      -1.133187     -1.588008      3.914764
  C      -1.381793      0.455569      2.667416
  O      -1.819380      1.123721      1.773679
  Br     -0.418786      1.295925      4.182402
  N      -2.938382     -2.950682      2.198351
  C      -6.021421     -6.011502      4.079196
  C      -7.082678     -6.899336      4.261080
  C      -8.374387     -6.372624      4.171379
  C      -8.582552     -5.034456      3.835473
  C      -7.476183     -4.202407      3.647707
  C      -7.663671     -2.802848      3.212784
  O      -8.775598     -2.313126      2.994939
  C      -6.413500     -2.036351      3.038122
  O      -5.254857     -2.430133      3.264118
  Br     -6.616775     -0.230717      2.408960
  N      -6.228047     -4.698770      3.802698
  C      -2.370087     -4.987803      5.702572
  C      -1.389350     -5.376422      6.628916
  C      -1.795864     -5.577898      7.945092
  C      -3.145129     -5.497516      8.295694
  C      -4.074436     -5.129329      7.317122
  C      -5.549479     -5.481135      7.480280
  O      -5.811639     -6.629501      7.196592
  C      -6.472357     -4.428184      7.977654
  O      -6.833627     -1.230315      6.974268
  Br     -8.646020     -5.319622      7.451415
  N      -3.665475     -4.775009      6.090567
  H      -3.473284     -4.254419     -0.906634
  H      -2.292043     -2.149182     -1.545593
  H      -1.527130     -0.584902      0.244560
  H      -6.910370     -7.941261      4.521666
  H      -9.230394     -7.021990      4.353975
  H      -9.577939     -4.607681      3.736295
  H      -0.352046     -5.509574      6.325755
  H      -1.058983     -5.854165      8.700453
  H      -3.485127     -5.759965      9.296157
  N      -3.535009     -2.366811      5.070213
  H      -2.646556     -2.488482      5.561707
  H      -4.252938     -2.070667      5.744847
  H      -3.406428     -1.577897      4.435479
  N      -6.284187     -1.588617      6.036957
  N      -6.349285     -3.376629      8.527390
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.199138544696
  N      -4.050367     -4.801471      1.805557
  C      -4.190991     -6.081137      1.159140
  C      -2.875067     -6.905098      1.223694
  N      -2.438714     -7.262647      2.547223
  C      -3.300201     -8.109497      3.333843
  C      -3.998383     -7.381362      4.494054
  N      -4.661909     -6.170747      4.088518
  Mo     -4.112746     -4.177816      3.808850
  N      -2.286562     -4.817595      4.345018
  C      -1.174684     -5.259542      3.536200
  C      -1.223327     -6.762586      3.136521
  H      -0.217339     -5.079441      4.055111
  H      -1.162318     -4.641714      2.628291
  H      -1.027833     -7.368581      4.034882
  H      -0.362937     -6.918262      2.457633
  H      -4.724044     -8.056524      4.975125
  H      -3.249973     -7.149748      5.268229
  H      -4.057859     -8.543171      2.662999
  H      -2.733888     -8.956294      3.767562
  H      -4.464322     -5.954217      0.097659
  H      -5.006945     -6.637792      1.634495
  H      -2.077661     -6.325525      0.734854
  H      -3.041589     -7.814162      0.610189
  C      -3.375568     -3.804330      1.226720
  C      -3.121280     -3.550659     -0.139824
  C      -2.480863     -2.377626     -0.487765
  C      -2.077507     -1.482965      0.512755
  C      -2.303708     -1.801265      1.854550
  C      -1.581676     -1.038700      2.896993
  O      -1.133602     -1.570546      3.909573
  C      -1.393824      0.467057      2.656499
  O      -1.847619      1.130343      1.774416
  Br     -0.277661      1.285170      4.079044
  N      -2.953870     -2.943617      2.205939
  C      -6.014132     -6.030646      4.069961
  C      -7.068939     -6.929795      4.240027
  C      -8.363966     -6.410655      4.149618
  C      -8.578555     -5.069120      3.832805
  C      -7.477951     -4.227310      3.653686
  C      -7.672895     -2.825391      3.235021
  O      -8.786324     -2.334725      3.028371
  C      -6.424681     -2.051014      3.062928
  O      -5.264059     -2.439366      3.281463
  Br     -6.640403     -0.243490      2.444762
  N      -6.225879     -4.715733      3.807792
  C      -2.376705     -4.991706      5.696916
  C      -1.408230     -5.382736      6.631947
  C      -1.830419     -5.577244      7.945102
  C      -3.183692     -5.484230      8.277809
  C      -4.100455     -5.111368      7.289730
  C      -5.577335     -5.450907      7.472516
  O      -5.854420     -6.600157      7.208789
  C      -6.467579     -4.384122      7.991568
  O      -6.785913     -1.173878      7.012776
  Br     -8.661391     -5.165531      7.480366
  N      -3.677382     -4.770161      6.066960
  H      -3.454387     -4.259058     -0.896437
  H      -2.282801     -2.148896     -1.534675
  H      -1.542318     -0.573703      0.254887
  H      -6.888529     -7.974441      4.485016
  H      -9.217831     -7.065716      4.321760
  H      -9.576458     -4.647075      3.740179
  H      -0.369178     -5.524456      6.338764
  H      -1.105125     -5.858476      8.708509
  H      -3.539707     -5.738410      9.275016
  N      -3.543035     -2.378512      5.090118
  H      -2.653973     -2.495542      5.583267
  H      -4.261112     -2.094375      5.768815
  H      -3.417315     -1.586172      4.459610
  N      -6.242772     -1.552988      6.073452
  N      -6.303855     -3.340865      8.559283
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.200225356013
  N      -4.046231     -4.807733      1.806164
  C      -4.185726     -6.084491      1.154051
  C      -2.870406     -6.908282      1.214330
  N      -2.434231     -7.271904      2.536755
  C      -3.295450     -8.122401      3.321186
  C      -3.990149     -7.399494      4.487374
  N      -4.654689     -6.188052      4.085163
  Mo     -4.105499     -4.195609      3.816615
  N      -2.275503     -4.828878      4.338094
  C      -1.165045     -5.272593      3.529408
  C      -1.218132     -6.774829      3.126184
  H      -0.207627     -5.098559      4.050172
  H      -1.149896     -4.651323      2.623795
  H      -1.023521     -7.382345      4.023698
  H      -0.357332     -6.931034      2.447677
  H      -4.713499     -8.075961      4.970435
  H      -3.239760     -7.167728      5.259261
  H      -4.055925     -8.549426      2.649690
  H      -2.730158     -8.973820      3.747014
  H      -4.461244     -5.953195      0.093684
  H      -5.001057     -6.643743      1.628423
  H      -2.072590     -6.325652      0.728858
  H      -3.035700     -7.814130      0.595883
  C      -3.372577     -3.807889      1.231163
  C      -3.104735     -3.556117     -0.134012
  C      -2.467622     -2.380417     -0.479132
  C      -2.080721     -1.479322      0.523285
  C      -2.314190     -1.798653      1.863027
  C      -1.601831     -1.025912      2.905778
  O      -1.158297     -1.545028      3.926803
  C      -1.444004      0.485335      2.663767
  O      -1.967555      1.146401      1.815361
  Br     -0.268367      1.313405      4.030720
  N      -2.960860     -2.942711      2.211713
  C      -6.006846     -6.047086      4.065909
  C      -7.059835     -6.951361      4.228751
  C      -8.355951     -6.435743      4.137440
  C      -8.572918     -5.091900      3.836474
  C      -7.474162     -4.244394      3.661904
  C      -7.673994     -2.839533      3.256852
  O      -8.788949     -2.348003      3.058158
  C      -6.426060     -2.060946      3.086943
  O      -5.263987     -2.447628      3.299205
  Br     -6.649452     -0.249260      2.481827
  N      -6.219929     -4.729544      3.814648
  C      -2.375191     -5.005554      5.689285
  C      -1.418277     -5.402775      6.631506
  C      -1.852933     -5.585801      7.943913
  C      -3.207837     -5.473239      8.265649
  C      -4.113892     -5.096724      7.268069
  C      -5.595012     -5.410024      7.461322
  O      -5.897115     -6.553876      7.197529
  C      -6.457050     -4.329079      7.991405
  O      -6.733019     -1.094633      7.038646
  Br     -8.658744     -5.005286      7.453374
  N      -3.678299     -4.772989      6.045071
  H      -3.424967     -4.269595     -0.891948
  H      -2.260033     -2.153916     -1.524969
  H      -1.551760     -0.565723      0.268218
  H      -6.875783     -7.998710      4.458959
  H      -9.209464     -7.094032      4.301036
  H      -9.572251     -4.671315      3.748033
  H      -0.379135     -5.557460      6.344839
  H      -1.136480     -5.871450      8.715217
  H      -3.575458     -5.714803      9.262097
  N      -3.542605     -2.389355      5.099999
  H      -2.650359     -2.501728      5.586563
  H      -4.257638     -2.108894      5.782779
  H      -3.427635     -1.593459      4.471282
  N      -6.198776     -1.493530      6.103397
  N      -6.254610     -3.298598      8.571260
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.201303162668
  N      -4.047095     -4.812601      1.808832
  C      -4.180333     -6.086532      1.150192
  C      -2.863836     -6.906353      1.207366
  N      -2.427373     -7.274634      2.528856
  C      -3.282941     -8.132131      3.311146
  C      -3.976537     -7.418340      4.483708
  N      -4.647288     -6.209396      4.084067
  Mo     -4.103577     -4.211796      3.828089
  N      -2.267740     -4.834704      4.331682
  C      -1.157791     -5.275695      3.521649
  C      -1.210142     -6.777188      3.114252
  H      -0.201171     -5.103461      4.044845
  H      -1.141931     -4.650631      2.618714
  H      -1.009238     -7.386607      4.009306
  H      -0.351863     -6.930138      2.431171
  H      -4.694248     -8.098899      4.969030
  H      -3.223722     -7.183892      5.252085
  H      -4.044437     -8.556404      2.639654
  H      -2.713114     -8.984837      3.728409
  H      -4.458117     -5.950493      0.090912
  H      -4.994413     -6.651078      1.621666
  H      -2.066074     -6.319148      0.726909
  H      -3.024750     -7.808841      0.582975
  C      -3.379852     -3.805704      1.236709
  C      -3.101087     -3.553304     -0.127700
  C      -2.467138     -2.374103     -0.467147
  C      -2.091140     -1.469942      0.538320
  C      -2.330934     -1.793285      1.876212
  C      -1.617148     -1.022554      2.920459
  O      -1.176367     -1.538607      3.943891
  C      -1.439840      0.483197      2.664120
  O      -2.008321      1.146299      1.847032
  Br     -0.188739      1.301098      3.965268
  N      -2.975877     -2.938271      2.218533
  C      -5.998796     -6.071756      4.067088
  C      -7.048555     -6.982315      4.224845
  C      -8.346256     -6.474996      4.129678
  C      -8.570490     -5.130845      3.843582
  C      -7.475011     -4.274087      3.674972
  C      -7.685129     -2.865730      3.288856
  O      -8.803947     -2.378420      3.101026
  C      -6.441075     -2.077370      3.122131
  O      -5.275205     -2.456641      3.325755
  Br     -6.683495     -0.259530      2.536972
  N      -6.218735     -4.752597      3.825280
  C      -2.374408     -5.018238      5.682789
  C      -1.428978     -5.423554      6.632646
  C      -1.877545     -5.598419      7.943269
  C      -3.234708     -5.466523      8.254018
  C      -4.129076     -5.087677      7.244060
  C      -5.620080     -5.366064      7.433525
  O      -5.959400     -6.498231      7.162724
  C      -6.453285     -4.265534      7.977692
  O      -6.689799     -0.999867      7.061019
  Br     -8.656141     -4.824917      7.397688
  N      -3.679806     -4.779597      6.022807
  H      -3.409591     -4.269614     -0.888470
  H      -2.250879     -2.147100     -1.511785
  H      -1.564964     -0.552949      0.287737
  H      -6.858423     -8.031580      4.439756
  H      -9.196702     -7.139983      4.283729
  H      -9.572019     -4.714879      3.756536
  H      -0.389707     -5.590089      6.352555
  H      -1.170420     -5.889226      8.723125
  H      -3.614866     -5.695963      9.248894
  N      -3.548135     -2.389600      5.105505
  H      -2.649016     -2.498130      5.578098
  H      -4.258897     -2.106689      5.792968
  H      -3.451885     -1.590538      4.477045
  N      -6.166190     -1.417849      6.129148
  N      -6.210746     -3.253967      8.574551
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.202138210574
  N      -4.046942     -4.816800      1.811904
  C      -4.173985     -6.088889      1.148062
  C      -2.856092     -6.905524      1.204126
  N      -2.420229     -7.276450      2.525396
  C      -3.269836     -8.140264      3.306004
  C      -3.964290     -7.433260      4.482133
  N      -4.641058     -6.227965      4.082414
  Mo     -4.102887     -4.223348      3.838073
  N      -2.263435     -4.838659      4.327989
  C      -1.152612     -5.276956      3.517736
  C      -1.201989     -6.777866      3.106550
  H      -0.197719     -5.103498      4.043928
  H      -1.135930     -4.649560      2.616440
  H      -0.993235     -7.388999      3.998764
  H      -0.347304     -6.926384      2.417455
  H      -4.676976     -8.117474      4.969679
  H      -3.208907     -7.195091      5.247089
  H      -4.031180     -8.564979      2.634881
  H      -2.694141     -8.992073      3.718146
  H      -4.452605     -5.949267      0.089402
  H      -4.987603     -6.657908      1.615979
  H      -2.057663     -6.315299      0.728212
  H      -3.013094     -7.806029      0.575412
  C      -3.387348     -3.802994      1.241341
  C      -3.104738     -3.548574     -0.122643
  C      -2.477051     -2.365814     -0.458238
  C      -2.103336     -1.461554      0.547841
  C      -2.340749     -1.789577      1.885440
  C      -1.612206     -1.026203      2.926560
  O      -1.155915     -1.547454      3.940704
  C      -1.449153      0.481976      2.681686
  O      -2.082300      1.156072      1.920274
  Br     -0.100860      1.276192      3.894021
  N      -2.987379     -2.934231      2.223314
  C      -5.991479     -6.095306      4.066838
  C      -7.038349     -7.010651      4.220135
  C      -8.337607     -6.511834      4.117635
  C      -8.569170     -5.167714      3.842033
  C      -7.476190     -4.303060      3.683300
  C      -7.695471     -2.891439      3.315460
  O      -8.817667     -2.409266      3.136888
  C      -6.456691     -2.093690      3.153907
  O      -5.287452     -2.465311      3.350568
  Br     -6.716623     -0.270657      2.585631
  N      -6.219155     -4.775826      3.832166
  C      -2.375893     -5.031527      5.679421
  C      -1.442181     -5.446332      6.635911
  C      -1.903227     -5.616579      7.942904
  C      -3.259475     -5.463737      8.246870
  C      -4.142085     -5.078989      7.229233
  C      -5.640153     -5.318685      7.408735
  O      -6.017191     -6.437239      7.124894
  C      -6.442917     -4.204121      7.962024
  O      -6.646950     -0.906023      7.084120
  Br     -8.645958     -4.664781      7.334756
  N      -3.682393     -4.787834      6.008013
  H      -3.407208     -4.265152     -0.885384
  H      -2.260321     -2.136203     -1.501680
  H      -1.578804     -0.543496      0.299010
  H      -6.842794     -8.061026      4.425266
  H      -9.184303     -7.183908      4.262531
  H      -9.571854     -4.755746      3.753129
  H      -0.403696     -5.624391      6.361935
  H      -1.205919     -5.915354      8.727600
  H      -3.649409     -5.680695      9.240347
  N      -3.551599     -2.386773      5.104993
  H      -2.642583     -2.492882      5.557661
  H      -4.252520     -2.104992      5.802874
  H      -3.477005     -1.584222      4.478292
  N      -6.134638     -1.340148      6.154427
  N      -6.168861     -3.209751      8.574513
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.202879639997
  N      -4.048304     -4.817774      1.815043
  C      -4.169056     -6.088061      1.146280
  C      -2.849331     -6.901562      1.202005
  N      -2.414289     -7.275326      2.522750
  C      -3.258086     -8.146422      3.300233
  C      -3.955439     -7.445533      4.477718
  N      -4.638060     -6.244424      4.077687
  Mo     -4.107118     -4.231131      3.847301
  N      -2.265436     -4.840996      4.328015
  C      -1.152495     -5.276010      3.518632
  C      -1.196228     -6.775680      3.102468
  H      -0.199976     -5.099944      4.048315
  H      -1.135098     -4.646270      2.619003
  H      -0.981598     -7.389188      3.991679
  H      -0.343658     -6.918261      2.409373
  H      -4.663754     -8.133884      4.965943
  H      -3.198878     -7.203590      5.240665
  H      -4.017932     -8.573099      2.628603
  H      -2.676736     -8.996151      3.709374
  H      -4.446754     -5.945450      0.087860
  H      -4.982189     -6.661470      1.609702
  H      -2.050643     -6.308460      0.730481
  H      -3.002670     -7.800243      0.569526
  C      -3.395522     -3.797432      1.247452
  C      -3.110655     -3.539626     -0.116221
  C      -2.487112     -2.353943     -0.447857
  C      -2.117326     -1.450170      0.560731
  C      -2.355239     -1.783037      1.898015
  C      -1.618881     -1.024924      2.937987
  O      -1.166584     -1.545139      3.954160
  C      -1.426923      0.475334      2.675378
  O      -2.083423      1.155520      1.940464
  Br     -0.003873      1.248003      3.810844
  N      -3.002961     -2.927220      2.231020
  C      -5.987676     -6.119428      4.061112
  C      -7.030786     -7.040271      4.207570
  C      -8.332414     -6.550611      4.095971
  C      -8.571737     -5.206258      3.828797
  C      -7.481917     -4.334053      3.684631
  C      -7.710368     -2.920200      3.331737
  O      -8.835761     -2.444688      3.155802
  C      -6.477679     -2.112014      3.179554
  O      -5.305711     -2.474627      3.372539
  Br     -6.753709     -0.285974      2.624171
  N      -6.223964     -4.800434      3.834551
  C      -2.381280     -5.043453      5.679054
  C      -1.454610     -5.465768      6.639053
  C      -1.921784     -5.630556      7.944204
  C      -3.276455     -5.462318      8.245853
  C      -4.153463     -5.074753      7.224520
  C      -5.655507     -5.277960      7.395488
  O      -6.065886     -6.383562      7.103960
  C      -6.428902     -4.149443      7.959209
  O      -6.601653     -0.819546      7.121548
  Br     -8.636063     -4.528389      7.296839
  N      -3.688725     -4.797988      6.001337
  H      -3.407036     -4.255896     -0.881706
  H      -2.269222     -2.121165     -1.490750
  H      -1.595067     -0.529789      0.314925
  H      -6.829543     -8.090908      4.406588
  H      -9.174709     -7.230548      4.230355
  H      -9.575435     -4.798665      3.735321
  H      -0.416208     -5.650185      6.368893
  H      -1.229150     -5.932768      8.732011
  H      -3.669915     -5.665776      9.240684
  N      -3.554898     -2.386029      5.105145
  H      -2.634520     -2.491393      5.534748
  H      -4.242281     -2.113767      5.819776
  H      -3.501247     -1.579345      4.481510
  N      -6.102143     -1.267731      6.191534
  N      -6.126883     -3.172212      8.585866
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.203235108647
  N      -4.046033     -4.821113      1.818224
  C      -4.165466     -6.088956      1.144493
  C      -2.845115     -6.901799      1.196368
  N      -2.409251     -7.280161      2.515501
  C      -3.251418     -8.155799      3.289829
  C      -3.950430     -7.459509      4.468859
  N      -4.635745     -6.258997      4.071816
  Mo     -4.105565     -4.243699      3.855097
  N      -2.262035     -4.852864      4.326558
  C      -1.147786     -5.284885      3.518249
  C      -1.190626     -6.782442      3.095650
  H      -0.196500     -5.110774      4.050554
  H      -1.128992     -4.651547      2.621222
  H      -0.974524     -7.399255      3.982000
  H      -0.338625     -6.920904      2.401308
  H      -4.656274     -8.150671      4.956626
  H      -3.193245     -7.216878      5.231029
  H      -4.010695     -8.581369      2.616806
  H      -2.668629     -9.005937      3.696172
  H      -4.443729     -5.943069      0.086790
  H      -4.977829     -6.664989      1.605963
  H      -2.046749     -6.306602      0.726983
  H      -2.998176     -7.798292      0.560576
  C      -3.394693     -3.798176      1.254533
  C      -3.105255     -3.543624     -0.109055
  C      -2.485804     -2.356458     -0.441156
  C      -2.121985     -1.449913      0.567362
  C      -2.361134     -1.781733      1.905278
  C      -1.629497     -1.013080      2.943172
  O      -1.186910     -1.517986      3.972620
  C      -1.449564      0.488320      2.668909
  O      -2.119628      1.154510      1.948088
  Br     -0.028921      1.287135      3.758554
  N      -3.009089     -2.925669      2.239334
  C      -5.985601     -6.136770      4.055169
  C      -7.026288     -7.061587      4.193809
  C      -8.329454     -6.574705      4.083796
  C      -8.571686     -5.228040      3.827246
  C      -7.483372     -4.351999      3.692496
  C      -7.715182     -2.935846      3.350965
  O      -8.840996     -2.460500      3.179812
  C      -6.484575     -2.123231      3.204334
  O      -5.311955     -2.483589      3.392531
  Br     -6.766251     -0.295384      2.656944
  N      -6.224525     -4.816158      3.839968
  C      -2.381972     -5.062818      5.676486
  C      -1.460788     -5.476949      6.646301
  C      -1.936389     -5.637469      7.948971
  C      -3.292044     -5.464800      8.243834
  C      -4.161689     -5.076610      7.217571
  C      -5.666020     -5.246588      7.373391
  O      -6.107898     -6.346168      7.049111
  C      -6.403434     -4.099826      7.952982
  O      -6.551647     -0.715746      7.168187
  Br     -8.632896     -4.398998      7.216887
  N      -3.690068     -4.811749      5.994137
  H      -3.395736     -4.262903     -0.874363
  H      -2.266831     -2.124275     -1.483628
  H      -1.604539     -0.527003      0.321268
  H      -6.822087     -8.113514      4.385269
  H      -9.169933     -7.258660      4.211115
  H      -9.576007     -4.821087      3.736141
  H      -0.420206     -5.661616      6.384545
  H      -1.247818     -5.936941      8.741727
  H      -3.689784     -5.656766      9.239611
  N      -3.552949     -2.404127      5.117318
  H      -2.627202     -2.511317      5.534782
  H      -4.235677     -2.147239      5.844862
  H      -3.510881     -1.591133      4.501664
  N      -6.074427     -1.171455      6.229329
  N      -6.071816     -3.139284      8.604152
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.203461989187
  N      -4.045528     -4.820973      1.819450
  C      -4.162429     -6.086954      1.141874
  C      -2.841507     -6.899352      1.193083
  N      -2.406513     -7.281509      2.511274
  C      -3.249210     -8.161429      3.281018
  C      -3.954512     -7.467222      4.458132
  N      -4.640491     -6.266607      4.062016
  Mo     -4.111419     -4.249080      3.857336
  N      -2.269919     -4.862175      4.328376
  C      -1.151522     -5.289142      3.523550
  C      -1.189170     -6.784618      3.095959
  H      -0.202646     -5.113358      4.059353
  H      -1.131559     -4.653291      2.628154
  H      -0.973832     -7.404673      3.980151
  H      -0.335454     -6.917231      2.403118
  H      -4.660506     -8.160912      4.941744
  H      -3.200331     -7.224954      5.223171
  H      -4.004978     -8.588506      2.604322
  H      -2.666221     -9.010152      3.688986
  H      -4.437568     -5.938817      0.083695
  H      -4.974604     -6.665024      1.599497
  H      -2.043702     -6.302521      0.725624
  H      -2.994346     -7.794196      0.555224
  C      -3.396369     -3.796058      1.260008
  C      -3.108344     -3.547655     -0.104536
  C      -2.491744     -2.358702     -0.438605
  C      -2.129934     -1.450589      0.570949
  C      -2.366619     -1.781980      1.909813
  C      -1.633089     -1.012624      2.945350
  O      -1.161133     -1.521780      3.959067
  C      -1.472766      0.495329      2.681986
  O      -2.204089      1.180902      1.993496
  Br      0.062776      1.256704      3.709085
  N      -3.015378     -2.924307      2.245887
  C      -5.991322     -6.149066      4.041219
  C      -7.029936     -7.077531      4.169487
  C      -8.334541     -6.592835      4.055543
  C      -8.577880     -5.244305      3.804629
  C      -7.490873     -4.366245      3.681266
  C      -7.722365     -2.948898      3.344712
  O      -8.846505     -2.473965      3.168856
  C      -6.493418     -2.132920      3.210309
  O      -5.322128     -2.492894      3.401760
  Br     -6.772307     -0.305290      2.666832
  N      -6.232090     -4.828394      3.832309
  C      -2.388700     -5.075890      5.677549
  C      -1.461675     -5.460847      6.656282
  C      -1.933241     -5.616053      7.960524
  C      -3.290167     -5.456115      8.254084
  C      -4.161885     -5.080098      7.225994
  C      -5.663237     -5.226840      7.372203
  O      -6.112949     -6.319550      7.038527
  C      -6.371170     -4.069374      7.965017
  O      -6.512126     -0.645643      7.221126
  Br     -8.629087     -4.344764      7.197554
  N      -3.696280     -4.824143      6.000198
  H      -3.397044     -4.269569     -0.868148
  H      -2.273327     -2.126881     -1.481792
  H      -1.612829     -0.527373      0.323303
  H      -6.825019     -8.129863      4.358130
  H      -9.173492     -7.280538      4.172821
  H      -9.581986     -4.838409      3.709364
  H      -0.418499     -5.635745      6.398280
  H      -1.239518     -5.900447      8.755007
  H      -3.684408     -5.638972      9.253180
  N      -3.552338     -2.427004      5.125617
  H      -2.625578     -2.541657      5.542927
  H      -4.238571     -2.187302      5.859436
  H      -3.510649     -1.609375      4.518049
  N      -6.064016     -1.098407      6.264803
  N      -6.030729     -3.123380      8.628471
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.201050637050
  N      -4.048925     -4.817387      1.817982
  C      -4.160927     -6.079681      1.134884
  C      -2.840824     -6.891072      1.188680
  N      -2.410928     -7.278533      2.506930
  C      -3.254639     -8.162847      3.271037
  C      -3.966583     -7.471055      4.448306
  N      -4.651537     -6.270434      4.050273
  Mo     -4.126873     -4.245096      3.854808
  N      -2.292447     -4.864610      4.332537
  C      -1.168941     -5.286262      3.528506
  C      -1.196358     -6.780346      3.096799
  H      -0.223154     -5.101981      4.067092
  H      -1.149634     -4.649828      2.632938
  H      -0.976565     -7.404325      3.977314
  H      -0.343146     -6.903657      2.401043
  H      -4.674414     -8.166444      4.926578
  H      -3.214698     -7.231567      5.215307
  H      -4.005800     -8.592149      2.590438
  H      -2.669973     -9.009027      3.680002
  H      -4.429255     -5.925649      0.075791
  H      -4.975719     -6.660546      1.583028
  H      -2.041585     -6.292177      0.726871
  H      -2.992479     -7.782686      0.546652
  C      -3.402532     -3.788554      1.262081
  C      -3.119727     -3.546248     -0.104933
  C      -2.500287     -2.356527     -0.437509
  C      -2.127542     -1.453643      0.573993
  C      -2.362523     -1.782966      1.915282
  C      -1.617847     -1.031497      2.955863
  O      -1.151312     -1.558199      3.961258
  C      -1.430611      0.470599      2.712953
  O      -2.127405      1.167265      2.045545
  Br      0.104100      1.198569      3.717749
  N      -3.021859     -2.921121      2.248143
  C      -6.002204     -6.160474      4.022134
  C      -7.041282     -7.090599      4.141294
  C      -8.346142     -6.609948      4.012675
  C      -8.591549     -5.262532      3.763684
  C      -7.504932     -4.383000      3.647585
  C      -7.737243     -2.963018      3.317288
  O      -8.861111     -2.494028      3.131297
  C      -6.511739     -2.142868      3.201457
  O      -5.341222     -2.504123      3.405168
  Br     -6.783976     -0.311850      2.671314
  N      -6.247932     -4.842804      3.808730
  C      -2.401820     -5.081516      5.682893
  C      -1.459179     -5.437057      6.656925
  C      -1.906237     -5.585541      7.968625
  C      -3.256183     -5.429860      8.283121
  C      -4.140740     -5.069528      7.264398
  C      -5.631847     -5.184148      7.430554
  O      -6.062280     -6.249910      7.142053
  C      -6.335314     -4.049671      8.000819
  O      -6.514824     -0.631151      7.231708
  Br     -8.599171     -4.391931      7.276026
  N      -3.703879     -4.831353      6.025574
  H      -3.411483     -4.266688     -0.868540
  H      -2.283450     -2.121645     -1.481736
  H      -1.600302     -0.537063      0.324745
  H      -6.838268     -8.142641      4.329460
  H      -9.182296     -7.302471      4.118714
  H      -9.594704     -4.858494      3.657244
  H      -0.419315     -5.604987      6.385995
  H      -1.197883     -5.855817      8.752745
  H      -3.634985     -5.603886      9.288405
  N      -3.567366     -2.434852      5.115085
  H      -2.637281     -2.552815      5.532078
  H      -4.257585     -2.206553      5.844849
  H      -3.534834     -1.612742      4.514471
  N      -6.085207     -1.079041      6.271540
  N      -6.027822     -3.113755      8.628435
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.205385962645
  N      -4.047252     -4.819139      1.821691
  C      -4.160375     -6.082833      1.139196
  C      -2.839417     -6.895272      1.188591
  N      -2.404078     -7.281671      2.505687
  C      -3.242778     -8.167322      3.273579
  C      -3.951016     -7.477518      4.452497
  N      -4.640019     -6.279197      4.055315
  Mo     -4.119138     -4.253629      3.862937
  N      -2.278169     -4.869074      4.330315
  C      -1.156776     -5.289852      3.524211
  C      -1.187779     -6.783794      3.090608
  H      -0.209438     -5.110559      4.062369
  H      -1.137651     -4.650642      2.630763
  H      -0.967778     -7.407384      3.971467
  H      -0.335217     -6.909706      2.394565
  H      -4.655549     -8.174594      4.934654
  H      -3.197690     -7.234169      5.218264
  H      -3.995891     -8.596905      2.595901
  H      -2.655630     -9.013930      3.679782
  H      -4.433783     -5.930431      0.081065
  H      -4.973601     -6.663907      1.592261
  H      -2.041066     -6.296638      0.723057
  H      -2.992037     -7.787936      0.547344
  C      -3.403582     -3.787881      1.265859
  C      -3.117282     -3.538799     -0.098584
  C      -2.500795     -2.348314     -0.429665
  C      -2.135015     -1.444612      0.581184
  C      -2.373048     -1.777337      1.919162
  C      -1.635070     -1.017384      2.956056
  O      -1.187630     -1.526470      3.978759
  C      -1.444248      0.481864      2.684930
  O      -2.161590      1.161811      2.017908
  Br      0.092487      1.241371      3.668545
  N      -3.026369     -2.917784      2.252623
  C      -5.990638     -6.169353      4.029693
  C      -7.026007     -7.103242      4.148259
  C      -8.332527     -6.626281      4.024139
  C      -8.582195     -5.279871      3.777334
  C      -7.498812     -4.395362      3.663588
  C      -7.737507     -2.977508      3.333194
  O      -8.863584     -2.511514      3.146178
  C      -6.513137     -2.150789      3.217363
  O      -5.340484     -2.504619      3.417286
  Br     -6.800684     -0.320643      2.685704
  N      -6.239082     -4.850526      3.821769
  C      -2.395057     -5.087748      5.679288
  C      -1.467599     -5.464268      6.658035
  C      -1.936927     -5.614025      7.963845
  C      -3.292339     -5.448209      8.262383
  C      -4.164014     -5.077874      7.233693
  C      -5.671306     -5.190557      7.381615
  O      -6.146770     -6.258918      7.062544
  C      -6.345994     -4.016936      7.980868
  O      -6.453381     -0.578486      7.269253
  Br     -8.606046     -4.233976      7.216369
  N      -3.701811     -4.837825      6.003322
  H      -3.407089     -4.257751     -0.861795
  H      -2.284151     -2.111666     -1.471325
  H      -1.614337     -0.523223      0.334567
  H      -6.817517     -8.155028      4.333317
  H      -9.167560     -7.320102      4.131354
  H      -9.587572     -4.879231      3.675128
  H      -0.424306     -5.637798      6.399460
  H      -1.241500     -5.893286      8.757029
  H      -3.684818     -5.622933      9.262503
  N      -3.558555     -2.433090      5.125920
  H      -2.628317     -2.547564      5.534998
  H      -4.239014     -2.201677      5.860162
  H      -3.529653     -1.611231      4.521614
  N      -6.034205     -1.039405      6.304573
  N      -5.987769     -3.087881      8.646915
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.205814668079
  N      -4.043716     -4.821673      1.824316
  C      -4.159996     -6.083115      1.138468
  C      -2.840809     -6.899405      1.184800
  N      -2.403799     -7.289726      2.500227
  C      -3.241959     -8.177108      3.267285
  C      -3.948600     -7.488439      4.447730
  N      -4.637042     -6.290082      4.051022
  Mo     -4.118476     -4.262637      3.867105
  N      -2.277509     -4.881282      4.330466
  C      -1.155709     -5.300744      3.523814
  C      -1.187169     -6.793698      3.086103
  H      -0.208457     -5.122520      4.062654
  H      -1.136292     -4.659597      2.631706
  H      -0.967296     -7.419750      3.965180
  H      -0.334802     -6.917622      2.389505
  H      -4.653271     -8.185804      4.929428
  H      -3.194717     -7.245974      5.213309
  H      -3.996023     -8.605743      2.589706
  H      -2.654346     -9.024361      3.671494
  H      -4.433042     -5.927631      0.080761
  H      -4.974374     -6.663490      1.590170
  H      -2.041981     -6.301778      0.718800
  H      -2.996970     -7.790633      0.542343
  C      -3.399961     -3.788541      1.271615
  C      -3.110780     -3.539840     -0.092897
  C      -2.496381     -2.347820     -0.423327
  C      -2.138722     -1.441271      0.589859
  C      -2.377930     -1.775659      1.926651
  C      -1.650381     -1.006633      2.964694
  O      -1.196043     -1.507824      3.989076
  C      -1.485077      0.497829      2.695040
  O      -2.235431      1.181677      2.054777
  Br      0.056364      1.255911      3.644996
  N      -3.029915     -2.916871      2.259976
  C      -5.988032     -6.183153      4.021400
  C      -7.021193     -7.119983      4.132084
  C      -8.328932     -6.645215      4.006381
  C      -8.580770     -5.299051      3.760687
  C      -7.499154     -4.412313      3.653914
  C      -7.739729     -2.995578      3.321454
  O      -8.865343     -2.532641      3.125223
  C      -6.517344     -2.164066      3.220107
  O      -5.345995     -2.516239      3.428442
  Br     -6.804916     -0.333694      2.693599
  N      -6.238857     -4.864629      3.816382
  C      -2.395530     -5.102408      5.678793
  C      -1.471020     -5.479536      6.659142
  C      -1.942210     -5.620748      7.965619
  C      -3.295676     -5.442369      8.265974
  C      -4.164152     -5.071344      7.236455
  C      -5.670615     -5.148669      7.381959
  O      -6.179317     -6.208733      7.044686
  C      -6.315538     -3.969247      7.980482
  O      -6.380108     -0.507442      7.329265
  Br     -8.589214     -4.127717      7.176708
  N      -3.701928     -4.848940      6.002236
  H      -3.396874     -4.260373     -0.857008
  H      -2.277686     -2.110518     -1.465068
  H      -1.622521     -0.516027      0.345203
  H      -6.810965     -8.171719      4.315613
  H      -9.162639     -7.341245      4.108394
  H      -9.586757     -4.899816      3.656534
  H      -0.427585     -5.657720      6.402878
  H      -1.247831     -5.898784      8.759592
  H      -3.687451     -5.603162      9.269517
  N      -3.559495     -2.446468      5.132520
  H      -2.626625     -2.556323      5.538268
  H      -4.239034     -2.224834      5.872585
  H      -3.538778     -1.622099      4.531500
  N      -5.991284     -0.969775      6.352124
  N      -5.944827     -3.055603      8.652533
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.206702250431
  N      -4.044511     -4.820878      1.831231
  C      -4.159830     -6.079223      1.139904
  C      -2.840302     -6.895425      1.180760
  N      -2.399107     -7.291781      2.492968
  C      -3.232597     -8.185289      3.258163
  C      -3.939003     -7.502657      4.442216
  N      -4.631467     -6.306077      4.047907
  Mo     -4.123473     -4.273362      3.877427
  N      -2.278132     -4.891386      4.333636
  C      -1.155617     -5.304528      3.524976
  C      -1.183365     -6.795361      3.080051
  H      -0.208974     -5.126720      4.065015
  H      -1.137607     -4.658911      2.636022
  H      -0.962237     -7.424844      3.956325
  H      -0.330532     -6.914220      2.383193
  H      -4.641015     -8.203914      4.922618
  H      -3.185425     -7.259794      5.208106
  H      -3.986475     -8.613753      2.580085
  H      -2.641560     -9.032408      3.657779
  H      -4.433627     -5.919757      0.082910
  H      -4.973229     -6.662194      1.589583
  H      -2.043242     -6.295552      0.714968
  H      -2.997674     -7.783799      0.534879
  C      -3.404901     -3.782696      1.283396
  C      -3.112786     -3.533485     -0.081074
  C      -2.500252     -2.340539     -0.410982
  C      -2.150169     -1.432544      0.604058
  C      -2.395166     -1.765580      1.940487
  C      -1.669145     -0.992033      2.975162
  O      -1.227619     -1.479607      4.011595
  C      -1.484878      0.506526      2.682924
  O      -2.259146      1.190090      2.073170
  Br      0.125808      1.253717      3.550885
  N      -3.045610     -2.908175      2.274050
  C      -5.982937     -6.207535      4.012777
  C      -7.009657     -7.152474      4.111434
  C      -8.320562     -6.685765      3.983777
  C      -8.580384     -5.340392      3.742779
  C      -7.504696     -4.445824      3.646087
  C      -7.754095     -3.030683      3.313309
  O      -8.880422     -2.577369      3.100156
  C      -6.537137     -2.187760      3.230228
  O      -5.365924     -2.532839      3.449913
  Br     -6.834384     -0.358044      2.709367
  N      -6.241738     -4.889619      3.813236
  C      -2.397103     -5.117243      5.680261
  C      -1.479661     -5.501388      6.662989
  C      -1.959708     -5.639444      7.966557
  C      -3.312547     -5.446355      8.264743
  C      -4.173798     -5.071970      7.232495
  C      -5.684038     -5.102077      7.371758
  O      -6.231997     -6.135204      7.026833
  C      -6.283607     -3.899815      7.978299
  O      -6.287819     -0.423251      7.418750
  Br     -8.561425     -3.944883      7.112152
  N      -3.704692     -4.865059      5.998497
  H      -3.392854     -4.256812     -0.846189
  H      -2.276511     -2.103474     -1.453044
  H      -1.634675     -0.506571      0.360123
  H      -6.792812     -8.204198      4.289331
  H      -9.149811     -7.388180      4.077121
  H      -9.588717     -4.947063      3.636477
  H      -0.434798     -5.683084      6.413356
  H      -1.270080     -5.920039      8.762896
  H      -3.706963     -5.595247      9.269208
  N      -3.571208     -2.457950      5.146376
  H      -2.637934     -2.559847      5.553557
  H      -4.252467     -2.236390      5.886410
  H      -3.555799     -1.635686      4.542919
  N      -5.936400     -0.883047      6.423985
  N      -5.884308     -3.011296      8.669719
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.207886139178
  N      -4.044765     -4.817105      1.842447
  C      -4.160824     -6.073111      1.147756
  C      -2.841666     -6.890451      1.181677
  N      -2.393617     -7.294405      2.488556
  C      -3.223552     -8.192545      3.252512
  C      -3.929557     -7.515171      4.440037
  N      -4.623477     -6.318233      4.049229
  Mo     -4.130224     -4.279311      3.886818
  N      -2.279699     -4.905939      4.345938
  C      -1.156833     -5.309314      3.533041
  C      -1.179923     -6.797293      3.079089
  H      -0.210453     -5.133083      4.073378
  H      -1.140671     -4.657586      2.648793
  H      -0.960193     -7.431621      3.952424
  H      -0.324655     -6.911030      2.384145
  H      -4.631590     -8.220017      4.915432
  H      -3.179312     -7.276274      5.209664
  H      -3.976807     -8.620425      2.573479
  H      -2.630511     -9.040172      3.648225
  H      -4.435387     -5.910995      0.091101
  H      -4.973102     -6.657067      1.597105
  H      -2.047622     -6.289141      0.713204
  H      -3.003028     -7.775419      0.533291
  C      -3.409288     -3.774828      1.298485
  C      -3.123559     -3.522738     -0.066739
  C      -2.515061     -2.328665     -0.398083
  C      -2.164755     -1.422858      0.616956
  C      -2.409665     -1.754333      1.951469
  C      -1.692507     -0.971106      2.981346
  O      -1.262951     -1.441149      4.029872
  C      -1.504849      0.526895      2.676441
  O      -2.278169      1.222723      2.083084
  Br      0.127419      1.242064      3.501634
  N      -3.056655     -2.899598      2.290385
  C      -5.975868     -6.229762      4.004540
  C      -6.994673     -7.183052      4.090051
  C      -8.309141     -6.724564      3.961640
  C      -8.577122     -5.381946      3.718205
  C      -7.509004     -4.479867      3.627273
  C      -7.766676     -3.069679      3.278206
  O      -8.890489     -2.631572      3.026176
  C      -6.555126     -2.215607      3.216934
  O      -5.387544     -2.555725      3.464033
  Br     -6.854347     -0.393092      2.684467
  N      -6.242972     -4.913452      3.802350
  C      -2.395363     -5.136627      5.688891
  C      -1.482604     -5.540725      6.666836
  C      -1.970817     -5.686511      7.965864
  C      -3.323754     -5.482532      8.265511
  C      -4.179033     -5.096341      7.235165
  C      -5.697726     -5.065781      7.367145
  O      -6.301175     -6.047697      7.022124
  C      -6.219205     -3.811495      7.987930
  O      -6.201949     -0.332045      7.488284
  Br     -8.489507     -3.703673      7.057059
  N      -3.701770     -4.891329      6.006834
  H      -3.405983     -4.246781     -0.829922
  H      -2.296562     -2.087921     -1.438805
  H      -1.651605     -0.495918      0.371960
  H      -6.771533     -8.233717      4.265509
  H      -9.133691     -7.432373      4.048724
  H      -9.588392     -4.996826      3.606507
  H      -0.436475     -5.722746      6.422656
  H      -1.284395     -5.976413      8.761018
  H      -3.716892     -5.629751      9.269196
  N      -3.585470     -2.467473      5.160607
  H      -2.656820     -2.551889      5.576348
  H      -4.264721     -2.222565      5.892590
  H      -3.566745     -1.656635      4.542170
  N      -5.891637     -0.780132      6.471849
  N      -5.782245     -2.956523      8.704917
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.209270385820
  N      -4.051022     -4.814094      1.854899
  C      -4.161181     -6.066581      1.153606
  C      -2.838344     -6.876799      1.180310
  N      -2.384407     -7.288114      2.482242
  C      -3.208894     -8.194339      3.241688
  C      -3.917676     -7.527724      4.433617
  N      -4.617347     -6.331391      4.049819
  Mo     -4.146112     -4.286913      3.897449
  N      -2.289396     -4.913488      4.359541
  C      -1.163603     -5.301101      3.544009
  C      -1.175367     -6.785252      3.077961
  H      -0.218620     -5.123851      4.086012
  H      -1.150839     -4.641711      2.665455
  H      -0.952652     -7.424533      3.946714
  H      -0.318184     -6.887782      2.383924
  H      -4.617211     -8.239408      4.902591
  H      -3.169982     -7.291969      5.206089
  H      -3.960350     -8.621898      2.560638
  H      -2.611287     -9.041146      3.631763
  H      -4.437231     -5.900355      0.098068
  H      -4.969744     -6.656697      1.600256
  H      -2.049330     -6.269025      0.712672
  H      -2.997749     -7.758132      0.527185
  C      -3.422895     -3.765239      1.316488
  C      -3.141072     -3.506985     -0.048540
  C      -2.539591     -2.310204     -0.378383
  C      -2.190196     -1.407612      0.637858
  C      -2.437430     -1.738942      1.970892
  C      -1.719316     -0.954139      2.995745
  O      -1.301637     -1.413025      4.051726
  C      -1.470027      0.526032      2.656766
  O      -2.222394      1.231096      2.074839
  Br      0.256293      1.187126      3.396936
  N      -3.079157     -2.888849      2.310865
  C      -5.970250     -6.257545      3.995295
  C      -6.977478     -7.223465      4.066345
  C      -8.296733     -6.779424      3.931932
  C      -8.577557     -5.438900      3.690968
  C      -7.519518     -4.524357      3.610133
  C      -7.789100     -3.118370      3.250046
  O      -8.912112     -2.696019      2.972019
  C      -6.586140     -2.250877      3.208861
  O      -5.421225     -2.584639      3.479491
  Br     -6.890807     -0.434199      2.671126
  N      -6.249987     -4.943444      3.792775
  C      -2.405801     -5.155106      5.698910
  C      -1.495613     -5.578462      6.672747
  C      -1.987643     -5.734600      7.968238
  C      -3.337881     -5.517136      8.272253
  C      -4.189157     -5.112620      7.246926
  C      -5.702901     -5.009470      7.385378
  O      -6.375295     -5.946135      7.021408
  C      -6.146063     -3.726412      8.003290
  O      -6.120914     -0.240046      7.548634
  Br     -8.400490     -3.472212      7.002209
  N      -3.710615     -4.912673      6.019100
  H      -3.421798     -4.231328     -0.811376
  H      -2.324704     -2.065196     -1.417401
  H      -1.678982     -0.479911      0.393567
  H      -6.743813     -8.272678      4.237256
  H      -9.114203     -7.496897      4.008469
  H      -9.592169     -5.065549      3.571506
  H      -0.449705     -5.760762      6.431372
  H      -1.303220     -6.037779      8.760265
  H      -3.727023     -5.659924      9.277284
  N      -3.618324     -2.472414      5.174635
  H      -2.691247     -2.536805      5.595365
  H      -4.289722     -2.202195      5.903933
  H      -3.599686     -1.671674      4.541973
  N      -5.849730     -0.675519      6.517581
  N      -5.684978     -2.902250      8.728819
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.211333389307
  N      -4.054918     -4.817072      1.865935
  C      -4.160058     -6.064934      1.155392
  C      -2.834154     -6.870339      1.174565
  N      -2.375920     -7.290494      2.472182
  C      -3.196541     -8.203845      3.226915
  C      -3.906621     -7.548202      4.424448
  N      -4.611779     -6.351848      4.049667
  Mo     -4.156574     -4.302448      3.908667
  N      -2.292699     -4.928106      4.367216
  C      -1.165715     -5.303777      3.548778
  C      -1.169720     -6.784382      3.071555
  H      -0.220818     -5.126609      4.091805
  H      -1.156165     -4.637797      2.674755
  H      -0.943328     -7.428413      3.935691
  H      -0.312145     -6.877542      2.376827
  H      -4.603228     -8.266062      4.888479
  H      -3.158838     -7.315675      5.197776
  H      -3.948031     -8.629092      2.544304
  H      -2.595099     -9.051342      3.609966
  H      -4.437719     -5.891913      0.101587
  H      -4.966517     -6.661193      1.597770
  H      -2.047641     -6.256778      0.709719
  H      -2.992088     -7.747545      0.514959
  C      -3.433080     -3.761889      1.333348
  C      -3.149129     -3.497596     -0.031350
  C      -2.554188     -2.297730     -0.358355
  C      -2.213907     -1.394706      0.661834
  C      -2.461791     -1.730902      1.993400
  C      -1.744190     -0.942101      3.015018
  O      -1.330027     -1.388974      4.076660
  C      -1.484452      0.533118      2.659893
  O      -2.255792      1.250283      2.113182
  Br      0.273854      1.173577      3.324298
  N      -3.097756     -2.885249      2.330834
  C      -5.964093     -6.289435      3.987728
  C      -6.962298     -7.265996      4.045383
  C      -8.285006     -6.834440      3.904950
  C      -8.576560     -5.494233      3.672171
  C      -7.526027     -4.568643      3.603028
  C      -7.806333     -3.163510      3.242774
  O      -8.929508     -2.752564      2.951124
  C      -6.610478     -2.285379      3.215496
  O      -5.447772     -2.614448      3.500137
  Br     -6.921793     -0.470514      2.681158
  N      -6.254046     -4.976705      3.788917
  C      -2.413391     -5.179553      5.704361
  C      -1.510856     -5.616899      6.684253
  C      -2.013373     -5.777673      7.975878
  C      -3.361689     -5.541232      8.276432
  C      -4.202890     -5.118808      7.247865
  C      -5.706061     -4.932084      7.382353
  O      -6.441834     -5.812970      6.996459
  C      -6.065313     -3.628485      7.990580
  O      -6.008506     -0.135659      7.617533
  Br     -8.269188     -3.179935      6.865018
  N      -3.717154     -4.931507      6.020480
  H      -3.423605     -4.222525     -0.795853
  H      -2.336007     -2.050516     -1.397773
  H      -1.707290     -0.463553      0.420450
  H      -6.719379     -8.314346      4.209609
  H      -9.096533     -7.560722      3.969820
  H      -9.593528     -5.129609      3.546831
  H      -0.463915     -5.803401      6.451004
  H      -1.336108     -6.094661      8.770644
  H      -3.752915     -5.673210      9.283249
  N      -3.644960     -2.483057      5.188830
  H      -2.716552     -2.532829      5.612606
  H      -4.309090     -2.183540      5.917453
  H      -3.624779     -1.693744      4.541360
  N      -5.774538     -0.555649      6.569105
  N      -5.576396     -2.840426      8.733899
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.214627349056
  N      -4.061447     -4.827744      1.873617
  C      -4.155366     -6.071306      1.151253
  C      -2.823203     -6.867690      1.165906
  N      -2.364005     -7.295743      2.461829
  C      -3.181022     -8.215895      3.211397
  C      -3.895657     -7.572387      4.414141
  N      -4.608799     -6.376630      4.050443
  Mo     -4.170195     -4.321814      3.915124
  N      -2.297805     -4.944094      4.373540
  C      -1.169040     -5.306560      3.552497
  C      -1.161468     -6.783142      3.064172
  H      -0.223726     -5.127202      4.096244
  H      -1.164235     -4.634189      2.682738
  H      -0.927466     -7.430999      3.923610
  H      -0.304707     -6.864954      2.366749
  H      -4.587946     -8.297869      4.872987
  H      -3.146332     -7.341843      5.187221
  H      -3.931684     -8.640727      2.527388
  H      -2.574339     -9.062461      3.589258
  H      -4.434329     -5.889618      0.099582
  H      -4.959950     -6.677485      1.586151
  H      -2.037083     -6.246051      0.708148
  H      -2.974159     -7.741215      0.497459
  C      -3.447147     -3.766158      1.345677
  C      -3.160960     -3.489703     -0.018388
  C      -2.577403     -2.282972     -0.337031
  C      -2.246807     -1.380328      0.691265
  C      -2.488790     -1.730438      2.022890
  C      -1.772327     -0.942183      3.051985
  O      -1.343368     -1.392761      4.107384
  C      -1.538771      0.540976      2.710355
  O      -2.338715      1.279827      2.202351
  Br      0.210772      1.176610      3.327543
  N      -3.115804     -2.891767      2.347845
  C      -5.958877     -6.325741      3.985343
  C      -6.950025     -7.311931      4.036142
  C      -8.274811     -6.892541      3.890493
  C      -8.576725     -5.553230      3.663849
  C      -7.531575     -4.616678      3.603187
  C      -7.823696     -3.210189      3.248546
  O      -8.948809     -2.813577      2.947832
  C      -6.634271     -2.323778      3.226273
  O      -5.472762     -2.649072      3.514782
  Br     -6.952827     -0.508352      2.699331
  N      -6.258788     -5.014695      3.788970
  C      -2.426495     -5.207529      5.710066
  C      -1.534437     -5.661083      6.703303
  C      -2.048124     -5.836544      7.990842
  C      -3.395016     -5.585491      8.283382
  C      -4.220906     -5.132855      7.248215
  C      -5.703730     -4.844908      7.370379
  O      -6.513142     -5.647931      6.951190
  C      -5.949863     -3.518224      7.953999
  O      -5.871533      0.009627      7.634668
  Br     -8.005997     -2.798320      6.633817
  N      -3.729100     -4.950263      6.021277
  H      -3.427313     -4.212108     -0.788356
  H      -2.359699     -2.028921     -1.376816
  H      -1.749289     -0.442486      0.456167
  H      -6.698114     -8.358476      4.196304
  H      -9.080502     -7.627330      3.946875
  H      -9.595406     -5.196566      3.531159
  H      -0.486485     -5.850622      6.478152
  H      -1.381886     -6.176069      8.789713
  H      -3.791953     -5.714199      9.290527
  N      -3.678142     -2.490327      5.194401
  H      -2.742252     -2.533762      5.611105
  H      -4.322823     -2.141316      5.926843
  H      -3.654791     -1.716137      4.527454
  N      -5.675536     -0.399027      6.575154
  N      -5.427559     -2.772873      8.715136
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.217132215110
  N      -4.071297     -4.835557      1.882070
  C      -4.153265     -6.075077      1.149229
  C      -2.814115     -6.860416      1.160018
  N      -2.352538     -7.295266      2.453843
  C      -3.164221     -8.223715      3.198098
  C      -3.884264     -7.593110      4.405342
  N      -4.606683     -6.399552      4.051050
  Mo     -4.188322     -4.339402      3.922062
  N      -2.305877     -4.955455      4.382523
  C      -1.174740     -5.303695      3.560158
  C      -1.154677     -6.775764      3.060749
  H      -0.229854     -5.122295      4.105246
  H      -1.174803     -4.624488      2.695170
  H      -0.915087     -7.427242      3.915866
  H      -0.297275     -6.845988      2.363142
  H      -4.571494     -8.327023      4.858506
  H      -3.135367     -7.362788      5.179261
  H      -3.912883     -8.649209      2.512143
  H      -2.551756     -9.068469      3.571284
  H      -4.433481     -5.886531      0.099319
  H      -4.954024     -6.691533      1.577835
  H      -2.030844     -6.229706      0.708417
  H      -2.956838     -7.730455      0.483981
  C      -3.465380     -3.767257      1.359609
  C      -3.178866     -3.477120     -0.002342
  C      -2.607591     -2.262901     -0.312518
  C      -2.283840     -1.363890      0.721984
  C      -2.520143     -1.727860      2.051363
  C      -1.799130     -0.945184      3.082353
  O      -1.366681     -1.398323      4.134839
  C      -1.567882      0.538446      2.744616
  O      -2.377185      1.294548      2.260423
  Br      0.181157      1.162534      3.329585
  N      -3.139836     -2.894879      2.366580
  C      -5.955284     -6.361517      3.981393
  C      -6.937207     -7.358891      4.023847
  C      -8.265029     -6.952782      3.873470
  C      -8.578607     -5.614271      3.652033
  C      -7.541040     -4.666241      3.600010
  C      -7.845555     -3.260478      3.245529
  O      -8.972099     -2.878566      2.933270
  C      -6.663347     -2.363489      3.233067
  O      -5.502593     -2.683165      3.526674
  Br     -6.991106     -0.549989      2.706756
  N      -6.266243     -5.052365      3.788036
  C      -2.442321     -5.229224      5.716553
  C      -1.561214     -5.698609      6.719801
  C      -2.086604     -5.887808      8.002522
  C      -3.432191     -5.621968      8.288677
  C      -4.243316     -5.143346      7.248517
  C      -5.701932     -4.759747      7.361742
  O      -6.575415     -5.480167      6.918171
  C      -5.833128     -3.416931      7.914642
  O      -5.727510      0.118103      7.665180
  Br     -7.682632     -2.443524      6.398285
  N      -3.745178     -4.966132      6.022072
  H      -3.436705     -4.196716     -0.777222
  H      -2.390699     -2.001312     -1.352154
  H      -1.792918     -0.420959      0.492586
  H      -6.674685     -8.403669      4.180015
  H      -9.064158     -7.696574      3.920934
  H      -9.599450     -5.267117      3.511775
  H      -0.511376     -5.889577      6.502954
  H      -1.430581     -6.246066      8.804845
  H      -3.833573     -5.745674      9.296766
  N      -3.718883     -2.499078      5.206627
  H      -2.778431     -2.535726      5.619106
  H      -4.346542     -2.111124      5.939406
  H      -3.691859     -1.737660      4.524661
  N      -5.566768     -0.270320      6.589863
  N      -5.281274     -2.712733      8.690821
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.218825848106
  N      -4.079469     -4.842414      1.878942
  C      -4.151562     -6.082542      1.144302
  C      -2.806051     -6.856577      1.158533
  N      -2.344731     -7.288852      2.454297
  C      -3.153604     -8.221013      3.196499
  C      -3.879713     -7.595364      4.403076
  N      -4.608914     -6.404308      4.052702
  Mo     -4.206729     -4.342764      3.914703
  N      -2.319991     -4.950459      4.387715
  C      -1.184230     -5.289815      3.568559
  C      -1.152495     -6.759866      3.065966
  H      -0.240796     -5.104675      4.115358
  H      -1.187269     -4.607521      2.705608
  H      -0.910289     -7.410532      3.920740
  H      -0.292796     -6.822752      2.371423
  H      -4.563514     -8.334629      4.853169
  H      -3.132574     -7.362118      5.177883
  H      -3.898932     -8.650770      2.509434
  H      -2.538279     -9.062174      3.572102
  H      -4.430910     -5.894010      0.094331
  H      -4.948507     -6.705936      1.570278
  H      -2.025978     -6.219454      0.710177
  H      -2.938593     -7.727949      0.481579
  C      -3.475806     -3.773636      1.357589
  C      -3.186211     -3.477038     -0.002871
  C      -2.621173     -2.258371     -0.308402
  C      -2.302253     -1.360768      0.729117
  C      -2.537196     -1.731774      2.057743
  C      -1.824086     -0.951424      3.097274
  O      -1.401758     -1.410770      4.152430
  C      -1.593154      0.532705      2.768016
  O      -2.387756      1.297995      2.259070
  Br      0.132103      1.158566      3.406978
  N      -3.153706     -2.901153      2.366964
  C      -5.957139     -6.374248      3.979663
  C      -6.934616     -7.377297      4.024569
  C      -8.264380     -6.977632      3.869170
  C      -8.582383     -5.640677      3.638740
  C      -7.547765     -4.689289      3.580479
  C      -7.854232     -3.288512      3.207519
  O      -8.981586     -2.917149      2.885157
  C      -6.675608     -2.385919      3.203917
  O      -5.517133     -2.701284      3.503894
  Br     -6.999279     -0.581710      2.642543
  N      -6.272533     -5.067835      3.777987
  C      -2.464262     -5.230268      5.717724
  C      -1.586188     -5.710069      6.720073
  C      -2.108514     -5.918934      8.000383
  C      -3.451501     -5.650178      8.289051
  C      -4.255263     -5.146228      7.256124
  C      -5.693893     -4.710356      7.393814
  O      -6.612236     -5.384358      6.967793
  C      -5.726367     -3.353710      7.918259
  O      -5.633639      0.076341      7.734637
  Br     -7.398911     -2.201383      6.302590
  N      -3.768120     -4.962675      6.026205
  H      -3.435174     -4.196409     -0.781126
  H      -2.402658     -1.994538     -1.349181
  H      -1.815071     -0.415420      0.502133
  H      -6.667179     -8.420198      4.185910
  H      -9.061311     -7.724619      3.916717
  H      -9.603576     -5.300576      3.486010
  H      -0.537250     -5.901094      6.498286
  H      -1.456861     -6.296927      8.795143
  H      -3.854100     -5.783736      9.295859
  N      -3.761073     -2.501573      5.208397
  H      -2.819850     -2.537198      5.626046
  H      -4.396574     -2.107774      5.935768
  H      -3.726849     -1.742841      4.524397
  N      -5.512831     -0.269474      6.638592
  N      -5.143712     -2.672129      8.688504
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.221598520415
  N      -4.080838     -4.843398      1.867704
  C      -4.150879     -6.088258      1.141533
  C      -2.803514     -6.857810      1.163147
  N      -2.343182     -7.280027      2.462396
  C      -3.151973     -8.210137      3.207364
  C      -3.880556     -7.579158      4.408794
  N      -4.611876     -6.391028      4.053879
  Mo     -4.217848     -4.331585      3.899372
  N      -2.334950     -4.932069      4.386012
  C      -1.193850     -5.270955      3.572991
  C      -1.155379     -6.743040      3.076567
  H      -0.253711     -5.080562      4.122198
  H      -1.196145     -4.591397      2.708262
  H      -0.914354     -7.389400      3.934801
  H      -0.292843     -6.805308      2.386258
  H      -4.563442     -8.318210      4.860996
  H      -3.135637     -7.340665      5.183734
  H      -3.894187     -8.646011      2.520918
  H      -2.537255     -9.047582      3.590628
  H      -4.427814     -5.907412      0.089446
  H      -4.945984     -6.710855      1.570686
  H      -2.026202     -6.220871      0.711790
  H      -2.931183     -7.734313      0.493181
  C      -3.474598     -3.777529      1.343847
  C      -3.181721     -3.488116     -0.016218
  C      -2.614782     -2.269787     -0.324044
  C      -2.293357     -1.372040      0.709374
  C      -2.533347     -1.736689      2.038386
  C      -1.835851     -0.955819      3.086346
  O      -1.447261     -1.417400      4.154783
  C      -1.583466      0.521388      2.758040
  O      -2.344815      1.283980      2.205655
  Br      0.130969      1.142668      3.478776
  N      -3.154864     -2.902896      2.351051
  C      -5.961654     -6.363985      3.976096
  C      -6.938765     -7.365772      4.028763
  C      -8.269630     -6.965361      3.867863
  C      -8.586264     -5.631110      3.620629
  C      -7.551682     -4.682944      3.551226
  C      -7.851930     -3.290648      3.150697
  O      -8.980529     -2.918399      2.830014
  C      -6.674051     -2.389349      3.147407
  O      -5.518217     -2.699603      3.463047
  Br     -6.989661     -0.594342      2.550876
  N      -6.276269     -5.060040      3.760915
  C      -2.480482     -5.212310      5.711895
  C      -1.594245     -5.689264      6.700252
  C      -2.099425     -5.904804      7.983149
  C      -3.439212     -5.641980      8.285269
  C      -4.250802     -5.136055      7.267145
  C      -5.691697     -4.719323      7.440348
  O      -6.610039     -5.412653      7.057894
  C      -5.709406     -3.356648      7.963721
  O      -5.559564     -0.046220      7.864249
  Br     -7.416799     -2.191218      6.374294
  N      -3.784538     -4.944420      6.032105
  H      -3.427843     -4.210382     -0.792528
  H      -2.396424     -2.008955     -1.364052
  H      -1.804405     -0.428733      0.479302
  H      -6.672753     -8.407478      4.199759
  H      -9.067290     -7.710322      3.920939
  H      -9.606948     -5.294305      3.456963
  H      -0.548513     -5.879550      6.463195
  H      -1.440621     -6.286634      8.764780
  H      -3.836342     -5.787328      9.290803
  N      -3.780383     -2.504032      5.202186
  H      -2.839228     -2.539966      5.615266
  H      -4.429998     -2.160814      5.935890
  H      -3.751911     -1.730452      4.535275
  N      -5.493825     -0.345943      6.750925
  N      -5.118494     -2.666400      8.717816
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.224230457112
  N      -4.086026     -4.845310      1.856057
  C      -4.149758     -6.095693      1.141251
  C      -2.799049     -6.856866      1.170976
  N      -2.339762     -7.265692      2.474147
  C      -3.144544     -8.195421      3.222665
  C      -3.876085     -7.562582      4.420358
  N      -4.612743     -6.380205      4.061410
  Mo     -4.234865     -4.316585      3.883625
  N      -2.355247     -4.905022      4.386313
  C      -1.207596     -5.241605      3.578077
  C      -1.157282     -6.716409      3.087357
  H      -0.273147     -5.040914      4.131359
  H      -1.209895     -4.565287      2.712317
  H      -0.910559     -7.359170      3.947417
  H      -0.294335     -6.774481      2.396124
  H      -4.555661     -8.302706      4.874806
  H      -3.132978     -7.319068      5.194000
  H      -3.882094     -8.639956      2.537207
  H      -2.526419     -9.027721      3.613212
  H      -4.425489     -5.924627      0.086725
  H      -4.941924     -6.718927      1.574307
  H      -2.025298     -6.218900      0.716957
  H      -2.918809     -7.739026      0.508729
  C      -3.478628     -3.778802      1.327875
  C      -3.185150     -3.493301     -0.031261
  C      -2.615741     -2.273895     -0.336259
  C      -2.289477     -1.378296      0.696090
  C      -2.532894     -1.738313      2.025859
  C      -1.852481     -0.964822      3.091659
  O      -1.491908     -1.446855      4.166532
  C      -1.553547      0.497878      2.772041
  O      -2.250769      1.260307      2.165534
  Br      0.149507      1.097950      3.601897
  N      -3.159096     -2.904663      2.333779
  C      -5.963591     -6.358909      3.980006
  C      -6.941331     -7.356441      4.048465
  C      -8.272605     -6.956018      3.879610
  C      -8.591216     -5.627091      3.612065
  C      -7.557751     -4.680265      3.528657
  C      -7.857500     -3.294823      3.111363
  O      -8.993016     -2.920356      2.807780
  C      -6.680560     -2.401893      3.082381
  O      -5.523349     -2.700410      3.415905
  Br     -7.000639     -0.610647      2.470499
  N      -6.281577     -5.057345      3.748677
  C      -2.498620     -5.194625      5.706159
  C      -1.603209     -5.685809      6.669789
  C      -2.089467     -5.918497      7.953696
  C      -3.427356     -5.661386      8.276449
  C      -4.247475     -5.147202      7.276515
  C      -5.694579     -4.740030      7.482267
  O      -6.621647     -5.432594      7.147089
  C      -5.679553     -3.367002      8.009293
  O      -5.539264     -0.108408      7.914506
  Br     -7.378541     -2.158058      6.393011
  N      -3.800971     -4.932363      6.040455
  H      -3.427754     -4.216169     -0.809061
  H      -2.398111     -2.012578     -1.374781
  H      -1.796885     -0.437202      0.466673
  H      -6.677095     -8.396212      4.231176
  H      -9.069041     -7.699335      3.942663
  H      -9.612684     -5.294231      3.439326
  H      -0.562152     -5.875144      6.411475
  H      -1.418356     -6.306846      8.721081
  H      -3.817320     -5.822582      9.280035
  N      -3.803681     -2.489895      5.182291
  H      -2.862797     -2.535140      5.582763
  H      -4.452457     -2.173812      5.916069
  H      -3.774260     -1.709801      4.523385
  N      -5.513706     -0.382687      6.794853
  N      -5.076669     -2.673245      8.751305
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.225769734821
  N      -4.092708     -4.845174      1.845005
  C      -4.151183     -6.099505      1.138620
  C      -2.797476     -6.855333      1.174664
  N      -2.338901     -7.252861      2.481754
  C      -3.138543     -8.183472      3.233746
  C      -3.872633     -7.549680      4.429213
  N      -4.614819     -6.372835      4.067561
  Mo     -4.247220     -4.305073      3.872296
  N      -2.368947     -4.879700      4.380972
  C      -1.218074     -5.217298      3.575208
  C      -1.159471     -6.694572      3.091950
  H      -0.287254     -5.006130      4.130231
  H      -1.222529     -4.545924      2.706469
  H      -0.907134     -7.333561      3.953724
  H      -0.297430     -6.750015      2.398804
  H      -4.548160     -8.291111      4.887247
  H      -3.129738     -7.300750      5.201207
  H      -3.872377     -8.635573      2.549398
  H      -2.516460     -9.010958      3.629256
  H      -4.426876     -5.936363      0.082295
  H      -4.940891     -6.723371      1.575130
  H      -2.025893     -6.216872      0.718318
  H      -2.911395     -7.742280      0.518416
  C      -3.485701     -3.777620      1.313831
  C      -3.197185     -3.491994     -0.042463
  C      -2.626597     -2.270229     -0.342629
  C      -2.283690     -1.384565      0.686467
  C      -2.519872     -1.747279      2.015694
  C      -1.822577     -0.999554      3.086159
  O      -1.465953     -1.514714      4.150286
  C      -1.515198      0.460028      2.799116
  O      -2.169790      1.225476      2.158086
  Br      0.152654      1.049631      3.730011
  N      -3.159171     -2.909123      2.318250
  C      -5.965871     -6.355071      3.988497
  C      -6.945115     -7.348604      4.073296
  C      -8.275500     -6.947572      3.900889
  C      -8.594708     -5.623959      3.615055
  C      -7.562319     -4.677147      3.522888
  C      -7.864391     -3.295750      3.099488
  O      -9.004068     -2.925846      2.795155
  C      -6.689596     -2.408774      3.046693
  O      -5.527338     -2.695287      3.383190
  Br     -7.017239     -0.621375      2.422475
  N      -6.286292     -5.054580      3.749055
  C      -2.506497     -5.173783      5.699258
  C      -1.601188     -5.665014      6.651220
  C      -2.074578     -5.907155      7.937150
  C      -3.415502     -5.666370      8.270165
  C      -4.246041     -5.158491      7.277086
  C      -5.702966     -4.771637      7.489416
  O      -6.624005     -5.476747      7.175058
  C      -5.696424     -3.393599      8.027185
  O      -5.512960     -0.118943      7.952298
  Br     -7.387312     -2.178482      6.339308
  N      -3.809309     -4.922241      6.041497
  H      -3.442969     -4.210446     -0.821123
  H      -2.416323     -2.003156     -1.377163
  H      -1.781402     -0.448643      0.457664
  H      -6.682506     -8.386984      4.266063
  H      -9.070885     -7.690072      3.972907
  H      -9.616095     -5.293041      3.437599
  H      -0.561832     -5.848785      6.380378
  H      -1.392889     -6.290912      8.697934
  H      -3.800991     -5.838031      9.272876
  N      -3.819021     -2.476833      5.166317
  H      -2.872068     -2.531662      5.546752
  H      -4.461850     -2.189818      5.912392
  H      -3.801866     -1.686719      4.518367
  N      -5.518871     -0.386898      6.833608
  N      -5.098561     -2.693258      8.767849
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.226849399154
  N      -4.097043     -4.841180      1.837314
  C      -4.155118     -6.098276      1.140003
  C      -2.801914     -6.853945      1.178330
  N      -2.341938     -7.242005      2.487609
  C      -3.135208     -8.174463      3.244249
  C      -3.867201     -7.540844      4.441917
  N      -4.612756     -6.368017      4.080010
  Mo     -4.254864     -4.291222      3.868881
  N      -2.379143     -4.854452      4.372332
  C      -1.227044     -5.196240      3.566742
  C      -1.163489     -6.676560      3.091429
  H      -0.299894     -4.974667      4.123585
  H      -1.232870     -4.530050      2.694941
  H      -0.903423     -7.312759      3.953610
  H      -0.303991     -6.729710      2.393671
  H      -4.538935     -8.282683      4.904947
  H      -3.122239     -7.289945      5.211223
  H      -3.868251     -8.630615      2.561779
  H      -2.508900     -9.000079      3.638943
  H      -4.432461     -5.942589      0.082220
  H      -4.943929     -6.719807      1.581139
  H      -2.031778     -6.217130      0.717592
  H      -2.915150     -7.744498      0.527653
  C      -3.486574     -3.773186      1.303164
  C      -3.197114     -3.493887     -0.052048
  C      -2.620281     -2.272748     -0.349469
  C      -2.270322     -1.389858      0.678526
  C      -2.504722     -1.749386      2.007991
  C      -1.795755     -1.020768      3.083500
  O      -1.433745     -1.567726      4.135148
  C      -1.477271      0.434817      2.822516
  O      -2.093902      1.202579      2.159155
  Br      0.175365      1.004737      3.816474
  N      -3.155875     -2.908401      2.305025
  C      -5.962751     -6.353128      4.003141
  C      -6.943419     -7.342468      4.104391
  C      -8.272377     -6.941526      3.924602
  C      -8.592161     -5.625533      3.619473
  C      -7.561762     -4.676841      3.519467
  C      -7.867209     -3.302302      3.084435
  O      -9.008575     -2.941549      2.765728
  C      -6.697844     -2.418929      3.011214
  O      -5.530187     -2.688414      3.356896
  Br     -7.033512     -0.639919      2.368923
  N      -6.286842     -5.053783      3.753344
  C      -2.508899     -5.158885      5.688972
  C      -1.598521     -5.670386      6.622560
  C      -2.068478     -5.928745      7.904340
  C      -3.411067     -5.689609      8.248402
  C      -4.241827     -5.167560      7.269299
  C      -5.696590     -4.771886      7.510442
  O      -6.635447     -5.470267      7.234889
  C      -5.666887     -3.395051      8.100072
  O      -5.663752     -0.165638      7.961022
  Br     -7.348324     -2.109835      6.380647
  N      -3.809451     -4.913074      6.036901
  H      -3.443049     -4.212199     -0.831014
  H      -2.408110     -2.004894     -1.380891
  H      -1.757754     -0.458551      0.452416
  H      -6.682799     -8.379834      4.305656
  H      -9.066527     -7.684073      4.003771
  H      -9.612775     -5.296736      3.434938
  H      -0.563041     -5.857911      6.340433
  H      -1.383572     -6.323854      8.653226
  H      -3.796424     -5.871765      9.247153
  N      -3.829377     -2.445259      5.136909
  H      -2.884534     -2.506192      5.524195
  H      -4.489761     -2.148780      5.866869
  H      -3.806817     -1.663695      4.479886
  N      -5.643314     -0.432840      6.845165
  N      -5.055064     -2.712560      8.845058
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.228654549044
  N      -4.101208     -4.841176      1.829925
  C      -4.162357     -6.100552      1.136937
  C      -2.809140     -6.857844      1.175398
  N      -2.347109     -7.239946      2.486058
  C      -3.137584     -8.171551      3.246817
  C      -3.867085     -7.535524      4.445161
  N      -4.614564     -6.363782      4.084678
  Mo     -4.254142     -4.285476      3.862170
  N      -2.377951     -4.843827      4.361722
  C      -1.228519     -5.191534      3.554071
  C      -1.166787     -6.672998      3.084879
  H      -0.300078     -4.966333      4.107418
  H      -1.237040     -4.530123      2.678836
  H      -0.904240     -7.306971      3.947775
  H      -0.309229     -6.727698      2.385075
  H      -4.536465     -8.277192      4.912437
  H      -3.119385     -7.282659      5.212095
  H      -3.872073     -8.629568      2.567212
  H      -2.509960     -8.995921      3.641461
  H      -4.441642     -5.948792      0.078968
  H      -4.951149     -6.720184      1.581899
  H      -2.039274     -6.222860      0.710752
  H      -2.923930     -7.751116      0.528292
  C      -3.481318     -3.778497      1.293869
  C      -3.186313     -3.502667     -0.062584
  C      -2.597534     -2.285720     -0.358335
  C      -2.252585     -1.400347      0.675537
  C      -2.494510     -1.757477      2.008749
  C      -1.794912     -1.033261      3.097734
  O      -1.419029     -1.601151      4.135849
  C      -1.497924      0.432210      2.862271
  O      -2.087118      1.197375      2.163272
  Br      0.074634      1.033292      3.945671
  N      -3.148044     -2.915697      2.297382
  C      -5.964089     -6.346196      4.017911
  C      -6.948019     -7.331449      4.134933
  C      -8.275782     -6.926356      3.960663
  C      -8.591984     -5.612953      3.642531
  C      -7.559303     -4.668348      3.530881
  C      -7.862850     -3.297485      3.083709
  O      -9.004511     -2.939813      2.763412
  C      -6.694625     -2.412798      3.006573
  O      -5.522900     -2.678411      3.341263
  Br     -7.031207     -0.638003      2.357477
  N      -6.286096     -5.047309      3.763974
  C      -2.501347     -5.148415      5.679995
  C      -1.588426     -5.660615      6.613427
  C      -2.059099     -5.929094      7.893212
  C      -3.402855     -5.701289      8.237113
  C      -4.234397     -5.175614      7.260847
  C      -5.693933     -4.803973      7.499816
  O      -6.620475     -5.520102      7.226920
  C      -5.696607     -3.434957      8.109964
  O      -5.654595     -0.095006      7.943117
  Br     -7.379041     -2.165376      6.320596
  N      -3.800484     -4.904705      6.031461
  H      -3.431904     -4.220363     -0.844586
  H      -2.373891     -2.021012     -1.392457
  H      -1.734169     -0.471010      0.453906
  H      -6.690283     -8.367619      4.344515
  H      -9.071776     -7.665531      4.052151
  H      -9.611724     -5.281759      3.457854
  H      -0.552948     -5.845928      6.330431
  H      -1.374879     -6.326693      8.638938
  H      -3.789375     -5.896335      9.233117
  N      -3.822161     -2.434969      5.121135
  H      -2.867993     -2.493180      5.483683
  H      -4.467069     -2.152322      5.867422
  H      -3.823255     -1.648564      4.467169
  N      -5.644190     -0.386054      6.830314
  N      -5.102732     -2.744864      8.860194
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.230330711316
  N      -4.106972     -4.838159      1.824701
  C      -4.175146     -6.098095      1.132864
  C      -2.822151     -6.857957      1.166240
  N      -2.353371     -7.237233      2.475652
  C      -3.141087     -8.168509      3.240343
  C      -3.863835     -7.531585      4.442231
  N      -4.613629     -6.358742      4.087916
  Mo     -4.254426     -4.282812      3.856159
  N      -2.373374     -4.835927      4.349100
  C      -1.228698     -5.188676      3.537999
  C      -1.171239     -6.670189      3.072472
  H      -0.296411     -4.963488      4.084812
  H      -1.240970     -4.531209      2.659365
  H      -0.909695     -7.302944      3.935686
  H      -0.314087     -6.726411      2.373582
  H      -4.530185     -8.274281      4.912913
  H      -3.111912     -7.278993      5.206315
  H      -3.880748     -8.624414      2.564762
  H      -2.513489     -8.993923      3.630620
  H      -4.458643     -5.948659      0.075945
  H      -4.962620     -6.715505      1.582983
  H      -2.054929     -6.224629      0.694710
  H      -2.942285     -7.753186      0.522510
  C      -3.478264     -3.781314      1.290502
  C      -3.180836     -3.506553     -0.064827
  C      -2.584060     -2.292681     -0.357819
  C      -2.228943     -1.415497      0.675947
  C      -2.474130     -1.773608      2.008195
  C      -1.768194     -1.061679      3.099437
  O      -1.393321     -1.642220      4.127815
  C      -1.483715      0.409097      2.883340
  O      -2.055033      1.174454      2.155069
  Br      0.007355      1.036634      4.043314
  N      -3.139630     -2.923576      2.294397
  C      -5.963389     -6.341495      4.028410
  C      -6.945214     -7.328926      4.155520
  C      -8.274719     -6.925349      3.986066
  C      -8.590434     -5.612528      3.657564
  C      -7.558504     -4.669327      3.534646
  C      -7.861386     -3.304785      3.064242
  O      -9.000965     -2.952184      2.736978
  C      -6.695347     -2.413022      2.988959
  O      -5.523752     -2.675929      3.323066
  Br     -7.029374     -0.644965      2.333354
  N      -6.284640     -5.043969      3.769587
  C      -2.492784     -5.135456      5.668893
  C      -1.579349     -5.642633      6.611051
  C      -2.053543     -5.909888      7.891611
  C      -3.396327     -5.685200      8.232066
  C      -4.231499     -5.161168      7.252297
  C      -5.685582     -4.791769      7.498716
  O      -6.612110     -5.511122      7.230791
  C      -5.701487     -3.444460      8.131995
  O      -5.690843     -0.135653      8.022898
  Br     -7.353004     -2.158121      6.216974
  N      -3.791039     -4.886172      6.023210
  H      -3.436198     -4.218907     -0.845004
  H      -2.363056     -2.023609     -1.387930
  H      -1.703736     -0.489162      0.457697
  H      -6.685800     -8.363124      4.372553
  H      -9.071031     -7.663489      4.088139
  H      -9.610426     -5.282099      3.472016
  H      -0.541841     -5.826454      6.335567
  H      -1.368815     -6.303024      8.642664
  H      -3.779939     -5.879609      9.231764
  N      -3.833021     -2.431015      5.110849
  H      -2.879987     -2.466563      5.482501
  H      -4.489980     -2.163976      5.855302
  H      -3.846845     -1.646878      4.453768
  N      -5.676197     -0.402215      6.900378
  N      -5.125701     -2.753324      8.888621
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.232109365026
  N      -4.110478     -4.830615      1.820345
  C      -4.189291     -6.092190      1.131826
  C      -2.839352     -6.858613      1.160423
  N      -2.364246     -7.233618      2.468560
  C      -3.150459     -8.161205      3.239991
  C      -3.862646     -7.519744      4.445416
  N      -4.611091     -6.344310      4.094396
  Mo     -4.246914     -4.271710      3.850475
  N      -2.363297     -4.824691      4.332661
  C      -1.225192     -5.186061      3.517491
  C      -1.176981     -6.669219      3.058604
  H      -0.288193     -4.963256      4.056762
  H      -1.238870     -4.533924      2.634707
  H      -0.915065     -7.299756      3.922828
  H      -0.322593     -6.731138      2.357328
  H      -4.527732     -8.260237      4.921424
  H      -3.105182     -7.268333      5.204902
  H      -3.898085     -8.613262      2.570794
  H      -2.524158     -8.989139      3.625620
  H      -4.477668     -5.945618      0.076097
  H      -4.977382     -6.703899      1.588564
  H      -2.072957     -6.230318      0.680544
  H      -2.968185     -7.756267      0.521722
  C      -3.468772     -3.783335      1.285801
  C      -3.168017     -3.513126     -0.069510
  C      -2.557330     -2.306596     -0.361594
  C      -2.190838     -1.434442      0.670840
  C      -2.439464     -1.789424      2.001301
  C      -1.724245     -1.085941      3.092457
  O      -1.351335     -1.673934      4.115072
  C      -1.452734      0.389587      2.889711
  O      -1.994427      1.144226      2.120056
  Br     -0.062179      1.056679      4.134712
  N      -3.118774     -2.929870      2.288448
  C      -5.961355     -6.322731      4.045853
  C      -6.944161     -7.308783      4.188264
  C      -8.274656     -6.905363      4.020635
  C      -8.587543     -5.593258      3.681355
  C      -7.553423     -4.653847      3.543855
  C      -7.853680     -3.292881      3.055337
  O      -8.988152     -2.946767      2.709633
  C      -6.686394     -2.398373      2.972221
  O      -5.514172     -2.661760      3.303511
  Br     -7.018595     -0.635386      2.313584
  N      -6.279225     -5.026728      3.777844
  C      -2.477618     -5.120435      5.653841
  C      -1.562666     -5.631847      6.595819
  C      -2.037256     -5.904553      7.875430
  C      -3.377603     -5.683306      8.214987
  C      -4.217143     -5.149220      7.239956
  C      -5.666503     -4.810991      7.519049
  O      -6.581076     -5.558039      7.273929
  C      -5.719851     -3.500729      8.204921
  O      -5.864783     -0.155032      8.008156
  Br     -7.452453     -2.247923      6.258249
  N      -3.772985     -4.863740      6.013868
  H      -3.433827     -4.223925     -0.847835
  H      -2.329960     -2.040221     -1.391462
  H      -1.654023     -0.514594      0.454671
  H      -6.685628     -8.341244      4.413924
  H      -9.073141     -7.640293      4.135918
  H      -9.607162     -5.261559      3.495722
  H      -0.525609     -5.817769      6.322439
  H      -1.352384     -6.302133      8.626401
  H      -3.758245     -5.888556      9.214892
  N      -3.827176     -2.413627      5.088713
  H      -2.877981     -2.422825      5.472250
  H      -4.496559     -2.147424      5.823765
  H      -3.852088     -1.637967      4.422756
  N      -5.805741     -0.437556      6.888264
  N      -5.171585     -2.795353      8.963543
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.233711366622
  N      -4.112754     -4.828067      1.814026
  C      -4.198377     -6.090939      1.128491
  C      -2.852199     -6.864410      1.156625
  N      -2.375745     -7.236599      2.464273
  C      -3.163324     -8.159010      3.240769
  C      -3.866572     -7.512468      4.448329
  N      -4.611681     -6.335298      4.096814
  Mo     -4.248652     -4.263530      3.840579
  N      -2.362899     -4.819548      4.318625
  C      -1.228352     -5.188442      3.501889
  C      -1.185644     -6.674261      3.049810
  H      -0.288693     -4.966576      4.036941
  H      -1.240728     -4.541202      2.615643
  H      -0.924223     -7.302296      3.916259
  H      -0.332585     -6.742380      2.346552
  H      -4.532404     -8.249432      4.928062
  H      -3.104979     -7.262881      5.203499
  H      -3.917826     -8.606956      2.576787
  H      -2.539022     -8.990318      3.624279
  H      -4.487556     -5.945440      0.072987
  H      -4.989777     -6.696915      1.587839
  H      -2.083626     -6.241657      0.672202
  H      -2.987712     -7.763991      0.521908
  C      -3.454341     -3.789280      1.280938
  C      -3.136925     -3.527734     -0.076085
  C      -2.507375     -2.331819     -0.367606
  C      -2.152126     -1.451025      0.669693
  C      -2.422612     -1.792596      2.001443
  C      -1.734785     -1.073061      3.107401
  O      -1.366372     -1.657422      4.136860
  C      -1.474473      0.403568      2.902465
  O      -1.972479      1.138762      2.087947
  Br     -0.172315      1.114563      4.221688
  N      -3.107065     -2.932246      2.284933
  C      -5.962302     -6.312066      4.053293
  C      -6.945436     -7.295629      4.208821
  C      -8.277017     -6.894578      4.038071
  C      -8.589167     -5.586072      3.683237
  C      -7.553242     -4.649369      3.531743
  C      -7.851145     -3.296600      3.017349
  O      -8.984974     -2.952499      2.669780
  C      -6.685130     -2.400149      2.928445
  O      -5.514588     -2.661427      3.271128
  Br     -7.018152     -0.643775      2.257192
  N      -6.278910     -5.018281      3.771920
  C      -2.475064     -5.112939      5.638627
  C      -1.557435     -5.635513      6.573029
  C      -2.026575     -5.914841      7.851853
  C      -3.362169     -5.686356      8.198164
  C      -4.205673     -5.136685      7.232541
  C      -5.640915     -4.799567      7.560799
  O      -6.571184     -5.545567      7.352222
  C      -5.672308     -3.523422      8.298258
  O      -5.951251     -0.192658      8.069684
  Br     -7.409778     -2.238142      6.282308
  N      -3.766957     -4.847963      6.006526
  H      -3.400533     -4.243379     -0.855947
  H      -2.254900     -2.078299     -1.403007
  H      -1.606542     -0.536039      0.457328
  H      -6.687345     -8.325811      4.445263
  H      -9.076426     -7.627395      4.164136
  H      -9.608135     -5.256514      3.491058
  H      -0.522721     -5.825058      6.295127
  H      -1.341925     -6.324656      8.596341
  H      -3.736525     -5.897844      9.198992
  N      -3.840614     -2.399795      5.063016
  H      -2.894468     -2.380195      5.453317
  H      -4.518387     -2.139142      5.793414
  H      -3.880020     -1.630868      4.389999
  N      -5.886530     -0.466436      6.949331
  N      -5.135897     -2.813604      9.056809
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.234984194358
  N      -4.116949     -4.826288      1.804746
  C      -4.205302     -6.092224      1.123682
  C      -2.861317     -6.870014      1.156485
  N      -2.386456     -7.237300      2.465771
  C      -3.176963     -8.150796      3.248958
  C      -3.872888     -7.495203      4.455527
  N      -4.615308     -6.318011      4.098387
  Mo     -4.251906     -4.251071      3.822431
  N      -2.362604     -4.811534      4.305272
  C      -1.231414     -5.186713      3.487669
  C      -1.193438     -6.676441      3.046302
  H      -0.289136     -4.964393      4.018259
  H      -1.243566     -4.545555      2.597292
  H      -0.933817     -7.298872      3.917889
  H      -0.341604     -6.754670      2.341872
  H      -4.540294     -8.226833      4.940499
  H      -3.107665     -7.244002      5.205775
  H      -3.936617     -8.597942      2.590561
  H      -2.555300     -8.983112      3.636218
  H      -4.493508     -5.948293      0.067664
  H      -4.999252     -6.693429      1.584966
  H      -2.089809     -6.253044      0.669634
  H      -2.999881     -7.772473      0.526528
  C      -3.446354     -3.794419      1.271299
  C      -3.125511     -3.530342     -0.083262
  C      -2.481150     -2.341270     -0.369054
  C      -2.112816     -1.468076      0.667699
  C      -2.394898     -1.805916      1.996903
  C      -1.720347     -1.090581      3.114871
  O      -1.370001     -1.684203      4.146333
  C      -1.461814      0.382139      2.924135
  O      -1.888729      1.109179      2.064474
  Br     -0.290667      1.113597      4.363705
  N      -3.092200     -2.939920      2.275919
  C      -5.967192     -6.290627      4.062447
  C      -6.953603     -7.265989      4.236961
  C      -8.284780     -6.863532      4.065200
  C      -8.594417     -5.560078      3.689945
  C      -7.554892     -4.630023      3.520651
  C      -7.848686     -3.285710      2.983537
  O      -8.985555     -2.937980      2.645785
  C      -6.679595     -2.396658      2.877990
  O      -5.510535     -2.659462      3.228218
  Br     -7.013268     -0.643724      2.191099
  N      -6.280170     -4.999243      3.765033
  C      -2.468588     -5.096490      5.624356
  C      -1.538637     -5.618929      6.546233
  C      -1.987084     -5.905954      7.829990
  C      -3.320163     -5.684271      8.189603
  C      -4.176129     -5.128867      7.235258
  C      -5.610597     -4.826347      7.605809
  O      -6.534584     -5.589238      7.429030
  C      -5.643390     -3.573613      8.369247
  O      -6.084127     -0.237365      8.061391
  Br     -7.415801     -2.330200      6.283145
  N      -3.756826     -4.829367      6.006474
  H      -3.401662     -4.237648     -0.863344
  H      -2.232295     -2.085167     -1.401002
  H      -1.557017     -0.559064      0.457388
  H      -6.698542     -8.293132      4.489317
  H      -9.086136     -7.590881      4.206016
  H      -9.612864     -5.231847      3.492980
  H      -0.506403     -5.803456      6.253167
  H      -1.293521     -6.319192      8.565379
  H      -3.683141     -5.907275      9.192168
  N      -3.857258     -2.388895      5.041089
  H      -2.915541     -2.354952      5.442929
  H      -4.544581     -2.132933      5.765456
  H      -3.898378     -1.622441      4.365648
  N      -6.002280     -0.509366      6.944544
  N      -5.138813     -2.832096      9.118485
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.236082846723
  N      -4.120168     -4.820433      1.803306
  C      -4.211807     -6.086923      1.122908
  C      -2.873899     -6.873900      1.159594
  N      -2.402534     -7.243401      2.468387
  C      -3.197982     -8.147865      3.255616
  C      -3.886200     -7.483775      4.461697
  N      -4.623823     -6.305929      4.096113
  Mo     -4.258969     -4.242012      3.811921
  N      -2.362899     -4.814492      4.294660
  C      -1.235922     -5.193874      3.475063
  C      -1.205112     -6.687980      3.044669
  H      -0.291374     -4.972146      4.002673
  H      -1.246444     -4.558514      2.580670
  H      -0.949840     -7.304406      3.921999
  H      -0.354419     -6.779294      2.339985
  H      -4.557726     -8.208568      4.950439
  H      -3.118229     -7.233167      5.208127
  H      -3.963245     -8.590982      2.601048
  H      -2.580343     -8.983200      3.644211
  H      -4.495516     -5.940065      0.066055
  H      -5.011375     -6.681787      1.581687
  H      -2.096780     -6.264609      0.673270
  H      -3.019659     -7.775733      0.530501
  C      -3.435958     -3.794054      1.273178
  C      -3.102013     -3.534501     -0.079602
  C      -2.435320     -2.358597     -0.363235
  C      -2.066121     -1.485808      0.673917
  C      -2.373343     -1.810347      1.999210
  C      -1.721902     -1.081645      3.121527
  O      -1.388374     -1.661330      4.166925
  C      -1.458638      0.384393      2.915805
  O      -1.845924      1.086807      2.024557
  Br     -0.367925      1.154661      4.414811
  N      -3.084759     -2.938165      2.277996
  C      -5.976462     -6.277214      4.060511
  C      -6.963821     -7.247498      4.241915
  C      -8.294279     -6.849099      4.058919
  C      -8.603968     -5.550380      3.669777
  C      -7.563710     -4.620883      3.497290
  C      -7.857063     -3.282111      2.947855
  O      -8.991938     -2.938757      2.595141
  C      -6.685818     -2.400189      2.831839
  O      -5.522468     -2.664458      3.201388
  Br     -7.019223     -0.650836      2.127680
  N      -6.288997     -4.987712      3.749663
  C      -2.459395     -5.090571      5.612258
  C      -1.514970     -5.612769      6.518461
  C      -1.944507     -5.902507      7.805891
  C      -3.275240     -5.679369      8.181555
  C      -4.142547     -5.121338      7.239456
  C      -5.565359     -4.829340      7.656287
  O      -6.494954     -5.592734      7.495879
  C      -5.584721     -3.604656      8.460240
  O      -6.178580     -0.255538      8.124895
  Br     -7.414544     -2.430057      6.302339
  N      -3.742863     -4.821774      6.006208
  H      -3.381948     -4.241289     -0.860718
  H      -2.171353     -2.112332     -1.395073
  H      -1.495239     -0.586139      0.463907
  H      -6.709852     -8.272499      4.505377
  H      -9.095513     -7.575975      4.201917
  H      -9.621776     -5.225638      3.465431
  H      -0.486063     -5.793170      6.210432
  H      -1.242035     -6.317255      8.532244
  H      -3.624888     -5.902134      9.188369
  N      -3.885178     -2.383262      5.029234
  H      -2.947526     -2.324943      5.440013
  H      -4.578438     -2.132529      5.751592
  H      -3.936361     -1.618620      4.350768
  N      -6.093624     -0.509322      7.006354
  N      -5.126771     -2.833498      9.208047
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.237078358456
  N      -4.120457     -4.824823      1.787429
  C      -4.211810     -6.094122      1.109389
  C      -2.878729     -6.887418      1.157360
  N      -2.417358     -7.252853      2.471894
  C      -3.218498     -8.146763      3.264713
  C      -3.904037     -7.470722      4.467273
  N      -4.638822     -6.294540      4.090338
  Mo     -4.260932     -4.235487      3.789515
  N      -2.360635     -4.812697      4.273374
  C      -1.237631     -5.202511      3.453683
  C      -1.214462     -6.701360      3.040905
  H      -0.290829     -4.977989      3.977087
  H      -1.248452     -4.576375      2.552816
  H      -0.962195     -7.307408      3.926144
  H      -0.365942     -6.808347      2.336315
  H      -4.578091     -8.187920      4.963424
  H      -3.132826     -7.214702      5.208606
  H      -3.986189     -8.590510      2.613153
  H      -2.605226     -8.982117      3.660122
  H      -4.489098     -5.945492      0.050866
  H      -5.017280     -6.684638      1.564319
  H      -2.093458     -6.284815      0.675737
  H      -3.024399     -7.790780      0.529383
  C      -3.423623     -3.805275      1.257227
  C      -3.075723     -3.544908     -0.090505
  C      -2.393090     -2.374573     -0.363991
  C      -2.023108     -1.505606      0.676115
  C      -2.348877     -1.829374      1.997340
  C      -1.721524     -1.102189      3.135079
  O      -1.388036     -1.695721      4.174849
  C      -1.496881      0.371430      2.956979
  O      -1.817602      1.076544      2.038513
  Br     -0.588413      1.161324      4.559414
  N      -3.072033     -2.951166      2.263390
  C      -5.990604     -6.256240      4.063440
  C      -6.987201     -7.213426      4.264451
  C      -8.313357     -6.807081      4.077445
  C      -8.614732     -5.512329      3.671307
  C      -7.566712     -4.592424      3.486246
  C      -7.853725     -3.256416      2.931748
  O      -8.993816     -2.901921      2.600971
  C      -6.675186     -2.391695      2.795121
  O      -5.512645     -2.659510      3.158669
  Br     -7.003316     -0.641756      2.072683
  N      -6.295388     -4.967462      3.741719
  C      -2.448332     -5.072948      5.595074
  C      -1.487067     -5.578981      6.492852
  C      -1.888832     -5.864857      7.791220
  C      -3.219244     -5.650982      8.180667
  C      -4.101770     -5.108079      7.241134
  C      -5.525995     -4.859704      7.688806
  O      -6.435370     -5.650119      7.552617
  C      -5.563983     -3.643221      8.507524
  O      -6.261139     -0.317782      8.133265
  Br     -7.397155     -2.536108      6.306902
  N      -3.730391     -4.803640      5.999115
  H      -3.354133     -4.245905     -0.877853
  H      -2.117912     -2.132284     -1.394164
  H      -1.440926     -0.611768      0.470537
  H      -6.740321     -8.236740      4.542382
  H      -9.119423     -7.526443      4.230787
  H      -9.630256     -5.182924      3.463833
  H      -0.463109     -5.752005      6.162451
  H      -1.173955     -6.268321      8.512407
  H      -3.560146     -5.873271      9.191647
  N      -3.901056     -2.380585      5.013164
  H      -2.961598     -2.336316      5.421125
  H      -4.600523     -2.152789      5.736067
  H      -3.956198     -1.604655      4.348016
  N      -6.176807     -0.573647      7.015191
  N      -5.157950     -2.831803      9.246204
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.237958580674
  N      -4.117990     -4.824091      1.783130
  C      -4.215493     -6.091623      1.102412
  C      -2.891229     -6.895951      1.152295
  N      -2.433660     -7.264512      2.467806
  C      -3.237454     -8.152856      3.264472
  C      -3.917993     -7.469960      4.467929
  N      -4.652403     -6.294737      4.085604
  Mo     -4.264850     -4.237061      3.784088
  N      -2.358300     -4.822102      4.256160
  C      -1.240440     -5.216898      3.431738
  C      -1.224733     -6.718015      3.030401
  H      -0.291236     -4.989335      3.949433
  H      -1.254728     -4.597444      2.526226
  H      -0.975213     -7.317390      3.920164
  H      -0.378231     -6.836087      2.326246
  H      -4.592532     -8.182806      4.970340
  H      -3.143370     -7.211429      5.205540
  H      -4.008268     -8.594235      2.614546
  H      -2.627913     -8.990425      3.658746
  H      -4.487336     -5.937745      0.043009
  H      -5.027727     -6.676433      1.552401
  H      -2.100013     -6.300194      0.672433
  H      -3.044149     -7.796809      0.522141
  C      -3.411336     -3.807872      1.257781
  C      -3.044415     -3.555035     -0.084518
  C      -2.345873     -2.391189     -0.350585
  C      -1.983756     -1.522981      0.691559
  C      -2.335669     -1.839552      2.006841
  C      -1.731553     -1.105111      3.149024
  O      -1.408927     -1.689648      4.196187
  C      -1.524727      0.373616      2.969324
  O      -1.844120      1.070466      2.041919
  Br     -0.660122      1.185241      4.585896
  N      -3.070363     -2.953661      2.264365
  C      -6.003289     -6.254838      4.056311
  C      -7.002855     -7.209615      4.258507
  C      -8.326568     -6.801694      4.060734
  C      -8.623811     -5.510230      3.645258
  C      -7.574531     -4.590885      3.464274
  C      -7.860116     -3.257896      2.904638
  O      -8.999842     -2.901399      2.573698
  C      -6.680032     -2.397034      2.773248
  O      -5.522496     -2.662270      3.148517
  Br     -6.997704     -0.647397      2.041220
  N      -6.306765     -4.967180      3.728492
  C      -2.433018     -5.071229      5.582603
  C      -1.460775     -5.567889      6.474719
  C      -1.850077     -5.838359      7.780178
  C      -3.176400     -5.612903      8.183519
  C      -4.067024     -5.087156      7.245615
  C      -5.484131     -4.832172      7.712784
  O      -6.398124     -5.614863      7.576599
  C      -5.519025     -3.635145      8.569247
  O      -6.335006     -0.351588      8.221920
  Br     -7.341618     -2.554856      6.314888
  N      -3.711577     -4.797181      5.993072
  H      -3.321306     -4.250684     -0.873284
  H      -2.059820     -2.152224     -1.373307
  H      -1.393855     -0.632201      0.491629
  H      -6.758604     -8.231835      4.542316
  H      -9.133732     -7.520405      4.210613
  H      -9.637384     -5.179732      3.430230
  H      -0.441748     -5.742335      6.131997
  H      -1.129713     -6.233173      8.497635
  H      -3.510596     -5.818559      9.199880
  N      -3.920759     -2.383221      5.010984
  H      -2.982774     -2.344534      5.420452
  H      -4.627706     -2.165316      5.726762
  H      -3.975942     -1.604317      4.349121
  N      -6.245690     -0.584703      7.096370
  N      -5.166000     -2.809156      9.316537
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.238609963573
  N      -4.116712     -4.827024      1.773924
  C      -4.222264     -6.093339      1.091408
  C      -2.904670     -6.904387      1.141516
  N      -2.449448     -7.271448      2.458973
  C      -3.256342     -8.153013      3.259713
  C      -3.932177     -7.463322      4.462722
  N      -4.668970     -6.288512      4.081553
  Mo     -4.267953     -4.239980      3.773231
  N      -2.356079     -4.827596      4.238012
  C      -1.244137     -5.226363      3.406393
  C      -1.235034     -6.728517      3.015728
  H      -0.290481     -4.994534      3.912421
  H      -1.267391     -4.614081      2.496294
  H      -0.989266     -7.321717      3.909957
  H      -0.389606     -6.856842      2.313247
  H      -4.604578     -8.173890      4.971525
  H      -3.153913     -7.201430      5.195939
  H      -4.029471     -8.592993      2.611379
  H      -2.652220     -8.992540      3.654905
  H      -4.491165     -5.936032      0.031697
  H      -5.039200     -6.673568      1.538944
  H      -2.110461     -6.313306      0.661273
  H      -3.061694     -7.804412      0.511238
  C      -3.398439     -3.817389      1.252387
  C      -3.009133     -3.571707     -0.083703
  C      -2.295743     -2.412657     -0.340104
  C      -1.946512     -1.545089      0.705855
  C      -2.323233     -1.857386      2.016864
  C      -1.732678     -1.127042      3.165444
  O      -1.397138     -1.719331      4.202169
  C      -1.555533      0.361012      3.005930
  O      -1.837081      1.064072      2.067591
  Br     -0.796282      1.176174      4.668054
  N      -3.066916     -2.964777      2.261867
  C      -6.019801     -6.244875      4.054845
  C      -7.022922     -7.196621      4.264561
  C      -8.344821     -6.780611      4.068225
  C      -8.635604     -5.489181      3.646619
  C      -7.583581     -4.575072      3.462059
  C      -7.866669     -3.237558      2.909165
  O      -9.006162     -2.873667      2.589127
  C      -6.679645     -2.388259      2.768558
  O      -5.522210     -2.658771      3.134597
  Br     -6.975143     -0.639157      2.025057
  N      -6.318438     -4.958181      3.724198
  C      -2.412935     -5.062133      5.570600
  C      -1.423738     -5.539377      6.456512
  C      -1.792098     -5.797764      7.769103
  C      -3.112834     -5.576922      8.189608
  C      -4.019117     -5.072639      7.260606
  C      -5.437445     -4.843849      7.735039
  O      -6.333724     -5.641509      7.578142
  C      -5.512074     -3.650437      8.603263
  O      -6.447388     -0.341671      8.216913
  Br     -7.311156     -2.667029      6.296250
  N      -3.686992     -4.786904      5.996433
  H      -3.275647     -4.264747     -0.878386
  H      -1.985346     -2.182775     -1.359291
  H      -1.347431     -0.659487      0.512754
  H      -6.781965     -8.216916      4.556273
  H      -9.154996     -7.494022      4.224402
  H      -9.648086     -5.152283      3.433894
  H      -0.410224     -5.707301      6.097213
  H      -1.059176     -6.177563      8.479711
  H      -3.435803     -5.777156      9.209808
  N      -3.943131     -2.388983      5.017428
  H      -3.005349     -2.374670      5.428050
  H      -4.656277     -2.174516      5.727126
  H      -3.982219     -1.601929      4.364360
  N      -6.341352     -0.571872      7.091575
  N      -5.243119     -2.790659      9.344289
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.239323176531
  N      -4.115155     -4.824886      1.770428
  C      -4.234895     -6.087441      1.084544
  C      -2.923996     -6.910602      1.130063
  N      -2.465915     -7.279483      2.445688
  C      -3.274951     -8.157099      3.248944
  C      -3.938137     -7.464712      4.456083
  N      -4.673197     -6.287933      4.079267
  Mo     -4.268278     -4.245010      3.772747
  N      -2.356007     -4.835352      4.224510
  C      -1.249106     -5.240134      3.388224
  C      -1.247868     -6.743240      3.000032
  H      -0.291608     -5.009978      3.887208
  H      -1.275171     -4.630833      2.476302
  H      -1.006123     -7.336822      3.895458
  H      -0.402708     -6.877936      2.297589
  H      -4.608829     -8.173315      4.969945
  H      -3.154892     -7.204500      5.183773
  H      -4.055284     -8.589196      2.604070
  H      -2.675801     -9.003251      3.638626
  H      -4.504468     -5.925924      0.025668
  H      -5.057047     -6.660357      1.532309
  H      -2.127334     -6.326012      0.645121
  H      -3.090707     -7.809914      0.501480
  C      -3.386303     -3.819456      1.254587
  C      -2.974780     -3.583907     -0.077765
  C      -2.248043     -2.432053     -0.329446
  C      -1.913009     -1.559524      0.717739
  C      -2.312189     -1.861959      2.024697
  C      -1.733149     -1.125355      3.176215
  O      -1.396246     -1.710249      4.215533
  C      -1.563556      0.363838      3.014124
  O      -1.848331      1.056861      2.073297
  Br     -0.803070      1.187034      4.672632
  N      -3.067112     -2.962899      2.265663
  C      -6.025078     -6.245388      4.049117
  C      -7.025275     -7.200609      4.256083
  C      -8.348680     -6.788343      4.053817
  C      -8.640038     -5.496570      3.632697
  C      -7.589289     -4.579776      3.452347
  C      -7.873107     -3.240090      2.902019
  O      -9.009885     -2.877170      2.574654
  C      -6.685504     -2.388446      2.763863
  O      -5.528751     -2.658737      3.135350
  Br     -6.978149     -0.638046      2.026197
  N      -6.323592     -4.959960      3.716808
  C      -2.403405     -5.059119      5.559796
  C      -1.407249     -5.525998      6.443879
  C      -1.764464     -5.756176      7.764837
  C      -3.079752     -5.525223      8.192835
  C      -3.999288     -5.039938      7.263797
  C      -5.414226     -4.816416      7.749666
  O      -6.309135     -5.618140      7.583999
  C      -5.493466     -3.650870      8.651342
  O      -6.533303     -0.377838      8.282861
  Br     -7.295230     -2.671045      6.317628
  N      -3.674204     -4.778809      5.992403
  H      -3.233881     -4.280417     -0.874444
  H      -1.913630     -2.212437     -1.346551
  H      -1.307469     -0.677441      0.529956
  H      -6.782491     -8.219545      4.550982
  H      -9.158516     -7.503036      4.208769
  H      -9.652480     -5.160362      3.418761
  H      -0.396235     -5.699878      6.080462
  H      -1.022556     -6.121074      8.477600
  H      -3.391166     -5.705291      9.221279
  N      -3.955109     -2.390775      5.017451
  H      -3.021197     -2.370616      5.439168
  H      -4.678364     -2.179367      5.720614
  H      -3.990388     -1.604105      4.363365
  N      -6.410150     -0.589969      7.156911
  N      -5.268570     -2.791417      9.407359
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.240215063432
  N      -4.114236     -4.825591      1.761592
  C      -4.249656     -6.084415      1.073774
  C      -2.943027     -6.919070      1.116319
  N      -2.480718     -7.284550      2.430835
  C      -3.291544     -8.158702      3.236693
  C      -3.940003     -7.465456      4.449097
  N      -4.674563     -6.286373      4.081997
  Mo     -4.270836     -4.252754      3.769266
  N      -2.363401     -4.839165      4.212164
  C      -1.259693     -5.249827      3.373275
  C      -1.262251     -6.753235      2.986094
  H      -0.299492     -5.019401      3.865452
  H      -1.288988     -4.643413      2.459920
  H      -1.024812     -7.350142      3.881604
  H      -0.415251     -6.890545      2.284607
  H      -4.606259     -8.174766      4.967466
  H      -3.151970     -7.206811      5.171191
  H      -4.079587     -8.581858      2.595795
  H      -2.698195     -9.012868      3.621041
  H      -4.521699     -5.921229      0.015546
  H      -5.075922     -6.649588      1.524193
  H      -2.145917     -6.340703      0.623475
  H      -3.116747     -7.820639      0.493812
  C      -3.376419     -3.824365      1.252010
  C      -2.942249     -3.595286     -0.073596
  C      -2.209737     -2.444613     -0.315448
  C      -1.888108     -1.570252      0.733017
  C      -2.301531     -1.871243      2.034605
  C      -1.728943     -1.138201      3.195922
  O      -1.403066     -1.725806      4.238197
  C      -1.553079      0.350390      3.037173
  O      -1.817097      1.032852      2.085189
  Br     -0.825469      1.184567      4.705316
  N      -3.068481     -2.965816      2.266843
  C      -6.029128     -6.247282      4.046647
  C      -7.023909     -7.206561      4.254497
  C      -8.350202     -6.799664      4.046983
  C      -8.643342     -5.509277      3.622699
  C      -7.594768     -4.589249      3.444478
  C      -7.877472     -3.247722      2.894953
  O      -9.011407     -2.885225      2.561980
  C      -6.690452     -2.388503      2.762321
  O      -5.530002     -2.656667      3.131502
  Br     -6.987635     -0.637190      2.036155
  N      -6.327755     -4.964654      3.710339
  C      -2.397898     -5.051541      5.548789
  C      -1.393533     -5.508628      6.426952
  C      -1.735395     -5.711629      7.755204
  C      -3.042042     -5.472400      8.194428
  C      -3.977700     -5.004727      7.270045
  C      -5.393460     -4.805867      7.762045
  O      -6.276974     -5.621607      7.582404
  C      -5.490050     -3.666324      8.691112
  O      -6.606246     -0.357509      8.314942
  Br     -7.274109     -2.658197      6.338511
  N      -3.662683     -4.770460      5.993647
  H      -3.194905     -4.291657     -0.872233
  H      -1.863058     -2.223075     -1.325154
  H      -1.284189     -0.684594      0.555575
  H      -6.778398     -8.222856      4.555461
  H      -9.159276     -7.515746      4.202994
  H      -9.655934     -5.177261      3.404133
  H      -0.385575     -5.690327      6.057948
  H      -0.982877     -6.064417      8.463839
  H      -3.337648     -5.638181      9.230113
  N      -3.965453     -2.387857      5.015264
  H      -3.033202     -2.366698      5.441101
  H      -4.690223     -2.178569      5.717670
  H      -3.996368     -1.598508      4.362294
  N      -6.476247     -0.564222      7.189309
  N      -5.318078     -2.806313      9.459648
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.241006047559
  N      -4.115428     -4.824649      1.755055
  C      -4.264449     -6.079676      1.065062
  C      -2.961689     -6.923830      1.103791
  N      -2.494286     -7.287642      2.416185
  C      -3.305873     -8.159390      3.224417
  C      -3.940803     -7.466407      4.443230
  N      -4.675409     -6.284696      4.085594
  Mo     -4.275192     -4.260648      3.766975
  N      -2.373812     -4.844630      4.205733
  C      -1.272817     -5.256462      3.363009
  C      -1.276253     -6.758880      2.973349
  H      -0.310350     -5.025303      3.850189
  H      -1.305936     -4.650940      2.449130
  H      -1.040084     -7.360226      3.866323
  H      -0.428736     -6.894378      2.272045
  H      -4.603356     -8.176979      4.964719
  H      -3.148073     -7.209926      5.161041
  H      -4.101079     -8.574694      2.587420
  H      -2.717073     -9.019649      3.603127
  H      -4.538954     -5.914553      0.007646
  H      -5.093057     -6.638823      1.518063
  H      -2.165492     -6.350839      0.603614
  H      -3.142579     -7.827034      0.486537
  C      -3.372676     -3.825879      1.250848
  C      -2.921618     -3.601729     -0.069291
  C      -2.180931     -2.455272     -0.306130
  C      -1.867361     -1.580770      0.742606
  C      -2.295035     -1.877692      2.041336
  C      -1.721868     -1.152793      3.209145
  O      -1.405605     -1.746680      4.250501
  C      -1.537202      0.335278      3.059657
  O      -1.789507      1.019969      2.107115
  Br     -0.806115      1.151702      4.737446
  N      -3.072841     -2.966210      2.268706
  C      -6.032623     -6.251142      4.041895
  C      -7.021599     -7.213878      4.247930
  C      -8.350382     -6.810878      4.039676
  C      -8.646610     -5.521433      3.614457
  C      -7.600566     -4.598864      3.437735
  C      -7.881398     -3.257335      2.888654
  O      -9.013558     -2.893821      2.552438
  C      -6.695741     -2.389447      2.766812
  O      -5.533153     -2.655237      3.134264
  Br     -7.003317     -0.635828      2.056652
  N      -6.332229     -4.970428      3.702722
  C      -2.392365     -5.046024      5.543406
  C      -1.376829     -5.488003      6.415579
  C      -1.701450     -5.663688      7.752385
  C      -3.001402     -5.420216      8.205279
  C      -3.954372     -4.977797      7.282940
  C      -5.376642     -4.804786      7.765398
  O      -6.248308     -5.627504      7.558293
  C      -5.497598     -3.681578      8.711244
  O      -6.672124     -0.336105      8.335620
  Br     -7.268644     -2.655881      6.351904
  N      -3.650506     -4.770221      6.002113
  H      -3.167933     -4.299965     -0.868091
  H      -1.816417     -2.237568     -1.312465
  H      -1.255950     -0.699181      0.571455
  H      -6.773894     -8.228466      4.552715
  H      -9.157793     -7.528424      4.195591
  H      -9.660537     -5.193559      3.394609
  H      -0.371221     -5.674660      6.041710
  H      -0.936615     -6.000849      8.455387
  H      -3.278284     -5.570058      9.248536
  N      -3.973339     -2.388219      5.018744
  H      -3.044854     -2.366550      5.453011
  H      -4.702444     -2.180029      5.718310
  H      -3.997275     -1.597423      4.367553
  N      -6.538196     -0.524552      7.206784
  N      -5.378831     -2.820111      9.487593
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.241824443194
  N      -4.116617     -4.825547      1.744901
  C      -4.274931     -6.078471      1.053842
  C      -2.976305     -6.931199      1.093011
  N      -2.507956     -7.293252      2.405144
  C      -3.322002     -8.160663      3.216072
  C      -3.944913     -7.466066      4.441012
  N      -4.678076     -6.281242      4.090036
  Mo     -4.278849     -4.268704      3.759508
  N      -2.384045     -4.848884      4.198051
  C      -1.285935     -5.263189      3.352288
  C      -1.290326     -6.765399      2.964233
  H      -0.322057     -5.030461      3.836146
  H      -1.321392     -4.660698      2.436340
  H      -1.054119     -7.368339      3.855723
  H      -0.443127     -6.900172      2.263022
  H      -4.605639     -8.175769      4.965903
  H      -3.146900     -7.211738      5.154381
  H      -4.124686     -8.567635      2.583126
  H      -2.738414     -9.026295      3.590636
  H      -4.549530     -5.912131     -0.003405
  H      -5.105898     -6.632720      1.508275
  H      -2.178838     -6.364409      0.588433
  H      -3.163217     -7.836301      0.480692
  C      -3.368109     -3.829414      1.245392
  C      -2.900690     -3.608657     -0.068664
  C      -2.154164     -2.465086     -0.299824
  C      -1.846901     -1.590446      0.750138
  C      -2.285159     -1.887083      2.045566
  C      -1.714831     -1.170484      3.221472
  O      -1.401851     -1.777366      4.257598
  C      -1.524538      0.316708      3.082496
  O      -1.751886      1.005854      2.124931
  Br     -0.837895      1.125073      4.781573
  N      -3.073084     -2.969810      2.265796
  C      -6.036908     -6.251145      4.037617
  C      -7.023283     -7.212951      4.246314
  C      -8.352816     -6.810707      4.038297
  C      -8.649975     -5.521850      3.611568
  C      -7.604013     -4.599287      3.433148
  C      -7.881613     -3.257731      2.887768
  O      -9.012859     -2.893345      2.546384
  C      -6.695467     -2.387853      2.767427
  O      -5.530971     -2.651974      3.126887
  Br     -7.015746     -0.633761      2.064728
  N      -6.334868     -4.970890      3.695125
  C      -2.385827     -5.037463      5.537425
  C      -1.357655     -5.461810      6.403203
  C      -1.663723     -5.614398      7.747986
  C      -2.957985     -5.368076      8.216513
  C      -3.925986     -4.952743      7.296505
  C      -5.351753     -4.815889      7.770553
  O      -6.205414     -5.648246      7.532937
  C      -5.508995     -3.712093      8.732770
  O      -6.747171     -0.332249      8.361380
  Br     -7.244771     -2.646713      6.354164
  N      -3.637652     -4.768443      6.010493
  H      -3.139155     -4.309729     -0.867447
  H      -1.778607     -2.248597     -1.301250
  H      -1.229386     -0.711626      0.585996
  H      -6.776020     -8.226535      4.555549
  H      -9.159872     -7.527684      4.195711
  H      -9.665076     -5.195686      3.393084
  H      -0.355005     -5.652955      6.023438
  H      -0.887794     -5.937362      8.443269
  H      -3.216567     -5.503735      9.265842
  N      -3.980912     -2.388846      5.017013
  H      -3.056283     -2.365675      5.458455
  H      -4.715214     -2.190272      5.714235
  H      -4.003331     -1.595172      4.369943
  N      -6.611319     -0.494471      7.229106
  N      -5.453663     -2.852080      9.517049
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.242735272099
  N      -4.117740     -4.824869      1.738957
  C      -4.280344     -6.076154      1.045788
  C      -2.986822     -6.936494      1.086137
  N      -2.520389     -7.301919      2.397856
  C      -3.337264     -8.165128      3.210047
  C      -3.950661     -7.469138      4.441060
  N      -4.680703     -6.280890      4.093461
  Mo     -4.280688     -4.277082      3.753911
  N      -2.390481     -4.857511      4.194759
  C      -1.295460     -5.272909      3.344964
  C      -1.301838     -6.774998      2.957693
  H      -0.330816     -5.040454      3.828232
  H      -1.330989     -4.672242      2.427765
  H      -1.063618     -7.378574      3.847610
  H      -0.456711     -6.909535      2.254674
  H      -4.612480     -8.175923      4.968226
  H      -3.147553     -7.218444      5.150160
  H      -4.146983     -8.563349      2.580470
  H      -2.757916     -9.035052      3.580082
  H      -4.552510     -5.906683     -0.011448
  H      -5.113984     -6.627489      1.499010
  H      -2.185385     -6.376155      0.581267
  H      -3.180959     -7.840944      0.474954
  C      -3.365965     -3.829585      1.242532
  C      -2.889177     -3.610899     -0.067933
  C      -2.137438     -2.471319     -0.297591
  C      -1.830282     -1.597226      0.753150
  C      -2.275756     -1.892738      2.046324
  C      -1.707819     -1.179385      3.225221
  O      -1.401034     -1.792918      4.260333
  C      -1.514748      0.306465      3.089918
  O      -1.734085      1.001862      2.133692
  Br     -0.841106      1.106007      4.799549
  N      -3.071620     -2.970192      2.263375
  C      -6.039577     -6.252828      4.032229
  C      -7.026731     -7.211215      4.241754
  C      -8.355462     -6.807746      4.033689
  C      -8.652124     -5.519568      3.606833
  C      -7.604528     -4.598207      3.426130
  C      -7.879327     -3.258734      2.882628
  O      -9.012175     -2.889322      2.546947
  C      -6.693491     -2.387345      2.769232
  O      -5.530186     -2.650086      3.124034
  Br     -7.029157     -0.629981      2.076465
  N      -6.335381     -4.971504      3.686327
  C      -2.377308     -5.034513      5.536642
  C      -1.337284     -5.438795      6.398991
  C      -1.628130     -5.569054      7.751109
  C      -2.920219     -5.321105      8.232777
  C      -3.898915     -4.936635      7.311026
  C      -5.329369     -4.830157      7.769647
  O      -6.172452     -5.659099      7.491656
  C      -5.524493     -3.747392      8.747496
  O      -6.817325     -0.338613      8.402488
  Br     -7.216467     -2.632545      6.342347
  N      -3.624303     -4.773517      6.019680
  H      -3.123788     -4.314713     -0.864301
  H      -1.755924     -2.257759     -1.296309
  H      -1.205731     -0.722687      0.592054
  H      -6.782028     -8.224955      4.552882
  H      -9.162987     -7.523777      4.190771
  H      -9.667786     -5.193764      3.390662
  H      -0.336383     -5.632585      6.016358
  H      -0.842484     -5.875254      8.442352
  H      -3.163980     -5.440287      9.287113
  N      -3.983275     -2.393140      5.015553
  H      -3.063910     -2.363231      5.465607
  H      -4.724975     -2.204689      5.708914
  H      -4.008522     -1.599611      4.369774
  N      -6.678675     -0.459354      7.265818
  N      -5.530362     -2.894408      9.541453
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.243694954741
  N      -4.118819     -4.823297      1.732112
  C      -4.281994     -6.074782      1.038399
  C      -2.993956     -6.941257      1.082536
  N      -2.532656     -7.310790      2.395372
  C      -3.352685     -8.169008      3.208308
  C      -3.959150     -7.470171      4.443427
  N      -4.685313     -6.279275      4.095738
  Mo     -4.280798     -4.282744      3.744817
  N      -2.393166     -4.863789      4.191022
  C      -1.301279     -5.282322      3.338118
  C      -1.311881     -6.784929      2.953960
  H      -0.336113     -5.051627      3.821720
  H      -1.335428     -4.683801      2.419534
  H      -1.071777     -7.386723      3.844114
  H      -0.469664     -6.922287      2.248577
  H      -4.623424     -8.172215      4.973460
  H      -3.151018     -7.222059      5.147779
  H      -4.168423     -8.559260      2.581490
  H      -2.777363     -9.042139      3.575304
  H      -4.549651     -5.902806     -0.019417
  H      -5.118649     -6.623957      1.489147
  H      -2.186277     -6.388100      0.580282
  H      -3.194813     -7.844194      0.470957
  C      -3.362357     -3.830015      1.236204
  C      -2.879299     -3.614705     -0.072579
  C      -2.120709     -2.480261     -0.302710
  C      -1.809408     -1.607326      0.748824
  C      -2.261663     -1.899699      2.040819
  C      -1.697527     -1.188052      3.221336
  O      -1.392935     -1.808733      4.253702
  C      -1.506145      0.295803      3.089505
  O      -1.710348      0.998162      2.133505
  Br     -0.872157      1.094187      4.816024
  N      -3.065074     -2.971029      2.255533
  C      -6.042860     -6.249608      4.028400
  C      -7.035136     -7.201074      4.242333
  C      -8.361682     -6.792737      4.034470
  C      -8.654218     -5.505285      3.606067
  C      -7.602525     -4.587659      3.420181
  C      -7.875837     -3.248566      2.881862
  O      -9.010150     -2.876310      2.548694
  C      -6.688241     -2.382545      2.764064
  O      -5.526207     -2.645304      3.111390
  Br     -7.033912     -0.621515      2.075416
  N      -6.333938     -4.966203      3.678057
  C      -2.368797     -5.027977      5.536191
  C      -1.316694     -5.409063      6.396093
  C      -1.592146     -5.518477      7.753985
  C      -2.883848     -5.273576      8.246476
  C      -3.872484     -4.923594      7.323372
  C      -5.304807     -4.855540      7.774520
  O      -6.136165     -5.682109      7.458887
  C      -5.542357     -3.801315      8.772457
  O      -6.908229     -0.389031      8.458363
  Br     -7.185934     -2.613391      6.336661
  N      -3.614073     -4.774604      6.025420
  H      -3.111273     -4.322003     -0.866087
  H      -1.733658     -2.273262     -1.300931
  H      -1.176698     -0.738651      0.588277
  H      -6.795480     -8.215263      4.556109
  H      -9.171749     -7.505205      4.194233
  H      -9.669516     -5.175897      3.394356
  H      -0.317524     -5.603517      6.009840
  H      -0.797573     -5.805721      8.442916
  H      -3.116629     -5.378577      9.304507
  N      -3.982686     -2.397840      5.007269
  H      -3.069082     -2.360725      5.465950
  H      -4.734993     -2.228222      5.695222
  H      -4.013571     -1.604521      4.362715
  N      -6.763256     -0.458643      7.319076
  N      -5.610687     -2.963310      9.579300
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.244638451839
  N      -4.117751     -4.820744      1.731568
  C      -4.280794     -6.071674      1.035739
  C      -2.997763     -6.943193      1.081069
  N      -2.540896     -7.319564      2.394136
  C      -3.363187     -8.175567      3.205734
  C      -3.966032     -7.476201      4.443570
  N      -4.689417     -6.283858      4.095842
  Mo     -4.279142     -4.289951      3.741338
  N      -2.390850     -4.874852      4.191653
  C      -1.301153     -5.294334      3.335890
  C      -1.317026     -6.796658      2.950695
  H      -0.335392     -5.067999      3.820254
  H      -1.333612     -4.694246      2.418366
  H      -1.076060     -7.398192      3.840818
  H      -0.477573     -6.936952      2.242501
  H      -4.632347     -8.174990      4.975045
  H      -3.154600     -7.230178      5.144296
  H      -4.182504     -8.559555      2.579666
  H      -2.790569     -9.051554      3.569295
  H      -4.543995     -5.895798     -0.022418
  H      -5.120767     -6.619533      1.482525
  H      -2.183892     -6.395845      0.582350
  H      -3.205166     -7.842807      0.466417
  C      -3.358073     -3.828562      1.235215
  C      -2.874181     -3.617887     -0.074513
  C      -2.111464     -2.486701     -0.306964
  C      -1.796455     -1.613386      0.744693
  C      -2.251025     -1.902210      2.036078
  C      -1.690975     -1.183100      3.213213
  O      -1.386026     -1.796888      4.249924
  C      -1.501488      0.299431      3.070730
  O      -1.714427      0.999958      2.115376
  Br     -0.858872      1.111368      4.789819
  N      -3.058620     -2.969073      2.251980
  C      -6.045208     -6.251809      4.023381
  C      -7.042963     -7.198855      4.236428
  C      -8.367622     -6.786189      4.026765
  C      -8.655244     -5.498326      3.599921
  C      -7.599834     -4.583380      3.412251
  C      -7.874266     -3.243845      2.876938
  O      -9.009741     -2.869146      2.550031
  C      -6.686205     -2.379910      2.761698
  O      -5.526141     -2.644017      3.107440
  Br     -7.032118     -0.613818      2.077955
  N      -6.332419     -4.966317      3.670242
  C      -2.362130     -5.029529      5.540067
  C      -1.302902     -5.390004      6.401852
  C      -1.570822     -5.478989      7.762555
  C      -2.863754     -5.236880      8.258321
  C      -3.857502     -4.917890      7.332344
  C      -5.291725     -4.871698      7.775273
  O      -6.122223     -5.683625      7.419114
  C      -5.558985     -3.847358      8.795251
  O      -6.968621     -0.419260      8.538676
  Br     -7.148806     -2.579533      6.324373
  N      -3.608543     -4.782008      6.028838
  H      -3.107004     -4.327718     -0.865353
  H      -1.726138     -2.283981     -1.305282
  H      -1.162401     -0.745943      0.582004
  H      -6.807417     -8.214058      4.549889
  H      -9.180241     -7.496386      4.186209
  H      -9.669115     -5.164331      3.390178
  H      -0.304106     -5.584261      6.015260
  H      -0.770957     -5.747236      8.454001
  H      -3.092970     -5.327078      9.318761
  N      -3.978820     -2.408038      5.001877
  H      -3.068450     -2.363477      5.465139
  H      -4.738206     -2.251468      5.686419
  H      -4.016358     -1.616569      4.355880
  N      -6.818786     -0.436244      7.398931
  N      -5.675698     -3.029566      9.617500
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.245626123349
  N      -4.116004     -4.817674      1.729226
  C      -4.279732     -6.068994      1.033127
  C      -3.000519     -6.944489      1.080489
  N      -2.547753     -7.324527      2.394604
  C      -3.372013     -8.179198      3.204539
  C      -3.973166     -7.479300      4.442664
  N      -4.695046     -6.287114      4.094434
  Mo     -4.276567     -4.294753      3.735409
  N      -2.386678     -4.882587      4.191293
  C      -1.298028     -5.304250      3.335299
  C      -1.320608     -6.806261      2.948740
  H      -0.331375     -5.083846      3.819867
  H      -1.328567     -4.701303      2.419619
  H      -1.081160     -7.407793      3.839753
  H      -0.483032     -6.951156      2.238728
  H      -4.640034     -8.176137      4.975820
  H      -3.159777     -7.233055      5.140411
  H      -4.192662     -8.559487      2.577975
  H      -2.801906     -9.057593      3.566419
  H      -4.539145     -5.891266     -0.025677
  H      -5.122990     -6.614631      1.476693
  H      -2.181483     -6.402428      0.584293
  H      -3.212194     -7.841907      0.464077
  C      -3.352073     -3.828275      1.230269
  C      -2.870149     -3.624040     -0.081649
  C      -2.100326     -2.497080     -0.316519
  C      -1.779288     -1.624516      0.734350
  C      -2.236697     -1.907079      2.026319
  C      -1.678203     -1.183440      3.200818
  O      -1.373577     -1.790219      4.240779
  C      -1.491475      0.297858      3.051937
  O      -1.704768      0.995551      2.095806
  Br     -0.852822      1.122062      4.768365
  N      -3.049122     -2.968532      2.243871
  C      -6.049387     -6.250021      4.019911
  C      -7.053058     -7.192416      4.233808
  C      -8.376166     -6.773925      4.023367
  C      -8.656839     -5.485347      3.596655
  C      -7.597173     -4.574669      3.406104
  C      -7.873455     -3.233050      2.872537
  O      -9.009198     -2.857030      2.551776
  C      -6.683947     -2.372360      2.753714
  O      -5.523229     -2.639633      3.095825
  Br     -7.021263     -0.600874      2.075013
  N      -6.331265     -4.963238      3.663729
  C      -2.359073     -5.025329      5.542293
  C      -1.292671     -5.361621      6.405853
  C      -1.551835     -5.427694      7.768031
  C      -2.845873     -5.193430      8.263493
  C      -3.848221     -4.909371      7.336786
  C      -5.282206     -4.895803      7.783382
  O      -6.108168     -5.700004      7.394587
  C      -5.575362     -3.910347      8.833183
  O      -7.047779     -0.475373      8.619775
  Br     -7.129652     -2.543873      6.346471
  N      -3.609602     -4.783948      6.027730
  H      -3.105859     -4.334916     -0.870964
  H      -1.714206     -2.300782     -1.317023
  H      -1.142247     -0.760084      0.567925
  H      -6.821308     -8.208184      4.547944
  H      -9.192071     -7.480524      4.184930
  H      -9.668415     -5.144338      3.387998
  H      -0.294552     -5.553440      6.016203
  H      -0.746027     -5.672511      8.462760
  H      -3.074205     -5.270208      9.325847
  N      -3.971862     -2.418283      4.990233
  H      -3.063199     -2.372264      5.456669
  H      -4.739458     -2.278412      5.671139
  H      -4.013927     -1.626430      4.344895
  N      -6.890154     -0.441595      7.482088
  N      -5.734686     -3.121253      9.676213
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.246585602064
  N      -4.113726     -4.814883      1.730889
  C      -4.278151     -6.065858      1.033689
  C      -2.999350     -6.942116      1.079972
  N      -2.546687     -7.324677      2.393629
  C      -3.370485     -8.182885      3.200411
  C      -3.973503     -7.486661      4.438377
  N      -4.697468     -6.296192      4.092068
  Mo     -4.275478     -4.301909      3.734563
  N      -2.382258     -4.891343      4.195479
  C      -1.292224     -5.310201      3.340786
  C      -1.318165     -6.810567      2.947555
  H      -0.325114     -5.095799      3.826292
  H      -1.321470     -4.700736      2.429189
  H      -1.080749     -7.415051      3.837646
  H      -0.480903     -6.955862      2.236796
  H      -4.638219     -8.186220      4.970905
  H      -3.160773     -7.238823      5.136094
  H      -4.189179     -8.563293      2.571380
  H      -2.800115     -9.062296      3.560274
  H      -4.536461     -5.887251     -0.025333
  H      -5.122815     -6.610858      1.475062
  H      -2.179372     -6.401015      0.584119
  H      -3.211927     -7.838137      0.462063
  C      -3.349003     -3.826148      1.229638
  C      -2.874690     -3.626554     -0.085933
  C      -2.101800     -2.500778     -0.323294
  C      -1.775727     -1.629065      0.726158
  C      -2.231269     -1.906919      2.019916
  C      -1.670903     -1.178503      3.190513
  O      -1.366641     -1.773663      4.235704
  C      -1.479787      0.301727      3.030065
  O      -1.710829      0.993000      2.074549
  Br     -0.797753      1.136635      4.724908
  N      -3.044685     -2.966275      2.241058
  C      -6.051356     -6.256782      4.015653
  C      -7.056469     -7.199990      4.224820
  C      -8.379746     -6.779905      4.013546
  C      -8.657087     -5.489405      3.590521
  C      -7.596486     -4.579506      3.401704
  C      -7.877335     -3.235583      2.868018
  O      -9.012162     -2.864318      2.544785
  C      -6.688801     -2.372934      2.748568
  O      -5.526675     -2.642445      3.091763
  Br     -7.012974     -0.601019      2.068436
  N      -6.331313     -4.969870      3.659441
  C      -2.362345     -5.027501      5.547124
  C      -1.295188     -5.347005      6.416575
  C      -1.555648     -5.396258      7.777484
  C      -2.851861     -5.168616      8.265378
  C      -3.857107     -4.907736      7.336444
  C      -5.291270     -4.905295      7.782102
  O      -6.122187     -5.689558      7.359274
  C      -5.592650     -3.953961      8.859882
  O      -7.062302     -0.472354      8.725278
  Br     -7.085115     -2.472124      6.346701
  N      -3.617690     -4.792391      6.025138
  H      -3.115118     -4.336681     -0.875104
  H      -1.719324     -2.306234     -1.326462
  H      -1.139724     -0.764774      0.555181
  H      -6.824428     -8.216277      4.536728
  H      -9.196371     -7.486346      4.173750
  H      -9.666936     -5.143722      3.380586
  H      -0.296000     -5.535487      6.027736
  H      -0.749065     -5.623230      8.477643
  H      -3.085492     -5.234092      9.327851
  N      -3.967824     -2.432063      4.981965
  H      -3.056552     -2.384363      5.443949
  H      -4.735030     -2.299501      5.665510
  H      -4.016098     -1.639926      4.336652
  N      -6.905126     -0.391194      7.589916
  N      -5.772000     -3.192418      9.723310
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.247463141348
  N      -4.109890     -4.814794      1.726706
  C      -4.278476     -6.065318      1.029787
  C      -3.000573     -6.944453      1.077331
  N      -2.548437     -7.325533      2.391102
  C      -3.373471     -8.185597      3.195816
  C      -3.976705     -7.491183      4.433511
  N      -4.701160     -6.301491      4.088285
  Mo     -4.274040     -4.308667      3.729846
  N      -2.381311     -4.899142      4.195350
  C      -1.289660     -5.317941      3.343828
  C      -1.319140     -6.817336      2.946652
  H      -0.322108     -5.108131      3.830127
  H      -1.316316     -4.704882      2.434322
  H      -1.085583     -7.424686      3.835992
  H      -0.481059     -6.963880      2.236912
  H      -4.639339     -8.193116      4.965609
  H      -3.165102     -7.242117      5.132181
  H      -4.190595     -8.565797      2.564636
  H      -2.804314     -9.066575      3.555042
  H      -4.536180     -5.887600     -0.029614
  H      -5.125200     -6.607225      1.470562
  H      -2.180736     -6.404394      0.580104
  H      -3.212889     -7.841355      0.460922
  C      -3.342785     -3.827575      1.224676
  C      -2.871695     -3.631451     -0.092075
  C      -2.094612     -2.507447     -0.328702
  C      -1.766492     -1.635625      0.719551
  C      -2.222102     -1.910318      2.014034
  C      -1.661905     -1.180586      3.185725
  O      -1.360815     -1.770017      4.234622
  C      -1.465621      0.299752      3.019736
  O      -1.704176      0.984528      2.061702
  Br     -0.759011      1.138736      4.701161
  N      -3.038488     -2.967585      2.235879
  C      -6.055758     -6.259014      4.011412
  C      -7.060497     -7.202054      4.218213
  C      -8.383983     -6.780521      4.007096
  C      -8.658947     -5.488444      3.585588
  C      -7.597171     -4.580549      3.397561
  C      -7.877668     -3.235850      2.861552
  O      -9.012220     -2.863776      2.541630
  C      -6.689212     -2.371438      2.740400
  O      -5.525111     -2.643379      3.082137
  Br     -7.006635     -0.600748      2.061720
  N      -6.332782     -4.972878      3.654492
  C      -2.366003     -5.024579      5.546760
  C      -1.295373     -5.324230      6.418865
  C      -1.551706     -5.351116      7.780495
  C      -2.848258     -5.127909      8.264237
  C      -3.861634     -4.894307      7.334608
  C      -5.293751     -4.916798      7.784514
  O      -6.121465     -5.689940      7.333601
  C      -5.599523     -4.009020      8.898042
  O      -7.109672     -0.481540      8.809948
  Br     -7.058980     -2.411231      6.390435
  N      -3.623463     -4.795587      6.022014
  H      -3.116229     -4.338894     -0.882475
  H      -1.714558     -2.311693     -1.332269
  H      -1.130512     -0.771364      0.547305
  H      -6.828150     -8.218429      4.529816
  H      -9.201010     -7.486336      4.166762
  H      -9.667533     -5.139415      3.373877
  H      -0.296265     -5.509449      6.027848
  H      -0.741395     -5.557262      8.482489
  H      -3.081541     -5.178762      9.327717
  N      -3.964344     -2.442027      4.969356
  H      -3.051285     -2.397719      5.429421
  H      -4.734464     -2.316687      5.653374
  H      -4.015627     -1.646910      4.328035
  N      -6.948712     -0.357622      7.679020
  N      -5.805110     -3.283758      9.786116
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.248283414947
  N      -4.106413     -4.815755      1.721757
  C      -4.277006     -6.066243      1.025851
  C      -2.997539     -6.944742      1.074711
  N      -2.544876     -7.322300      2.388494
  C      -3.368964     -8.186802      3.190901
  C      -3.975264     -7.495859      4.428208
  N      -4.701830     -6.307653      4.083134
  Mo     -4.273502     -4.314526      3.725476
  N      -2.380832     -4.903641      4.195647
  C      -1.286089     -5.320014      3.348507
  C      -1.316016     -6.818355      2.946845
  H      -0.319113     -5.113005      3.837430
  H      -1.309442     -4.703722      2.440746
  H      -1.085271     -7.428540      3.834760
  H      -0.476476     -6.963624      2.238848
  H      -4.635151     -8.201966      4.958585
  H      -3.166290     -7.245093      5.129996
  H      -4.182665     -8.569904      2.557085
  H      -2.798014     -9.066834      3.549869
  H      -4.535441     -5.891034     -0.033826
  H      -5.123763     -6.606974      1.467341
  H      -2.180705     -6.401842      0.575824
  H      -3.206070     -7.843668      0.460133
  C      -3.340353     -3.827859      1.219253
  C      -2.876448     -3.630761     -0.099350
  C      -2.097097     -2.507820     -0.335374
  C      -1.764404     -1.638039      0.711895
  C      -2.217642     -1.911833      2.008099
  C      -1.652205     -1.188271      3.181302
  O      -1.358626     -1.779103      4.230740
  C      -1.444895      0.291459      3.015805
  O      -1.700092      0.975370      2.061040
  Br     -0.691944      1.118048      4.679462
  N      -3.035268     -2.968803      2.231069
  C      -6.057519     -6.263620      4.009005
  C      -7.059461     -7.208326      4.213439
  C      -8.383616     -6.787795      4.005079
  C      -8.660148     -5.494455      3.585904
  C      -7.599346     -4.586507      3.398942
  C      -7.880085     -3.243215      2.859369
  O      -9.015502     -2.873092      2.538783
  C      -6.692882     -2.377255      2.731036
  O      -5.527253     -2.649467      3.072205
  Br     -7.009431     -0.613955      2.042516
  N      -6.334356     -4.978469      3.653535
  C      -2.372867     -5.021584      5.545886
  C      -1.302949     -5.307294      6.424025
  C      -1.562507     -5.319018      7.785418
  C      -2.861714     -5.098799      8.261236
  C      -3.877599     -4.882535      7.327811
  C      -5.308229     -4.917200      7.777279
  O      -6.138329     -5.670513      7.298841
  C      -5.608898     -4.053200      8.927192
  O      -7.130199     -0.473106      8.907713
  Br     -7.005965     -2.328184      6.414098
  N      -3.632155     -4.799612      6.016066
  H      -3.126157     -4.333941     -0.892102
  H      -1.718673     -2.309583     -1.340519
  H      -1.125666     -0.776066      0.538446
  H      -6.824746     -8.224639      4.523599
  H      -9.199242     -7.494754      4.163838
  H      -9.668752     -5.145090      3.373465
  H      -0.302377     -5.488383      6.034365
  H      -0.752493     -5.510272      8.490530
  H      -3.097811     -5.137472      9.324331
  N      -3.965058     -2.448694      4.953566
  H      -3.048625     -2.405674      5.407784
  H      -4.734549     -2.326429      5.640133
  H      -4.022402     -1.650757      4.316190
  N      -6.967202     -0.306124      7.782740
  N      -5.826064     -3.365255      9.841025
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.249034685807
  N      -4.100971     -4.820188      1.714361
  C      -4.272563     -6.070305      1.018821
  C      -2.991969     -6.948025      1.070186
  N      -2.541557     -7.322675      2.384945
  C      -3.365672     -8.190817      3.184457
  C      -3.975166     -7.502482      4.421615
  N      -4.701623     -6.314439      4.075600
  Mo     -4.270244     -4.321799      3.720142
  N      -2.380131     -4.910359      4.195078
  C      -1.282237     -5.325737      3.352303
  C      -1.312817     -6.823287      2.946699
  H      -0.316668     -5.121142      3.845452
  H      -1.300609     -4.707678      2.445458
  H      -1.084719     -7.435898      3.833319
  H      -0.471683     -6.967471      2.240569
  H      -4.634590     -8.210889      4.949671
  H      -3.168740     -7.251871      5.126762
  H      -4.176808     -8.575373      2.548244
  H      -2.793190     -9.069977      3.543163
  H      -4.530625     -5.896530     -0.041091
  H      -5.119547     -6.610561      1.460573
  H      -2.176856     -6.401586      0.571880
  H      -3.196239     -7.848454      0.456167
  C      -3.337428     -3.830327      1.212098
  C      -2.880097     -3.628291     -0.107970
  C      -2.102309     -2.504543     -0.343238
  C      -1.766350     -1.636250      0.704493
  C      -2.213900     -1.914229      2.002016
  C      -1.643466     -1.195809      3.176714
  O      -1.350995     -1.790843      4.224638
  C      -1.425435      0.284518      3.011544
  O      -1.704822      0.971134      2.064992
  Br     -0.611615      1.093567      4.649344
  N      -3.030812     -2.972405      2.225329
  C      -6.057951     -6.267792      4.006601
  C      -7.058578     -7.213163      4.209324
  C      -8.382637     -6.792260      4.005563
  C      -8.661002     -5.497216      3.591043
  C      -7.600432     -4.589405      3.404591
  C      -7.879091     -3.246976      2.866215
  O      -9.016186     -2.874160      2.550193
  C      -6.691318     -2.383292      2.726770
  O      -5.525227     -2.656339      3.063372
  Br     -7.013710     -0.626513      2.028833
  N      -6.334347     -4.982275      3.654613
  C      -2.378232     -5.018800      5.545660
  C      -1.310071     -5.287956      6.432324
  C      -1.574593     -5.281004      7.793981
  C      -2.877404     -5.060327      8.261705
  C      -3.892897     -4.864793      7.320903
  C      -5.324669     -4.917169      7.762008
  O      -6.154536     -5.649303      7.252740
  C      -5.626527     -4.100916      8.947772
  O      -7.152943     -0.468665      8.991947
  Br     -6.975192     -2.262946      6.455228
  N      -3.639241     -4.802703      6.009820
  H      -3.134834     -4.326365     -0.903265
  H      -1.730632     -2.299824     -1.348479
  H      -1.128295     -0.773537      0.531281
  H      -6.822863     -8.230132      4.516774
  H      -9.197744     -7.499857      4.162961
  H      -9.670251     -5.147897      3.381606
  H      -0.307157     -5.465925      6.047046
  H      -0.765452     -5.456162      8.503804
  H      -3.116048     -5.084066      9.324596
  N      -3.960842     -2.454689      4.938037
  H      -3.042537     -2.416484      5.388690
  H      -4.731779     -2.335548      5.625138
  H      -4.021168     -1.652964      4.306241
  N      -6.984116     -0.259108      7.875012
  N      -5.853580     -3.452482      9.888049
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.248145638569
  N      -4.098879     -4.816518      1.712653
  C      -4.267270     -6.068496      1.022175
  C      -2.988022     -6.946686      1.078606
  N      -2.543893     -7.320232      2.396364
  C      -3.366898     -8.191107      3.192515
  C      -3.980300     -7.504273      4.427725
  N      -4.704373     -6.318457      4.076629
  Mo     -4.267996     -4.318923      3.720231
  N      -2.380729     -4.902250      4.198104
  C      -1.280209     -5.323145      3.360490
  C      -1.314252     -6.822473      2.956551
  H      -0.318365     -5.119885      3.861238
  H      -1.291794     -4.705282      2.453535
  H      -1.085964     -7.434012      3.844719
  H      -0.474004     -6.969023      2.248605
  H      -4.641317     -8.210474      4.955966
  H      -3.175040     -7.253834      5.133353
  H      -4.175669     -8.575346      2.553673
  H      -2.792486     -9.070013      3.550225
  H      -4.522134     -5.898819     -0.039339
  H      -5.115805     -6.607171      1.463504
  H      -2.169035     -6.402321      0.583603
  H      -3.192601     -7.846540      0.463877
  C      -3.335401     -3.825650      1.204891
  C      -2.885217     -3.633674     -0.120937
  C      -2.104020     -2.514046     -0.364566
  C      -1.762493     -1.640630      0.681813
  C      -2.204154     -1.908888      1.983217
  C      -1.619182     -1.187509      3.148283
  O      -1.312725     -1.784747      4.195229
  C      -1.387959      0.290501      2.972845
  O      -1.709943      0.961728      2.017910
  Br     -0.458392      1.117922      4.591965
  N      -3.023323     -2.965714      2.211910
  C      -6.057462     -6.266989      4.010522
  C      -7.063992     -7.208783      4.215656
  C      -8.384859     -6.784091      4.011304
  C      -8.658920     -5.489419      3.597622
  C      -7.596816     -4.581002      3.410394
  C      -7.879262     -3.238500      2.876859
  O      -9.016614     -2.866351      2.567762
  C      -6.694373     -2.378530      2.719740
  O      -5.526116     -2.645743      3.052801
  Br     -7.021825     -0.621222      2.018858
  N      -6.332243     -4.978175      3.660038
  C      -2.386819     -5.003906      5.551106
  C      -1.322467     -5.265933      6.441418
  C      -1.599121     -5.235573      7.798906
  C      -2.909328     -5.015618      8.255300
  C      -3.922405     -4.849694      7.306343
  C      -5.340373     -4.929129      7.736423
  O      -6.150465     -5.631995      7.199425
  C      -5.666281     -4.199616      8.974378
  O      -7.213243     -0.593378      9.101269
  Br     -6.890547     -2.265398      6.483038
  N      -3.655155     -4.796583      5.996775
  H      -3.145015     -4.336552     -0.913686
  H      -1.731497     -2.318240     -1.375025
  H      -1.120166     -0.781374      0.502953
  H      -6.832171     -8.227729      4.520926
  H      -9.201675     -7.491144      4.169497
  H      -9.665584     -5.134818      3.392294
  H      -0.317093     -5.446145      6.065101
  H      -0.792549     -5.390152      8.520126
  H      -3.156867     -5.022504      9.317663
  N      -3.942579     -2.445344      4.907836
  H      -3.025638     -2.404439      5.352209
  H      -4.711024     -2.340019      5.593749
  H      -4.014253     -1.648193      4.272541
  N      -7.016245     -0.314432      8.007124
  N      -5.915650     -3.607337      9.946226
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.249188329799
  N      -4.096267     -4.819731      1.712355
  C      -4.260850     -6.070320      1.018030
  C      -2.978468     -6.942677      1.073863
  N      -2.535938     -7.317415      2.391291
  C      -3.357555     -8.192230      3.184223
  C      -3.973530     -7.509573      4.421526
  N      -4.698818     -6.322192      4.071648
  Mo     -4.266011     -4.325481      3.720589
  N      -2.379585     -4.908605      4.200056
  C      -1.276239     -5.322705      3.365137
  C      -1.307092     -6.820026      2.955570
  H      -0.316161     -5.121200      3.870539
  H      -1.284690     -4.702216      2.459944
  H      -1.079137     -7.433449      3.841744
  H      -0.465235     -6.962388      2.249670
  H      -4.635038     -8.217860      4.946409
  H      -3.169049     -7.260550      5.129836
  H      -4.166708     -8.575416      2.544900
  H      -2.780359     -9.069769      3.539167
  H      -4.516130     -5.898656     -0.042807
  H      -5.106359     -6.613318      1.458635
  H      -2.162314     -6.392258      0.582623
  H      -3.178101     -7.841430      0.456342
  C      -3.340966     -3.824843      1.207762
  C      -2.898583     -3.621912     -0.118395
  C      -2.124440     -2.500759     -0.361836
  C      -1.774340     -1.634034      0.685509
  C      -2.209546     -1.909804      1.986261
  C      -1.607225     -1.200893      3.144949
  O      -1.308398     -1.802455      4.187249
  C      -1.346086      0.268847      2.964061
  O      -1.677415      0.967591      2.060266
  Br     -0.363701      1.031081      4.488466
  N      -3.025287     -2.967461      2.216193
  C      -6.052011     -6.272499      4.011808
  C      -7.054187     -7.217693      4.213199
  C      -8.376798     -6.797067      4.015924
  C      -8.658177     -5.502600      3.609747
  C      -7.599609     -4.591144      3.422413
  C      -7.883768     -3.252383      2.886840
  O      -9.022775     -2.878218      2.583770
  C      -6.699413     -2.390115      2.730853
  O      -5.533211     -2.659494      3.058130
  Br     -7.041019     -0.640884      2.012445
  N      -6.331408     -4.983308      3.665985
  C      -2.390747     -5.005249      5.553374
  C      -1.333334     -5.269331      6.447986
  C      -1.621415     -5.231331      7.799699
  C      -2.932178     -4.996742      8.249486
  C      -3.936501     -4.828395      7.298291
  C      -5.348602     -4.903716      7.721717
  O      -6.172782     -5.573667      7.139792
  C      -5.666362     -4.221207      8.990727
  O      -7.274348     -0.568992      9.137276
  Br     -6.853842     -2.167752      6.501596
  N      -3.658383     -4.797631      5.992185
  H      -3.166154     -4.320033     -0.910251
  H      -1.763031     -2.297335     -1.370688
  H      -1.131052     -0.776389      0.507387
  H      -6.818423     -8.235986      4.514291
  H      -9.191288     -7.506121      4.170687
  H      -9.668296     -5.154386      3.407855
  H      -0.326079     -5.451282      6.082691
  H      -0.824394     -5.390657      8.522405
  H      -3.181287     -4.996596      9.308469
  N      -3.938541     -2.443324      4.896254
  H      -3.024110     -2.394148      5.345816
  H      -4.699748     -2.319455      5.574391
  H      -4.006428     -1.653694      4.253127
  N      -7.057927     -0.259348      8.052852
  N      -5.923288     -3.687756      9.992726
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.244301223887
  N      -4.100530     -4.826138      1.698857
  C      -4.275476     -6.076731      1.001951
  C      -2.993142     -6.950728      1.053108
  N      -2.541407     -7.319104      2.369143
  C      -3.360425     -8.191039      3.170836
  C      -3.966687     -7.501158      4.411529
  N      -4.695184     -6.310607      4.065280
  Mo     -4.268531     -4.327985      3.706087
  N      -2.382935     -4.912919      4.185408
  C      -1.283667     -5.324469      3.343477
  C      -1.311771     -6.818997      2.933034
  H      -0.318741     -5.122256      3.838821
  H      -1.298468     -4.706698      2.436386
  H      -1.082135     -7.433360      3.816244
  H      -0.470548     -6.957424      2.229019
  H      -4.625229     -8.211082      4.940182
  H      -3.159007     -7.249188      5.117868
  H      -4.176355     -8.575404      2.539717
  H      -2.785046     -9.066955      3.526528
  H      -4.535332     -5.904610     -0.057327
  H      -5.118860     -6.618461      1.448119
  H      -2.183720     -6.398918      0.553104
  H      -3.194087     -7.853587      0.441321
  C      -3.340611     -3.837433      1.200962
  C      -2.887713     -3.622029     -0.117796
  C      -2.107049     -2.502695     -0.351463
  C      -1.754152     -1.648175      0.697469
  C      -2.203665     -1.932895      1.993481
  C      -1.617407     -1.238169      3.172412
  O      -1.355570     -1.849360      4.217015
  C      -1.353934      0.237778      3.018047
  O      -1.633453      0.965858      2.075889
  Br     -0.464145      0.960811      4.654747
  N      -3.026087     -2.984453      2.216729
  C      -6.053711     -6.267395      4.010797
  C      -7.047359     -7.219677      4.218061
  C      -8.375904     -6.803648      4.027107
  C      -8.663547     -5.506423      3.615536
  C      -7.606938     -4.596478      3.420375
  C      -7.882839     -3.259761      2.870855
  O      -9.021570     -2.888306      2.545809
  C      -6.691890     -2.394243      2.720645
  O      -5.530479     -2.669612      3.044863
  Br     -7.031185     -0.655075      1.984372
  N      -6.334224     -4.981529      3.660543
  C      -2.377229     -5.002747      5.538698
  C      -1.306177     -5.259790      6.431874
  C      -1.567987     -5.213546      7.800851
  C      -2.871109     -4.984278      8.267139
  C      -3.894641     -4.818951      7.319392
  C      -5.343472     -4.901156      7.744222
  O      -6.221385     -5.589681      7.136912
  C      -5.655911     -4.178393      9.014974
  O      -7.309234     -0.513840      9.137837
  Br     -6.905955     -2.123689      6.490219
  N      -3.634589     -4.792790      6.005709
  H      -3.152460     -4.315049     -0.912664
  H      -1.738746     -2.292784     -1.353326
  H      -1.103759     -0.795783      0.528478
  H      -6.807163     -8.235793      4.523730
  H      -9.189594     -7.512387      4.186975
  H      -9.679670     -5.165914      3.413194
  H      -0.300853     -5.441611      6.055936
  H      -0.757914     -5.370637      8.514956
  H      -3.095029     -4.988567      9.333006
  N      -3.956465     -2.445721      4.904989
  H      -3.040696     -2.387071      5.364715
  H      -4.731603     -2.314991      5.583542
  H      -4.020326     -1.650559      4.264348
  N      -7.116276     -0.207128      8.032587
  N      -5.937578     -3.616457     10.009589
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.248001487469
  N      -4.096238     -4.832003      1.700020
  C      -4.260727     -6.082265      1.002815
  C      -2.970845     -6.945425      1.057271
  N      -2.524385     -7.313343      2.376005
  C      -3.343256     -8.193524      3.168791
  C      -3.962284     -7.511478      4.404851
  N      -4.693743     -6.325247      4.057245
  Mo     -4.268033     -4.331166      3.710745
  N      -2.382573     -4.911101      4.196252
  C      -1.274784     -5.320352      3.365152
  C      -1.299362     -6.813872      2.946341
  H      -0.314672     -5.120889      3.870182
  H      -1.283306     -4.695222      2.462870
  H      -1.074302     -7.430942      3.829751
  H      -0.453483     -6.949063      2.246043
  H      -4.620324     -8.225515      4.928646
  H      -3.160547     -7.257294      5.116472
  H      -4.149730     -8.583167      2.529386
  H      -2.763998     -9.067635      3.526353
  H      -4.519609     -5.911070     -0.057145
  H      -5.101818     -6.630235      1.445718
  H      -2.162844     -6.384356      0.564224
  H      -3.158876     -7.847890      0.441160
  C      -3.344720     -3.836794      1.198986
  C      -2.905330     -3.616001     -0.125876
  C      -2.134336     -2.489096     -0.361786
  C      -1.782860     -1.633332      0.688902
  C      -2.216893     -1.923999      1.989324
  C      -1.619589     -1.225781      3.162709
  O      -1.344373     -1.831708      4.208464
  C      -1.353663      0.250260      3.002144
  O      -1.686038      0.964635      2.083634
  Br     -0.369299      0.990015      4.587082
  N      -3.031310     -2.983369      2.214757
  C      -6.050972     -6.277863      4.007422
  C      -7.045780     -7.232374      4.207172
  C      -8.373205     -6.815448      4.019529
  C      -8.660353     -5.516640      3.617506
  C      -7.605393     -4.604555      3.427925
  C      -7.887648     -3.266477      2.883700
  O      -9.030013     -2.894045      2.576373
  C      -6.699103     -2.403159      2.723271
  O      -5.533293     -2.677579      3.046428
  Br     -7.028988     -0.662301      1.989884
  N      -6.333042     -4.990716      3.667676
  C      -2.403901     -5.001624      5.548557
  C      -1.349503     -5.264266      6.453183
  C      -1.633691     -5.216944      7.814155
  C      -2.943100     -4.980996      8.258546
  C      -3.952629     -4.810437      7.302261
  C      -5.394016     -4.879668      7.731022
  O      -6.250867     -5.552109      7.162349
  C      -5.676191     -4.175565      8.975720
  O      -7.150361     -0.502829      9.134109
  Br     -6.849053     -2.112918      6.521893
  N      -3.673635     -4.789782      5.988800
  H      -3.172636     -4.304355     -0.925126
  H      -1.779047     -2.271268     -1.368480
  H      -1.143133     -0.773111      0.515398
  H      -6.803442     -8.250424      4.505485
  H      -9.186264     -7.526301      4.174802
  H      -9.674207     -5.173778      3.417520
  H      -0.340555     -5.446792      6.084572
  H      -0.837170     -5.375116      8.540475
  H      -3.189921     -4.979645      9.320986
  N      -3.950039     -2.455098      4.902092
  H      -3.031241     -2.416718      5.353173
  H      -4.717706     -2.323950      5.589358
  H      -4.006848     -1.656486      4.266944
  N      -6.962803     -0.217920      8.061100
  N      -5.878639     -3.652560      9.969762
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.240285229946
  N      -4.095274     -4.821058      1.708437
  C      -4.264918     -6.072828      1.018889
  C      -2.983260     -6.949983      1.077106
  N      -2.543653     -7.318737      2.396940
  C      -3.370351     -8.187171      3.191018
  C      -3.985990     -7.499872      4.421922
  N      -4.706696     -6.313876      4.069104
  Mo     -4.268697     -4.317242      3.713381
  N      -2.384591     -4.903581      4.197142
  C      -1.278849     -5.322292      3.366231
  C      -1.314232     -6.823253      2.960085
  H      -0.319595     -5.121017      3.872488
  H      -1.285626     -4.703722      2.460321
  H      -1.092275     -7.435856      3.850378
  H      -0.469808     -6.973293      2.255596
  H      -4.651694     -8.202786      4.946228
  H      -3.184935     -7.251773      5.130466
  H      -4.178830     -8.569659      2.551328
  H      -2.797638     -9.067674      3.552000
  H      -4.519196     -5.902936     -0.042668
  H      -5.113084     -6.610982      1.462782
  H      -2.163302     -6.404000      0.583722
  H      -3.184804     -7.851362      0.463597
  C      -3.332041     -3.828180      1.201768
  C      -2.884104     -3.633485     -0.125319
  C      -2.099912     -2.517082     -0.372724
  C      -1.752570     -1.647052      0.676382
  C      -2.191649     -1.914698      1.977497
  C      -1.585083     -1.196089      3.128681
  O      -1.296964     -1.777958      4.189533
  C      -1.316709      0.269984      2.929629
  O      -1.648902      0.950364      2.029818
  Br     -0.346859      1.067807      4.470363
  N      -3.016061     -2.970155      2.210491
  C      -6.060102     -6.258999      4.013410
  C      -7.066050     -7.198262      4.219819
  C      -8.386586     -6.770538      4.029896
  C      -8.663615     -5.477699      3.620115
  C      -7.604351     -4.571066      3.423381
  C      -7.888247     -3.233531      2.878382
  O      -9.025125     -2.854435      2.573539
  C      -6.699912     -2.384088      2.709211
  O      -5.529795     -2.654688      3.038770
  Br     -7.030333     -0.633878      1.979834
  N      -6.336946     -4.970100      3.666535
  C      -2.394234     -4.988382      5.550373
  C      -1.331147     -5.240982      6.443646
  C      -1.613695     -5.187259      7.793899
  C      -2.924501     -4.954684      8.241475
  C      -3.930238     -4.795546      7.293064
  C      -5.329956     -4.895205      7.719176
  O      -6.103087     -5.561439      7.161928
  C      -5.653413     -4.263463      8.987582
  O      -7.355865     -0.771813      9.201874
  Br     -6.854580     -2.231099      6.501112
  N      -3.663474     -4.775270      5.984677
  H      -3.154724     -4.332622     -0.918084
  H      -1.730219     -2.321267     -1.386179
  H      -1.103805     -0.792151      0.495918
  H      -6.834191     -8.217155      4.523512
  H      -9.203083     -7.475013      4.192005
  H      -9.671484     -5.126524      3.421490
  H      -0.323254     -5.424445      6.075759
  H      -0.812098     -5.338492      8.519974
  H      -3.174513     -4.951237      9.300855
  N      -3.940656     -2.444128      4.900038
  H      -3.027968     -2.400271      5.357305
  H      -4.724420     -2.352949      5.579608
  H      -3.998773     -1.645674      4.264437
  N      -7.118692     -0.402349      8.104454
  N      -5.935248     -3.751839     10.017627
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.250510539645
  N      -4.094690     -4.828437      1.699478
  C      -4.260505     -6.079941      1.005958
  C      -2.974809     -6.949381      1.063955
  N      -2.532707     -7.316392      2.384160
  C      -3.353204     -8.191384      3.179192
  C      -3.970641     -7.505792      4.413502
  N      -4.698570     -6.320092      4.061842
  Mo     -4.266474     -4.325910      3.710103
  N      -2.382996     -4.906731      4.190916
  C      -1.276476     -5.320454      3.359489
  C      -1.304817     -6.817461      2.949162
  H      -0.317625     -5.117803      3.865716
  H      -1.284181     -4.700291      2.454018
  H      -1.078523     -7.431238      3.835702
  H      -0.461001     -6.959087      2.245558
  H      -4.631128     -8.214564      4.939234
  H      -3.168349     -7.252351      5.122854
  H      -4.161505     -8.578254      2.541219
  H      -2.775777     -9.067262      3.537837
  H      -4.516835     -5.910081     -0.054973
  H      -5.104791     -6.623489      1.449411
  H      -2.160736     -6.395670      0.571680
  H      -3.168596     -7.851539      0.449170
  C      -3.339020     -3.834531      1.196650
  C      -2.893519     -3.624884     -0.127540
  C      -2.117474     -2.503110     -0.366857
  C      -1.768277     -1.641334      0.684160
  C      -2.203880     -1.923744      1.983354
  C      -1.596636     -1.221096      3.146095
  O      -1.311604     -1.821842      4.193089
  C      -1.323005      0.251123      2.969423
  O      -1.661465      0.958157      2.057619
  Br     -0.327965      1.009426      4.522866
  N      -3.022935     -2.979838      2.209119
  C      -6.053762     -6.270474      4.012859
  C      -7.053020     -7.219080      4.219012
  C      -8.377633     -6.798025      4.033610
  C      -8.661843     -5.501597      3.629887
  C      -7.605247     -4.590987      3.433631
  C      -7.888982     -3.252473      2.894007
  O      -9.027667     -2.875717      2.599820
  C      -6.700979     -2.394529      2.724254
  O      -5.532834     -2.664818      3.044029
  Br     -7.037733     -0.648005      1.999884
  N      -6.335103     -4.981942      3.670656
  C      -2.394668     -4.993007      5.545635
  C      -1.335816     -5.251217      6.446121
  C      -1.622063     -5.199697      7.799871
  C      -2.931724     -4.961000      8.245619
  C      -3.939251     -4.798311      7.292042
  C      -5.365909     -4.883648      7.707790
  O      -6.200992     -5.546104      7.104829
  C      -5.690770     -4.235989      8.996237
  O      -7.298569     -0.616946      9.186331
  Br     -6.836897     -2.136980      6.521529
  N      -3.662563     -4.782936      5.983113
  H      -3.162470     -4.317941     -0.923164
  H      -1.753655     -2.295930     -1.374672
  H      -1.123633     -0.784004      0.510771
  H      -6.814912     -8.237507      4.518764
  H      -9.191746     -7.506581      4.194393
  H      -9.674107     -5.155449      3.434584
  H      -0.328105     -5.437843      6.081207
  H      -0.824867     -5.356177      8.526270
  H      -3.178323     -4.957091      9.305597
  N      -3.940077     -2.441499      4.891919
  H      -3.024609     -2.401633      5.340535
  H      -4.707764     -2.323524      5.576735
  H      -4.000384     -1.644946      4.253892
  N      -7.075607     -0.279757      8.110939
  N      -5.961539     -3.731396     10.021332
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.249367835449
  N      -4.095898     -4.827602      1.702460
  C      -4.251490     -6.081682      1.010904
  C      -2.961405     -6.942616      1.072230
  N      -2.521931     -7.310916      2.393024
  C      -3.341669     -8.190109      3.183704
  C      -3.968741     -7.504983      4.413304
  N      -4.695501     -6.319939      4.054676
  Mo     -4.271872     -4.320962      3.708293
  N      -2.391275     -4.905084      4.205696
  C      -1.277296     -5.312112      3.381029
  C      -1.298379     -6.807500      2.964168
  H      -0.323204     -5.111952      3.897105
  H      -1.277950     -4.686865      2.479305
  H      -1.072734     -7.422323      3.849746
  H      -0.452030     -6.943103      2.263571
  H      -4.633705     -8.213991      4.933278
  H      -3.171955     -7.251379      5.128508
  H      -4.144881     -8.581812      2.542459
  H      -2.761500     -9.061021      3.546826
  H      -4.504518     -5.914563     -0.050869
  H      -5.092488     -6.630313      1.453194
  H      -2.149112     -6.383689      0.583942
  H      -3.149768     -7.844444      0.455397
  C      -3.347105     -3.830506      1.197158
  C      -2.918649     -3.615998     -0.133333
  C      -2.146376     -2.494034     -0.382453
  C      -1.784361     -1.635855      0.666779
  C      -2.212484     -1.916826      1.971688
  C      -1.599699     -1.212357      3.129987
  O      -1.330803     -1.803925      4.188405
  C      -1.288354      0.248905      2.934494
  O      -1.644942      0.977200      2.034236
  Br     -0.184476      0.950594      4.446566
  N      -3.026644     -2.975455      2.208664
  C      -6.050956     -6.273467      4.004805
  C      -7.049318     -7.224471      4.203183
  C      -8.375578     -6.804219      4.020003
  C      -8.663039     -5.506085      3.619140
  C      -7.607884     -4.594485      3.426777
  C      -7.892753     -3.257443      2.883325
  O      -9.035329     -2.886105      2.565691
  C      -6.703734     -2.403984      2.708954
  O      -5.539857     -2.676630      3.039136
  Br     -7.038331     -0.663438      1.966924
  N      -6.335060     -4.983954      3.664780
  C      -2.413978     -4.993767      5.556905
  C      -1.357914     -5.248991      6.461974
  C      -1.647570     -5.195164      7.816670
  C      -2.962172     -4.961278      8.256259
  C      -3.963990     -4.801238      7.298690
  C      -5.392898     -4.872231      7.707344
  O      -6.249117     -5.498301      7.094656
  C      -5.681956     -4.237750      8.993253
  O      -7.240018     -0.685292      9.258534
  Br     -6.795656     -2.090290      6.551454
  N      -3.686129     -4.787630      5.988746
  H      -3.195405     -4.310216     -0.926108
  H      -1.796466     -2.285022     -1.394810
  H      -1.139212     -0.780792      0.484557
  H      -6.810531     -8.244435      4.498246
  H      -9.188924     -7.514109      4.175795
  H      -9.677702     -5.162044      3.424509
  H      -0.345784     -5.430362      6.103323
  H      -0.851045     -5.344988      8.548222
  H      -3.210682     -4.952571      9.316978
  N      -3.940641     -2.445037      4.886345
  H      -3.028289     -2.394166      5.351322
  H      -4.722708     -2.322107      5.564117
  H      -3.995671     -1.655533      4.242329
  N      -7.036816     -0.296368      8.176978
  N      -5.910226     -3.808859     10.029885
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.250578730433
  N      -4.094598     -4.833873      1.687858
  C      -4.255339     -6.086591      0.994930
  C      -2.966421     -6.951674      1.058571
  N      -2.528396     -7.315417      2.381175
  C      -3.348495     -8.194240      3.173324
  C      -3.970339     -7.507593      4.404897
  N      -4.700345     -6.324693      4.046379
  Mo     -4.272282     -4.328279      3.698657
  N      -2.391073     -4.908386      4.187462
  C      -1.277931     -5.321612      3.364525
  C      -1.303061     -6.817393      2.950655
  H      -0.322521     -5.121201      3.877949
  H      -1.278470     -4.698649      2.460852
  H      -1.080304     -7.431746      3.837175
  H      -0.456671     -6.957355      2.250650
  H      -4.630745     -8.217866      4.930754
  H      -3.170262     -7.248909      5.116638
  H      -4.154034     -8.584708      2.533030
  H      -2.769591     -9.068159      3.534080
  H      -4.508575     -5.918534     -0.066972
  H      -5.099511     -6.632067      1.436084
  H      -2.153313     -6.393425      0.569628
  H      -3.152681     -7.855556      0.443608
  C      -3.340795     -3.838291      1.186375
  C      -2.898652     -3.620937     -0.139663
  C      -2.120059     -2.497886     -0.375775
  C      -1.764509     -1.644114      0.676923
  C      -2.204432     -1.929969      1.978475
  C      -1.594908     -1.239586      3.150061
  O      -1.325738     -1.846594      4.197761
  C      -1.291664      0.226182      2.981151
  O      -1.646917      0.952751      2.093465
  Br     -0.221041      0.931498      4.509881
  N      -3.027050     -2.985395      2.201948
  C      -6.056942     -6.275167      4.002508
  C      -7.053701     -7.226706      4.205947
  C      -8.380739     -6.807506      4.023681
  C      -8.668235     -5.509388      3.623508
  C      -7.613078     -4.598097      3.430236
  C      -7.899645     -3.259691      2.890030
  O      -9.044974     -2.885187      2.590105
  C      -6.709537     -2.406689      2.704319
  O      -5.541290     -2.678963      3.025180
  Br     -7.041641     -0.665892      1.967854
  N      -6.340514     -4.987236      3.664408
  C      -2.413733     -4.980551      5.541996
  C      -1.353914     -5.224829      6.449102
  C      -1.633223     -5.134793      7.813202
  C      -2.944514     -4.891073      8.253968
  C      -3.962206     -4.763760      7.289640
  C      -5.396101     -4.862740      7.714235
  O      -6.235990     -5.497305      7.107769
  C      -5.700969     -4.270131      9.023192
  O      -7.261254     -0.678219      9.285750
  Br     -6.754199     -2.114423      6.579212
  N      -3.686719     -4.774367      5.972364
  H      -3.170596     -4.307860     -0.939842
  H      -1.761827     -2.283169     -1.383011
  H      -1.117433     -0.788027      0.503797
  H      -6.812441     -8.246072      4.500932
  H      -9.193771     -7.517848      4.181377
  H      -9.682467     -5.164551      3.429271
  H      -0.345396     -5.413664      6.081534
  H      -0.832268     -5.265689      8.548140
  H      -3.187675     -4.858322      9.321838
  N      -3.947664     -2.444397      4.869858
  H      -3.026870     -2.405176      5.321268
  H      -4.718294     -2.328357      5.558728
  H      -4.010225     -1.645214      4.233860
  N      -7.047104     -0.299354      8.234517
  N      -5.958664     -3.799356     10.050049
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.249744096865
  N      -4.087769     -4.833210      1.695809
  C      -4.244123     -6.088391      1.007004
  C      -2.952303     -6.947629      1.070268
  N      -2.513648     -7.308235      2.393044
  C      -3.331002     -8.189563      3.185148
  C      -3.962887     -7.506786      4.413077
  N      -4.693684     -6.325189      4.052927
  Mo     -4.261766     -4.325983      3.706860
  N      -2.381271     -4.903997      4.197123
  C      -1.265573     -5.310421      3.376103
  C      -1.287853     -6.806438      2.960298
  H      -0.312396     -5.108308      3.893356
  H      -1.265513     -4.685752      2.473306
  H      -1.059301     -7.421980      3.845094
  H      -0.442825     -6.942178      2.257010
  H      -4.623215     -8.218409      4.934439
  H      -3.168584     -7.248309      5.129228
  H      -4.131243     -8.584756      2.542891
  H      -2.747719     -9.059564      3.548499
  H      -4.500358     -5.925581     -0.054957
  H      -5.084529     -6.635859      1.452341
  H      -2.141799     -6.386529      0.581020
  H      -3.135404     -7.851910      0.455488
  C      -3.342803     -3.835112      1.188657
  C      -2.918584     -3.620139     -0.138934
  C      -2.154511     -2.493990     -0.382696
  C      -1.792975     -1.635021      0.666637
  C      -2.202923     -1.924332      1.966778
  C      -1.568610     -1.227823      3.115609
  O      -1.288404     -1.821473      4.166759
  C      -1.262641      0.238994      2.921562
  O      -1.651002      0.954721      2.036553
  Br     -0.144880      0.972967      4.402152
  N      -3.015347     -2.983260      2.198713
  C      -6.048136     -6.273245      4.017020
  C      -7.046039     -7.224069      4.223369
  C      -8.370793     -6.802229      4.053598
  C      -8.658433     -5.502957      3.662066
  C      -7.603794     -4.591775      3.456310
  C      -7.890542     -3.254024      2.915634
  O      -9.028366     -2.869922      2.657174
  C      -6.704053     -2.398443      2.727172
  O      -5.533497     -2.668520      3.037978
  Br     -7.044858     -0.658844      1.987498
  N      -6.332493     -4.983404      3.681738
  C      -2.409864     -4.984840      5.551370
  C      -1.365302     -5.243587      6.464813
  C      -1.678575     -5.192180      7.801760
  C      -2.993233     -4.943054      8.223818
  C      -3.981749     -4.773536      7.267260
  C      -5.408837     -4.864162      7.660722
  O      -6.244286     -5.476662      7.010585
  C      -5.742603     -4.308134      8.994341
  O      -7.335549     -0.673147      9.283769
  Br     -6.763871     -2.025994      6.560978
  N      -3.682783     -4.779154      5.967780
  H      -3.200544     -4.309360     -0.933123
  H      -1.806126     -2.281484     -1.394372
  H      -1.152932     -0.776394      0.489265
  H      -6.805635     -8.245008      4.511288
  H      -9.183305     -7.512611      4.216237
  H      -9.671483     -5.156480      3.477156
  H      -0.354976     -5.437493      6.116354
  H      -0.901106     -5.361925      8.533085
  H      -3.259893     -4.945365      9.267855
  N      -3.918869     -2.436034      4.866031
  H      -3.003101     -2.401652      5.306463
  H      -4.677151     -2.306812      5.554001
  H      -3.977293     -1.644517      4.222527
  N      -7.085532     -0.269091      8.238679
  N      -6.023489     -3.904482     10.067665
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.251512674993
  N      -4.093024     -4.836773      1.689542
  C      -4.246956     -6.091811      0.998959
  C      -2.953948     -6.949650      1.063912
  N      -2.516478     -7.310940      2.387167
  C      -3.334838     -8.191696      3.178392
  C      -3.966174     -7.506266      4.405265
  N      -4.696660     -6.324615      4.042868
  Mo     -4.269785     -4.325964      3.699575
  N      -2.390535     -4.905359      4.193196
  C      -1.273142     -5.312828      3.373839
  C      -1.292668     -6.808066      2.957099
  H      -0.320745     -5.110859      3.892134
  H      -1.271642     -4.688041      2.471534
  H      -1.065814     -7.423566      3.842005
  H      -0.446355     -6.942696      2.255831
  H      -4.627925     -8.217080      4.926896
  H      -3.171510     -7.246375      5.121181
  H      -4.135636     -8.587045      2.536230
  H      -2.752893     -9.061427      3.543567
  H      -4.500970     -5.927271     -0.063147
  H      -5.087596     -6.641023      1.441937
  H      -2.143003     -6.387492      0.576466
  H      -3.135182     -7.854068      0.448573
  C      -3.344874     -3.839164      1.185468
  C      -2.912298     -3.619602     -0.141946
  C      -2.142292     -2.493845     -0.382938
  C      -1.783300     -1.638854      0.669214
  C      -2.207429     -1.929101      1.971521
  C      -1.582240     -1.238187      3.131724
  O      -1.309703     -1.838179      4.181437
  C      -1.273383      0.227345      2.951699
  O      -1.647728      0.957578      2.074728
  Br     -0.166235      0.932177      4.452191
  N      -3.023520     -2.987619      2.199861
  C      -6.052664     -6.275543      4.005248
  C      -7.049092     -7.227786      4.209153
  C      -8.375939     -6.807341      4.036564
  C      -8.665271     -5.507437      3.644398
  C      -7.610834     -4.596199      3.445004
  C      -7.897325     -3.256564      2.908212
  O      -9.040452     -2.876821      2.626498
  C      -6.707549     -2.404987      2.717823
  O      -5.538325     -2.678287      3.030708
  Br     -7.043397     -0.666061      1.974330
  N      -6.338090     -4.986414      3.671827
  C      -2.417865     -4.984133      5.546635
  C      -1.365781     -5.233302      6.459874
  C      -1.660212     -5.161783      7.813364
  C      -2.973857     -4.919150      8.243656
  C      -3.976764     -4.772123      7.279190
  C      -5.410783     -4.857245      7.682928
  O      -6.252756     -5.478608      7.052064
  C      -5.725251     -4.272995      8.997123
  O      -7.267671     -0.679971      9.297944
  Br     -6.764817     -2.065278      6.575958
  N      -3.691354     -4.777478      5.970337
  H      -3.189334     -4.307239     -0.939124
  H      -1.790407     -2.278851     -1.393077
  H      -1.139823     -0.781283      0.493389
  H      -6.807688     -8.249113      4.495663
  H      -9.188251     -7.518108      4.195912
  H      -9.680165     -5.162682      3.457311
  H      -0.354991     -5.422978      6.103990
  H      -0.867947     -5.306647      8.550688
  H      -3.226310     -4.899307      9.304183
  N      -3.934165     -2.440887      4.869837
  H      -3.011725     -2.401895      5.310025
  H      -4.695867     -2.323283      5.565803
  H      -3.999512     -1.642227      4.232708
  N      -7.045485     -0.284201      8.239986
  N      -5.982340     -3.847468     10.050920
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.251627499385
  N      -4.089680     -4.838837      1.685131
  C      -4.239232     -6.094845      0.995710
  C      -2.944767     -6.949907      1.064728
  N      -2.511404     -7.310615      2.389660
  C      -3.330263     -8.193707      3.177777
  C      -3.966214     -7.508589      4.402655
  N      -4.696844     -6.328458      4.035589
  Mo     -4.269955     -4.327722      3.694870
  N      -2.392339     -4.907322      4.195434
  C      -1.270336     -5.313772      3.382089
  C      -1.288772     -6.808632      2.962489
  H      -0.320918     -5.113926      3.906920
  H      -1.262967     -4.686472      2.481388
  H      -1.063692     -7.424785      3.847419
  H      -0.441017     -6.942328      2.262688
  H      -4.628949     -8.219482      4.923442
  H      -3.173594     -7.246758      5.120686
  H      -4.128694     -8.590368      2.532914
  H      -2.747208     -9.062554      3.543815
  H      -4.490643     -5.931773     -0.067266
  H      -5.080065     -6.645172      1.436883
  H      -2.133242     -6.385503      0.580594
  H      -3.122255     -7.854484      0.448223
  C      -3.342754     -3.840392      1.180342
  C      -2.915009     -3.620203     -0.149880
  C      -2.146299     -2.494057     -0.393164
  C      -1.784579     -1.639447      0.659291
  C      -2.206644     -1.928791      1.963872
  C      -1.578890     -1.235824      3.122745
  O      -1.308076     -1.831267      4.176488
  C      -1.251168      0.224379      2.930693
  O      -1.643935      0.959788      2.059915
  Br     -0.074651      0.908409      4.390032
  N      -3.020950     -2.988441      2.194404
  C      -6.052478     -6.277641      4.001676
  C      -7.049027     -7.230367      4.203899
  C      -8.375932     -6.809238      4.035970
  C      -8.665999     -5.508124      3.648765
  C      -7.612016     -4.596274      3.449173
  C      -7.901079     -3.256812      2.913883
  O      -9.046926     -2.876305      2.637349
  C      -6.711370     -2.409771      2.709051
  O      -5.541580     -2.683897      3.020120
  Br     -7.046887     -0.674119      1.958927
  N      -6.338317     -4.987359      3.671420
  C      -2.429347     -4.977481      5.549047
  C      -1.381208     -5.216304      6.469549
  C      -1.683682     -5.132606      7.819377
  C      -3.000425     -4.883640      8.240849
  C      -3.999020     -4.748498      7.272645
  C      -5.430971     -4.841055      7.675519
  O      -6.275833     -5.431444      7.025731
  C      -5.742621     -4.315207      9.015094
  O      -7.266212     -0.746006      9.381913
  Br     -6.689551     -2.031885      6.616655
  N      -3.707315     -4.773334      5.962592
  H      -3.195517     -4.306969     -0.947506
  H      -1.799506     -2.277933     -1.404748
  H      -1.142238     -0.781253      0.481491
  H      -6.806843     -8.253216      4.485355
  H      -9.187990     -7.520645      4.194248
  H      -9.681142     -5.162338      3.465975
  H      -0.368733     -5.408831      6.119044
  H      -0.897629     -5.273638      8.560253
  H      -3.260076     -4.855700      9.297658
  N      -3.930404     -2.441938      4.852019
  H      -3.006045     -2.400835      5.289852
  H      -4.688970     -2.324194      5.550703
  H      -3.999909     -1.646237      4.214349
  N      -7.042458     -0.305989      8.348521
  N      -6.005278     -3.931094     10.078037
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.251956016926
  N      -4.091478     -4.845788      1.679979
  C      -4.234063     -6.103648      0.991384
  C      -2.935107     -6.952500      1.061738
  N      -2.501422     -7.310575      2.387415
  C      -3.319358     -8.193594      3.176670
  C      -3.959897     -7.506482      4.398218
  N      -4.693024     -6.328678      4.026759
  Mo     -4.271713     -4.325615      3.689069
  N      -2.394367     -4.904696      4.192162
  C      -1.268975     -5.308688      3.381345
  C      -1.281234     -6.803228      2.960961
  H      -0.321331     -5.105650      3.908416
  H      -1.261136     -4.681254      2.480710
  H      -1.053498     -7.419420      3.845140
  H      -0.432997     -6.932893      2.260975
  H      -4.622727     -8.217456      4.919274
  H      -3.169145     -7.240532      5.117167
  H      -4.115551     -8.594975      2.531800
  H      -2.734505     -9.059376      3.547027
  H      -4.485896     -5.941984     -0.071624
  H      -5.072421     -6.658049      1.432706
  H      -2.125187     -6.384369      0.578676
  H      -3.107305     -7.858442      0.445204
  C      -3.345888     -3.846511      1.176076
  C      -2.919286     -3.618617     -0.152366
  C      -2.157259     -2.487004     -0.392603
  C      -1.796230     -1.635680      0.661851
  C      -2.212288     -1.934403      1.965931
  C      -1.580642     -1.247282      3.126095
  O      -1.305614     -1.846755      4.175242
  C      -1.259247      0.215161      2.943403
  O      -1.646481      0.957275      2.079741
  Br     -0.108174      0.898633      4.421397
  N      -3.023316     -2.997133      2.193331
  C      -6.049413     -6.279994      3.999233
  C      -7.044254     -7.233653      4.204853
  C      -8.372509     -6.813102      4.042932
  C      -8.665697     -5.511157      3.658800
  C      -7.612785     -4.599350      3.455749
  C      -7.902935     -3.257596      2.924382
  O      -9.050203     -2.873642      2.659028
  C      -6.711556     -2.414591      2.711966
  O      -5.539571     -2.690531      3.016929
  Br     -7.046324     -0.677383      1.966164
  N      -6.338191     -4.990129      3.672516
  C      -2.433831     -4.980095      5.544949
  C      -1.388570     -5.216126      6.472554
  C      -1.695211     -5.149975      7.820895
  C      -3.013887     -4.910392      8.237099
  C      -4.006643     -4.759832      7.266586
  C      -5.446636     -4.837295      7.664955
  O      -6.291386     -5.436268      7.023252
  C      -5.759404     -4.288352      8.993514
  O      -7.206473     -0.679522      9.371920
  Br     -6.713658     -2.018928      6.613680
  N      -3.712580     -4.771781      5.958627
  H      -3.196167     -4.304589     -0.952167
  H      -1.813616     -2.265276     -1.403861
  H      -1.158095     -0.773830      0.486182
  H      -6.800222     -8.257625      4.481298
  H      -9.183331     -7.525152      4.203809
  H      -9.682491     -5.166733      3.480244
  H      -0.374468     -5.407317      6.125736
  H      -0.912647     -5.301519      8.563085
  H      -3.277931     -4.897706      9.290524
  N      -3.931575     -2.439649      4.855320
  H      -2.995820     -2.396912      5.272648
  H      -4.674910     -2.328938      5.572906
  H      -4.016420     -1.637109      4.224503
  N      -6.992123     -0.264534      8.327305
  N      -6.008237     -3.893244     10.055645
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.252349370863
  N      -4.090702     -4.856678      1.672281
  C      -4.221550     -6.116096      0.984302
  C      -2.916052     -6.954521      1.057996
  N      -2.484763     -7.311329      2.385040
  C      -3.301955     -8.196760      3.171532
  C      -3.953248     -7.510136      4.386730
  N      -4.688749     -6.335723      4.009037
  Mo     -4.273936     -4.327477      3.682815
  N      -2.401086     -4.906862      4.193911
  C      -1.267314     -5.305213      3.390918
  C      -1.269659     -6.797683      2.963613
  H      -0.325678     -5.100111      3.927113
  H      -1.254470     -4.673924      2.493379
  H      -1.039306     -7.417297      3.845198
  H      -0.419250     -6.918444      2.264462
  H      -4.617183     -8.221563      4.904597
  H      -3.168581     -7.240159      5.109748
  H      -4.091815     -8.603997      2.523223
  H      -2.714446     -9.058446      3.547736
  H      -4.472197     -5.956648     -0.079370
  H      -5.056198     -6.677118      1.424207
  H      -2.108388     -6.379548      0.579631
  H      -3.078977     -7.860291      0.439065
  C      -3.351154     -3.853274      1.169947
  C      -2.931213     -3.615356     -0.156420
  C      -2.181729     -2.475766     -0.394818
  C      -1.820838     -1.628400      0.662110
  C      -2.222073     -1.939659      1.965271
  C      -1.572678     -1.259852      3.117121
  O      -1.291664     -1.856985      4.165734
  C      -1.246041      0.203320      2.933680
  O      -1.664855      0.957143      2.101452
  Br     -0.028227      0.868023      4.368540
  N      -3.026722     -3.007591      2.190499
  C      -6.045401     -6.290042      3.990243
  C      -7.037774     -7.247150      4.194133
  C      -8.367349     -6.826339      4.045631
  C      -8.665099     -5.521259      3.675710
  C      -7.614968     -4.607165      3.470641
  C      -7.908281     -3.259802      2.952437
  O      -9.055452     -2.868507      2.711630
  C      -6.715861     -2.421988      2.727573
  O      -5.540131     -2.700819      3.019275
  Br     -7.051288     -0.683147      1.983209
  N      -6.339155     -4.998917      3.674753
  C      -2.448903     -4.984205      5.545832
  C      -1.413024     -5.220255      6.481073
  C      -1.727210     -5.139986      7.830947
  C      -3.048033     -4.895987      8.238977
  C      -4.034364     -4.756239      7.255232
  C      -5.481591     -4.814249      7.624833
  O      -6.325662     -5.391611      6.954362
  C      -5.807634     -4.285279      8.957131
  O      -7.137378     -0.659394      9.418696
  Br     -6.680722     -1.951514      6.631369
  N      -3.730715     -4.773918      5.950103
  H      -3.206458     -4.300213     -0.957637
  H      -1.844415     -2.246677     -1.406721
  H      -1.189431     -0.761613      0.488030
  H      -6.791255     -8.274035      4.456960
  H      -9.176081     -7.540777      4.206223
  H      -9.683734     -5.177334      3.508697
  H      -0.396235     -5.415727      6.144915
  H      -0.945681     -5.278683      8.585765
  H      -3.314368     -4.863876      9.299739
  N      -3.922360     -2.439784      4.854912
  H      -2.982040     -2.404391      5.255326
  H      -4.649393     -2.325785      5.587172
  H      -4.011165     -1.637940      4.228126
  N      -6.922580     -0.228180      8.374123
  N      -6.062647     -3.942826     10.043333
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.252790786153
  N      -4.089265     -4.865537      1.663745
  C      -4.209606     -6.127866      0.978886
  C      -2.898709     -6.957447      1.056944
  N      -2.469744     -7.311626      2.385603
  C      -3.286901     -8.198213      3.170930
  C      -3.946766     -7.509674      4.380353
  N      -4.684114     -6.338568      3.994396
  Mo     -4.274967     -4.325501      3.673078
  N      -2.404080     -4.905557      4.193695
  C      -1.263410     -5.300588      3.398465
  C      -1.258824     -6.792519      2.968452
  H      -0.326244     -5.093924      3.942468
  H      -1.245329     -4.667347      2.502079
  H      -1.027962     -7.412496      3.849625
  H      -0.405983     -6.908375      2.271481
  H      -4.612064     -8.220655      4.897450
  H      -3.166257     -7.235074      5.106616
  H      -4.071947     -8.611433      2.520163
  H      -2.696952     -9.055831      3.552500
  H      -4.458721     -5.972167     -0.085682
  H      -5.041410     -6.693540      1.418215
  H      -2.093085     -6.376832      0.581807
  H      -3.053729     -7.864287      0.437073
  C      -3.350974     -3.861125      1.161621
  C      -2.934286     -3.616582     -0.166155
  C      -2.189028     -2.473497     -0.405843
  C      -1.829174     -1.627948      0.653272
  C      -2.228789     -1.943283      1.959821
  C      -1.575807     -1.263818      3.110304
  O      -1.291641     -1.858008      4.159826
  C      -1.240959      0.197197      2.920915
  O      -1.674291      0.959368      2.101480
  Br      0.018655      0.846002      4.327075
  N      -3.026636     -3.016793      2.184813
  C      -6.040837     -6.293384      3.985249
  C      -7.031759     -7.251842      4.191142
  C      -8.362187     -6.830465      4.054092
  C      -8.663412     -5.523580      3.692245
  C      -7.615146     -4.608776      3.483119
  C      -7.911402     -3.259594      2.969865
  O      -9.061910     -2.865162      2.740339
  C      -6.718349     -2.429114      2.726538
  O      -5.540268     -2.711393      3.009023
  Br     -7.053466     -0.692933      1.976175
  N      -6.337862     -5.001503      3.676208
  C      -2.463166     -4.980698      5.544621
  C      -1.435831     -5.212562      6.489281
  C      -1.763408     -5.136541      7.833976
  C      -3.088194     -4.890942      8.230146
  C      -4.063797     -4.745763      7.240825
  C      -5.514395     -4.792281      7.603192
  O      -6.360696     -5.346397      6.918302
  C      -5.844690     -4.299341      8.950948
  O      -7.075779     -0.668653      9.494945
  Br     -6.635658     -1.900106      6.677889
  N      -3.749387     -4.768010      5.938050
  H      -3.209686     -4.299524     -0.968145
  H      -1.857484     -2.239368     -1.418851
  H      -1.200735     -0.758449      0.478674
  H      -6.783254     -8.280455      4.446092
  H      -9.169604     -7.546012      4.216415
  H      -9.683648     -5.179790      3.534462
  H      -0.415927     -5.409583      6.162930
  H      -0.991475     -5.281575      8.593432
  H      -3.365500     -4.864113      9.284974
  N      -3.918572     -2.435943      4.841974
  H      -2.969668     -2.395855      5.226847
  H      -4.633439     -2.322904      5.587762
  H      -4.022864     -1.633422      4.216813
  N      -6.864340     -0.214796      8.460133
  N      -6.099745     -3.995665     10.047882
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.253167228546
  N      -4.085202     -4.877380      1.652307
  C      -4.191220     -6.143349      0.972277
  C      -2.874604     -6.962950      1.058588
  N      -2.450366     -7.314101      2.389805
  C      -3.269548     -8.200700      3.173229
  C      -3.939963     -7.509048      4.374475
  N      -4.678415     -6.341828      3.978056
  Mo     -4.276491     -4.321719      3.658975
  N      -2.409329     -4.903658      4.196699
  C      -1.259977     -5.295932      3.412545
  C      -1.246362     -6.787492      2.980376
  H      -0.329061     -5.086812      3.966728
  H      -1.234689     -4.661047      2.517209
  H      -1.016382     -7.407368      3.861907
  H      -0.389347     -6.897624      2.287656
  H      -4.607408     -8.218865      4.890608
  H      -3.164517     -7.229726      5.104661
  H      -4.047841     -8.620861      2.518694
  H      -2.678010     -9.053744      3.562391
  H      -4.436320     -5.992786     -0.094077
  H      -5.020692     -6.714137      1.409468
  H      -2.070180     -6.377123      0.587399
  H      -3.020346     -7.871321      0.438435
  C      -3.350634     -3.870972      1.150036
  C      -2.941899     -3.619013     -0.178831
  C      -2.213165     -2.465921     -0.417145
  C      -1.855193     -1.620985      0.644194
  C      -2.237614     -1.947387      1.950868
  C      -1.573399     -1.271219      3.095294
  O      -1.277219     -1.866517      4.140944
  C      -1.231763      0.187347      2.902127
  O      -1.688670      0.958324      2.101016
  Br      0.092487      0.814310      4.262835
  N      -3.026514     -3.028079      2.175361
  C      -6.034879     -6.296986      3.977256
  C      -7.025507     -7.255670      4.185843
  C      -8.356435     -6.832781      4.058578
  C      -8.660447     -5.524049      3.704542
  C      -7.613445     -4.609472      3.490590
  C      -7.912013     -3.257674      2.985226
  O      -9.065073     -2.855375      2.782723
  C      -6.719198     -2.436197      2.721956
  O      -5.538604     -2.724167      2.993998
  Br     -7.051444     -0.698804      1.976307
  N      -6.335034     -5.004675      3.672394
  C      -2.483934     -4.972742      5.546908
  C      -1.466413     -5.198435      6.502684
  C      -1.809725     -5.122616      7.841878
  C      -3.139502     -4.875665      8.222977
  C      -4.104123     -4.728943      7.225957
  C      -5.558377     -4.763456      7.576068
  O      -6.407823     -5.281379      6.871010
  C      -5.893301     -4.319858      8.940424
  O      -6.985050     -0.722183      9.595020
  Br     -6.553072     -1.853053      6.731736
  N      -3.776363     -4.758785      5.924776
  H      -3.213166     -4.303336     -0.982969
  H      -1.892234     -2.224197     -1.431622
  H      -1.236588     -0.745242      0.469150
  H      -6.775883     -8.285552      4.435659
  H      -9.162876     -7.549102      4.222459
  H      -9.681936     -5.178972      3.555989
  H      -0.442603     -5.395908      6.188492
  H      -1.048277     -5.269646      8.607964
  H      -3.430450     -4.853335      9.269911
  N      -3.913030     -2.429780      4.821504
  H      -2.959020     -2.388491      5.195330
  H      -4.617097     -2.310398      5.576638
  H      -4.028877     -1.630602      4.194460
  N      -6.781512     -0.227148      8.580679
  N      -6.153374     -4.065677     10.045426
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.253433988217
  N      -4.081332     -4.889202      1.642567
  C      -4.175644     -6.157938      0.966441
  C      -2.854233     -6.968782      1.058464
  N      -2.432753     -7.318315      2.391043
  C      -3.254095     -8.204779      3.172644
  C      -3.933970     -7.511449      4.366910
  N      -4.673195     -6.347092      3.963167
  Mo     -4.275626     -4.320375      3.647360
  N      -2.412097     -4.905100      4.199977
  C      -1.256027     -5.294398      3.424652
  C      -1.234929     -6.784924      2.988612
  H      -0.329885     -5.084344      3.986688
  H      -1.225352     -4.657319      2.530872
  H      -1.005338     -7.405770      3.869527
  H      -0.374204     -6.888808      2.299577
  H      -4.602913     -8.220794      4.881584
  H      -3.163108     -7.228967      5.100870
  H      -4.026313     -8.630443      2.514339
  H      -2.661362     -9.054278      3.567840
  H      -4.418018     -6.011751     -0.101169
  H      -5.002697     -6.733233      1.402171
  H      -2.051399     -6.378577      0.590001
  H      -2.992784     -7.877964      0.437681
  C      -3.349222     -3.881323      1.140608
  C      -2.945851     -3.622333     -0.189088
  C      -2.226073     -2.463351     -0.428554
  C      -1.870619     -1.619279      0.633814
  C      -2.247819     -1.950874      1.943746
  C      -1.581064     -1.271452      3.085884
  O      -1.274941     -1.863389      4.131259
  C      -1.244053      0.188612      2.887484
  O      -1.726841      0.960717      2.103216
  Br      0.125194      0.813256      4.203242
  N      -3.025645     -3.040081      2.167748
  C      -6.028727     -6.301628      3.970064
  C      -7.019830     -7.260264      4.180893
  C      -8.350343     -6.835319      4.064081
  C      -8.655617     -5.524686      3.718594
  C      -7.609267     -4.610636      3.500003
  C      -7.908927     -3.255341      3.004551
  O      -9.064155     -2.848576      2.816482
  C      -6.716959     -2.439489      2.727125
  O      -5.534107     -2.734455      2.985758
  Br     -7.047551     -0.700275      1.985512
  N      -6.330551     -5.008781      3.669689
  C      -2.501954     -4.970032      5.549496
  C      -1.495193     -5.191863      6.516702
  C      -1.855400     -5.113430      7.850440
  C      -3.189393     -4.864439      8.215340
  C      -4.142711     -4.717038      7.208694
  C      -5.599751     -4.738048      7.542767
  O      -6.449196     -5.225491      6.815704
  C      -5.947720     -4.333158      8.918049
  O      -6.877285     -0.755300      9.687734
  Br     -6.480717     -1.798879      6.782445
  N      -3.799236     -4.753040      5.910909
  H      -3.215933     -4.305199     -0.992674
  H      -1.912696     -2.215218     -1.444058
  H      -1.258500     -0.738695      0.457829
  H      -6.770000     -8.291186      4.424969
  H      -9.156426     -7.551966      4.229554
  H      -9.677346     -5.177521      3.580227
  H      -0.467537     -5.388424      6.216251
  H      -1.103185     -5.256435      8.626078
  H      -3.492408     -4.836351      9.259983
  N      -3.901745     -2.427819      4.806354
  H      -2.943051     -2.385898      5.165889
  H      -4.592150     -2.304160      5.572616
  H      -4.029664     -1.630682      4.178410
  N      -6.679646     -0.228889      8.687991
  N      -6.217452     -4.127325     10.031401
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.253688305302
  N      -4.075910     -4.901188      1.632458
  C      -4.159442     -6.173035      0.961512
  C      -2.834193     -6.976365      1.060985
  N      -2.415201     -7.322767      2.395077
  C      -3.239640     -8.207862      3.175607
  C      -3.929109     -7.512067      4.361793
  N      -4.669013     -6.351023      3.950286
  Mo     -4.275376     -4.317511      3.634140
  N      -2.415607     -4.905600      4.205064
  C      -1.253255     -5.292066      3.439075
  C      -1.224471     -6.781951      3.000293
  H      -0.331360     -5.081242      4.007529
  H      -1.217773     -4.653595      2.546490
  H      -0.996517     -7.403171      3.881422
  H      -0.359179     -6.880237      2.316212
  H      -4.598849     -8.221694      4.875111
  H      -3.163392     -7.225968      5.099966
  H      -4.004928     -8.639713      2.513310
  H      -2.646599     -9.053654      3.578179
  H      -4.398145     -6.032495     -0.107799
  H      -4.985060     -6.751337      1.395780
  H      -2.032902     -6.383595      0.593284
  H      -2.966334     -7.887311      0.441517
  C      -3.346881     -3.891715      1.130409
  C      -2.948409     -3.627933     -0.199892
  C      -2.241849     -2.460987     -0.439282
  C      -1.893173     -1.614379      0.623589
  C      -2.259608     -1.952744      1.934192
  C      -1.586891     -1.272711      3.070952
  O      -1.266811     -1.864145      4.112390
  C      -1.259565      0.189489      2.870400
  O      -1.766520      0.958521      2.098577
  Br      0.140297      0.814883      4.148678
  N      -3.025423     -3.051027      2.158391
  C      -6.023669     -6.304897      3.961065
  C      -7.015787     -7.262910      4.174423
  C      -8.345614     -6.836203      4.063441
  C      -8.651349     -5.524587      3.721348
  C      -7.605023     -4.611794      3.498894
  C      -7.904436     -3.253446      3.010628
  O      -9.060676     -2.841978      2.837083
  C      -6.713731     -2.439975      2.727663
  O      -5.529002     -2.743249      2.975576
  Br     -7.040485     -0.695051      2.001027
  N      -6.326288     -5.012724      3.660192
  C      -2.522298     -4.965951      5.553135
  C      -1.525760     -5.181365      6.532864
  C      -1.901849     -5.097294      7.862743
  C      -3.240127     -4.849205      8.210154
  C      -4.183409     -4.702832      7.192736
  C      -5.643558     -4.712070      7.511280
  O      -6.493403     -5.172564      6.766506
  C      -6.000621     -4.337094      8.893424
  O      -6.731672     -0.823475      9.794761
  Br     -6.399230     -1.763245      6.842117
  N      -3.823930     -4.745263      5.897985
  H      -3.212900     -4.312476     -1.004194
  H      -1.934943     -2.207036     -1.455685
  H      -1.289539     -0.727991      0.446527
  H      -6.766239     -8.293976      4.417097
  H      -9.151706     -7.552653      4.230362
  H      -9.672967     -5.175246      3.588529
  H      -0.494110     -5.375061      6.244231
  H      -1.157978     -5.233628      8.647809
  H      -3.556179     -4.816790      9.251231
  N      -3.893154     -2.426241      4.791047
  H      -2.929599     -2.383836      5.137341
  H      -4.571870     -2.301810      5.567975
  H      -4.032125     -1.629022      4.164197
  N      -6.551977     -0.260404      8.810691
  N      -6.282244     -4.168501     10.011133
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.253933787988
  N      -4.070287     -4.911640      1.624545
  C      -4.144448     -6.186566      0.959256
  C      -2.816814     -6.984732      1.066256
  N      -2.399418     -7.328156      2.401499
  C      -3.226630     -8.211664      3.181569
  C      -3.924532     -7.514427      4.361185
  N      -4.664906     -6.356406      3.943902
  Mo     -4.274333     -4.315699      3.623227
  N      -2.418541     -4.905995      4.212602
  C      -1.251481     -5.289804      3.454287
  C      -1.215645     -6.779240      3.013030
  H      -0.332734     -5.079236      4.027675
  H      -1.212154     -4.650041      2.562844
  H      -0.988023     -7.400627      3.894140
  H      -0.346731     -6.871653      2.332799
  H      -4.594236     -8.225327      4.872980
  H      -3.163224     -7.225664      5.103233
  H      -3.985949     -8.648393      2.515724
  H      -2.633476     -9.054357      3.590224
  H      -4.379127     -6.052104     -0.111771
  H      -4.969525     -6.766551      1.392298
  H      -2.015951     -6.392277      0.597524
  H      -2.945459     -7.897819      0.449353
  C      -3.345047     -3.900252      1.121384
  C      -2.951410     -3.634465     -0.209552
  C      -2.258063     -2.460269     -0.450409
  C      -1.915742     -1.609176      0.610390
  C      -2.272104     -1.951315      1.921993
  C      -1.595417     -1.268211      3.054291
  O      -1.255571     -1.862600      4.087934
  C      -1.290084      0.199127      2.856570
  O      -1.821617      0.956617      2.092453
  Br      0.118126      0.843787      4.113395
  N      -3.025149     -3.059012      2.148042
  C      -6.017999     -6.309743      3.952228
  C      -7.012685     -7.265991      4.168156
  C      -8.341300     -6.838195      4.055428
  C      -8.645918     -5.526698      3.711563
  C      -7.598430     -4.615563      3.487304
  C      -7.897265     -3.254871      3.005128
  O      -9.054069     -2.842265      2.838089
  C      -6.709262     -2.436483      2.731845
  O      -5.522949     -2.747048      2.969595
  Br     -7.034949     -0.679915      2.037163
  N      -6.320068     -5.018752      3.645672
  C      -2.541996     -4.964449      5.558974
  C      -1.556204     -5.174150      6.551540
  C      -1.949292     -5.086305      7.876598
  C      -3.291969     -4.840470      8.205960
  C      -4.224456     -4.694987      7.176856
  C      -5.688111     -4.696931      7.477748
  O      -6.535313     -5.138385      6.718011
  C      -6.059032     -4.337023      8.862725
  O      -6.542331     -0.878184      9.903621
  Br     -6.317617     -1.721860      6.895678
  N      -3.847273     -4.740948      5.886592
  H      -3.210192     -4.322260     -1.012345
  H      -1.956667     -2.202141     -1.467374
  H      -1.321078     -0.717165      0.431118
  H      -6.764537     -8.296631      4.413623
  H      -9.148101     -7.553924      4.223228
  H      -9.666762     -5.174980      3.578924
  H      -0.520696     -5.363826      6.274432
  H      -1.213211     -5.214242      8.671404
  H      -3.621669     -4.802850      9.244041
  N      -3.880472     -2.426330      4.776313
  H      -2.912803     -2.382391      5.108279
  H      -4.544259     -2.301880      5.564667
  H      -4.030446     -1.630166      4.151335
  N      -6.388963     -0.283724      8.933301
  N      -6.352490     -4.194165      9.980736
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.254123859857
  N      -4.062349     -4.921846      1.619980
  C      -4.130132     -6.199504      0.959634
  C      -2.801529     -6.994760      1.074046
  N      -2.385444     -7.335692      2.410104
  C      -3.217048     -8.215765      3.189828
  C      -3.922894     -7.515690      4.362316
  N      -4.662770     -6.360077      3.939242
  Mo     -4.273991     -4.313692      3.613912
  N      -2.420832     -4.909210      4.221702
  C      -1.249893     -5.290597      3.470333
  C      -1.208088     -6.780025      3.027699
  H      -0.332833     -5.081655      4.046636
  H      -1.207177     -4.649989      2.579991
  H      -0.983089     -7.400816      3.910013
  H      -0.334825     -6.869027      2.352590
  H      -4.593311     -8.227834      4.871268
  H      -3.167232     -7.224937      5.109227
  H      -3.971113     -8.656435      2.520443
  H      -2.625625     -9.056408      3.605392
  H      -4.360160     -6.069989     -0.113093
  H      -4.956142     -6.779430      1.390914
  H      -2.000601     -6.403896      0.603885
  H      -2.928299     -7.909751      0.459898
  C      -3.340047     -3.909291      1.115981
  C      -2.945640     -3.645119     -0.215070
  C      -2.265351     -2.464835     -0.458617
  C      -1.936978     -1.604617      0.598822
  C      -2.289517     -1.946136      1.910281
  C      -1.620133     -1.249986      3.039758
  O      -1.264092     -1.837248      4.072380
  C      -1.344406      0.223157      2.838502
  O      -1.890015      0.962553      2.064376
  Br      0.045086      0.895401      4.088610
  N      -3.026848     -3.063896      2.140800
  C      -6.014948     -6.313481      3.938395
  C      -7.011771     -7.268917      4.153025
  C      -8.339224     -6.841574      4.032240
  C      -8.642272     -5.530704      3.682973
  C      -7.593773     -4.620850      3.461366
  C      -7.890831     -3.257114      2.984937
  O      -9.047580     -2.846567      2.811317
  C      -6.704991     -2.431212      2.732072
  O      -5.519033     -2.750638      2.965875
  Br     -7.026108     -0.660888      2.073098
  N      -6.315774     -5.024719      3.622543
  C      -2.561274     -4.966963      5.565455
  C      -1.586160     -5.174062      6.569510
  C      -1.994096     -5.085442      7.890621
  C      -3.339669     -4.838359      8.204257
  C      -4.260773     -4.685475      7.165873
  C      -5.725831     -4.671152      7.457282
  O      -6.574507     -5.097518      6.688999
  C      -6.094758     -4.310009      8.838425
  O      -6.305284     -0.955385     10.011633
  Br     -6.224718     -1.691051      6.954490
  N      -3.869077     -4.736143      5.878543
  H      -3.195324     -4.338638     -1.015939
  H      -1.963846     -2.206739     -1.475744
  H      -1.353977     -0.706083      0.417037
  H      -6.764726     -8.298217      4.404298
  H      -9.147062     -7.556161      4.198981
  H      -9.662097     -5.178055      3.545606
  H      -0.547913     -5.360876      6.299463
  H      -1.265794     -5.211542      8.692854
  H      -3.682210     -4.798907      9.239017
  N      -3.874514     -2.430326      4.770936
  H      -2.902770     -2.384075      5.090790
  H      -4.523813     -2.306244      5.571024
  H      -4.030868     -1.632621      4.150008
  N      -6.193205     -0.329390      9.055277
  N      -6.402646     -4.166898      9.954709
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.254329074134
  N      -4.058564     -4.926442      1.619102
  C      -4.120843     -6.206381      0.963090
  C      -2.790645     -6.998045      1.082361
  N      -2.375998     -7.335789      2.419649
  C      -3.206844     -8.217334      3.198559
  C      -3.919816     -7.517797      4.367242
  N      -4.660801     -6.365304      3.939547
  Mo     -4.274982     -4.313163      3.612590
  N      -2.425056     -4.906262      4.229662
  C      -1.249953     -5.285422      3.483870
  C      -1.202555     -6.774731      3.039405
  H      -0.335751     -5.076933      4.065162
  H      -1.203352     -4.643124      2.594821
  H      -0.975887     -7.395544      3.921367
  H      -0.328120     -6.859093      2.365257
  H      -4.590102     -8.232075      4.873936
  H      -3.168555     -7.224442      5.117929
  H      -3.956941     -8.661776      2.527222
  H      -2.613755     -9.054980      3.617562
  H      -4.348345     -6.081665     -0.110677
  H      -4.946270     -6.787124      1.394233
  H      -1.990145     -6.407009      0.612064
  H      -2.914861     -7.914575      0.470052
  C      -3.341717     -3.911339      1.112176
  C      -2.949920     -3.650431     -0.220184
  C      -2.277004     -2.467064     -0.468456
  C      -1.954269     -1.599939      0.585636
  C      -2.300698     -1.939893      1.897963
  C      -1.622348     -1.242699      3.020050
  O      -1.250898     -1.832607      4.045340
  C      -1.360153      0.233571      2.820375
  O      -1.925423      0.967036      2.056445
  Br      0.038499      0.915218      4.054899
  N      -3.029877     -3.062509      2.133870
  C      -6.012016     -6.320704      3.930453
  C      -7.009495     -7.277094      4.142422
  C      -8.336549     -6.852143      4.013614
  C      -8.640171     -5.541923      3.660852
  C      -7.592222     -4.630772      3.444279
  C      -7.891587     -3.266015      2.971034
  O      -9.048927     -2.861374      2.787932
  C      -6.709475     -2.428693      2.740857
  O      -5.522140     -2.748026      2.969910
  Br     -7.036258     -0.648115      2.113892
  N      -6.313917     -5.032793      3.609944
  C      -2.576920     -4.965456      5.572109
  C      -1.612015     -5.170788      6.585708
  C      -2.033163     -5.075294      7.902668
  C      -3.382005     -4.826512      8.202145
  C      -4.293515     -4.677773      7.153495
  C      -5.762508     -4.660213      7.426956
  O      -6.605093     -5.074472      6.645642
  C      -6.147315     -4.311588      8.810302
  O      -6.118906     -0.998893     10.104624
  Br     -6.147033     -1.642078      7.010180
  N      -3.887534     -4.734919      5.871535
  H      -3.196424     -4.348931     -1.018149
  H      -1.976052     -2.210345     -1.485884
  H      -1.375443     -0.698918      0.400492
  H      -6.762357     -8.306086      4.395717
  H      -9.144211     -7.567569      4.177852
  H      -9.659896     -5.190468      3.518230
  H      -0.571836     -5.358514      6.324145
  H      -1.312021     -5.197906      8.712266
  H      -3.734711     -4.783768      9.232509
  N      -3.864645     -2.428757      4.761802
  H      -2.886430     -2.378384      5.063981
  H      -4.498188     -2.307691      5.574982
  H      -4.034724     -1.629299      4.145197
  N      -6.029188     -0.348864      9.162682
  N      -6.469696     -4.193234      9.924538
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.254548868195
  N      -4.055196     -4.929982      1.619959
  C      -4.113553     -6.213091      0.969597
  C      -2.782602     -7.002940      1.095099
  N      -2.370623     -7.335946      2.434592
  C      -3.200823     -8.217047      3.214430
  C      -3.920685     -7.514587      4.378153
  N      -4.661078     -6.365185      3.942014
  Mo     -4.277521     -4.309589      3.611854
  N      -2.431384     -4.901116      4.236010
  C      -1.252097     -5.279674      3.496464
  C      -1.199727     -6.769857      3.054448
  H      -0.341430     -5.070088      4.083594
  H      -1.200745     -4.637340      2.607342
  H      -0.971293     -7.388109      3.937673
  H      -0.324980     -6.852261      2.380766
  H      -4.592860     -8.228781      4.883219
  H      -3.173939     -7.217607      5.132379
  H      -3.948206     -8.665915      2.543056
  H      -2.606621     -9.050823      3.638851
  H      -4.338016     -6.093305     -0.105289
  H      -4.939070     -6.793324      1.401092
  H      -1.981226     -6.413042      0.624942
  H      -2.905251     -7.921821      0.485833
  C      -3.343274     -3.913936      1.108090
  C      -2.950481     -3.661327     -0.225835
  C      -2.280772     -2.477994     -0.483155
  C      -1.961936     -1.601887      0.564407
  C      -2.310030     -1.933354      1.879232
  C      -1.628877     -1.228698      2.995617
  O      -1.247862     -1.815870      4.019274
  C      -1.378623      0.249072      2.792359
  O      -1.959099      0.977129      2.036636
  Br      0.021906      0.943504      4.022758
  N      -3.034260     -3.057848      2.124941
  C      -6.011808     -6.323803      3.919007
  C      -7.009357     -7.281667      4.125682
  C      -8.336094     -6.860696      3.983528
  C      -8.640473     -5.551772      3.624282
  C      -7.593383     -4.638766      3.415856
  C      -7.895040     -3.273628      2.944939
  O      -9.052147     -2.876415      2.748750
  C      -6.716506     -2.424133      2.745380
  O      -5.529193     -2.741368      2.974239
  Br     -7.050893     -0.632328      2.154181
  N      -6.314701     -5.037104      3.591741
  C      -2.591000     -4.960480      5.577623
  C      -1.635010     -5.163307      6.599517
  C      -2.065284     -5.062422      7.912005
  C      -3.415844     -4.807283      8.201234
  C      -4.317894     -4.660194      7.146012
  C      -5.789155     -4.632817      7.409165
  O      -6.627759     -5.031596      6.615894
  C      -6.185635     -4.298681      8.795758
  O      -5.934960     -1.126600     10.209574
  Br     -6.056290     -1.626424      7.074247
  N      -3.904370     -4.729319      5.867347
  H      -3.195084     -4.366919     -1.017799
  H      -1.976837     -2.228172     -1.500881
  H      -1.384656     -0.700666      0.373266
  H      -6.762030     -8.309949      4.383697
  H      -9.143594     -7.577177      4.143132
  H      -9.660416     -5.203740      3.472698
  H      -0.593646     -5.354210      6.344955
  H      -1.350590     -5.185358      8.726493
  H      -3.774386     -4.758006      9.228798
  N      -3.856622     -2.424644      4.752642
  H      -2.874955     -2.372317      5.044617
  H      -4.481159     -2.304846      5.575629
  H      -4.033478     -1.625453      4.140830
  N      -5.875639     -0.435130      9.295436
  N      -6.528416     -4.190007      9.903155
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.254756244163
  N      -4.052980     -4.933206      1.629547
  C      -4.105078     -6.218130      0.981122
  C      -2.770539     -7.001878      1.109699
  N      -2.362497     -7.332834      2.450897
  C      -3.190531     -8.217145      3.228303
  C      -3.921675     -7.514853      4.386488
  N      -4.661454     -6.368202      3.941542
  Mo     -4.283671     -4.307596      3.619242
  N      -2.440600     -4.898414      4.245826
  C      -1.254460     -5.272731      3.513459
  C      -1.193828     -6.762882      3.071311
  H      -0.349852     -5.060812      4.110061
  H      -1.197045     -4.627615      2.626513
  H      -0.963194     -7.379826      3.955029
  H      -0.318636     -6.841907      2.397432
  H      -4.598253     -8.229645      4.885091
  H      -3.182814     -7.215586      5.147155
  H      -3.933951     -8.671359      2.555902
  H      -2.593367     -9.046113      3.658238
  H      -4.327873     -6.099709     -0.094089
  H      -4.928693     -6.801514      1.411783
  H      -1.969587     -6.407341      0.644282
  H      -2.887570     -7.920942      0.499295
  C      -3.348856     -3.914204      1.112807
  C      -2.956230     -3.668391     -0.222858
  C      -2.293653     -2.483830     -0.489547
  C      -1.980568     -1.597977      0.552570
  C      -2.328118     -1.922700      1.868245
  C      -1.647377     -1.204652      2.978463
  O      -1.256822     -1.780253      4.003394
  C      -1.405812      0.273687      2.765836
  O      -1.990193      1.005638      2.013112
  Br     -0.001732      0.968601      3.992211
  N      -3.043970     -3.049639      2.126257
  C      -6.012074     -6.334298      3.900439
  C      -7.005833     -7.298673      4.093035
  C      -8.333328     -6.887047      3.932507
  C      -8.642036     -5.579266      3.569771
  C      -7.599150     -4.659670      3.378874
  C      -7.906701     -3.292287      2.913412
  O      -9.062578     -2.908952      2.688190
  C      -6.732811     -2.427643      2.753947
  O      -5.546576     -2.739188      2.990882
  Br     -7.077956     -0.624754      2.196788
  N      -6.319892     -5.048959      3.570547
  C      -2.606820     -4.966523      5.586460
  C      -1.661452     -5.182724      6.612702
  C      -2.100543     -5.086953      7.921487
  C      -3.452204     -4.821936      8.202788
  C      -4.343424     -4.662618      7.142686
  C      -5.817633     -4.608617      7.395128
  O      -6.654697     -4.983663      6.590323
  C      -6.220519     -4.291229      8.781699
  O      -5.691127     -1.123980     10.292142
  Br     -5.952193     -1.525285      7.139368
  N      -3.922870     -4.733109      5.869181
  H      -3.200416     -4.381669     -1.008810
  H      -1.988176     -2.241570     -1.506588
  H      -1.409983     -0.693837      0.356884
  H      -6.755179     -8.326368      4.351627
  H      -9.138697     -7.607868      4.081110
  H      -9.663184     -5.240162      3.405523
  H      -0.619796     -5.380884      6.364226
  H      -1.394490     -5.224439      8.740956
  H      -3.813656     -4.773338      9.229036
  N      -3.850372     -2.423248      4.754067
  H      -2.861701     -2.366457      5.021782
  H      -4.447752     -2.292977      5.593546
  H      -4.039416     -1.625146      4.145560
  N      -5.650226     -0.410221      9.396109
  N      -6.589602     -4.190521      9.881031
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.254960085891
  N      -4.050225     -4.935361      1.632994
  C      -4.102411     -6.222120      0.988187
  C      -2.767242     -7.004038      1.120269
  N      -2.362249     -7.330370      2.463586
  C      -3.190420     -8.213900      3.241722
  C      -3.926820     -7.508323      4.394692
  N      -4.664556     -6.363172      3.942523
  Mo     -4.283808     -4.302420      3.620692
  N      -2.443172     -4.892825      4.249433
  C      -1.254515     -5.269272      3.521496
  C      -1.193341     -6.760365      3.083390
  H      -0.352533     -5.054441      4.121072
  H      -1.194920     -4.625767      2.633484
  H      -0.964106     -7.374838      3.969162
  H      -0.317542     -6.841818      2.410598
  H      -4.605905     -8.221012      4.892679
  H      -3.191236     -7.206803      5.157362
  H      -3.930648     -8.672946      2.569135
  H      -2.592497     -9.039672      3.676849
  H      -4.324943     -6.106435     -0.087387
  H      -4.925756     -6.804950      1.419916
  H      -1.966547     -6.408329      0.655823
  H      -2.881072     -7.924565      0.511505
  C      -3.349234     -3.917738      1.110709
  C      -2.957770     -3.679245     -0.226525
  C      -2.296441     -2.495425     -0.500190
  C      -1.985524     -1.603001      0.537803
  C      -2.331397     -1.921867      1.854804
  C      -1.649363     -1.197196      2.959992
  O      -1.260296     -1.763929      3.990715
  C      -1.413576      0.282063      2.740842
  O      -2.006011      1.011804      1.992116
  Br     -0.002368      0.986159      3.954335
  N      -3.045889     -3.047364      2.120194
  C      -6.014811     -6.330393      3.894180
  C      -7.007842     -7.296849      4.081631
  C      -8.334738     -6.887798      3.913085
  C      -8.643175     -5.580788      3.547417
  C      -7.600913     -4.659420      3.362876
  C      -7.908956     -3.291025      2.898948
  O      -9.064374     -2.913213      2.657892
  C      -6.735847     -2.423007      2.750973
  O      -5.550423     -2.732621      2.992776
  Br     -7.081850     -0.618036      2.195264
  N      -6.322721     -5.046243      3.562192
  C      -2.611603     -4.957764      5.590805
  C      -1.670501     -5.172168      6.621713
  C      -2.112153     -5.069806      7.929306
  C      -3.463019     -4.799530      8.205503
  C      -4.351347     -4.643634      7.142646
  C      -5.826324     -4.583506      7.388347
  O      -6.663608     -4.941411      6.575057
  C      -6.234911     -4.288789      8.776201
  O      -5.611211     -1.269259     10.348277
  Br     -5.888356     -1.548537      7.188143
  N      -3.928777     -4.722688      5.869835
  H      -3.202587     -4.396188     -1.008698
  H      -1.988546     -2.260059     -1.519158
  H      -1.416239     -0.699010      0.337602
  H      -6.756858     -8.323341      4.343417
  H      -9.139897     -7.609825      4.057677
  H      -9.663821     -5.244058      3.378529
  H      -0.628639     -5.373823      6.377291
  H      -1.409725     -5.207442      8.751415
  H      -3.826340     -4.746644      9.229245
  N      -3.844759     -2.416947      4.748082
  H      -2.851948     -2.362112      5.005173
  H      -4.438077     -2.289614      5.592232
  H      -4.042206     -1.615393      4.141835
  N      -5.581305     -0.519620      9.480849
  N      -6.623798     -4.199995      9.870498
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.255144834200
  N      -4.049428     -4.940503      1.636320
  C      -4.098402     -6.229503      0.995727
  C      -2.760599     -7.006375      1.132129
  N      -2.357808     -7.327378      2.477382
  C      -3.187081     -8.208585      3.257047
  C      -3.930588     -7.498460      4.402644
  N      -4.666192     -6.354649      3.941787
  Mo     -4.285680     -4.294143      3.620345
  N      -2.448312     -4.884791      4.253094
  C      -1.256364     -5.261839      3.530757
  C      -1.191403     -6.753948      3.098931
  H      -0.358033     -5.040723      4.133408
  H      -1.196044     -4.621587      2.640453
  H      -0.964550     -7.364704      3.987718
  H      -0.313176     -6.836782      2.429736
  H      -4.612560     -8.208559      4.900462
  H      -3.198533     -7.194040      5.167826
  H      -3.922308     -8.674735      2.583757
  H      -2.588225     -9.029559      3.699781
  H      -4.321195     -6.117692     -0.080224
  H      -4.919696     -6.813746      1.429040
  H      -1.961693     -6.407928      0.668093
  H      -2.868870     -7.928994      0.525530
  C      -3.351079     -3.924294      1.109415
  C      -2.958992     -3.690995     -0.229267
  C      -2.300815     -2.506706     -0.510206
  C      -1.993197     -1.608501      0.523560
  C      -2.339715     -1.922006      1.843390
  C      -1.659489     -1.188940      2.943621
  O      -1.265254     -1.747153      3.976528
  C      -1.433400      0.289931      2.716841
  O      -2.029622      1.013683      1.965234
  Br     -0.027987      1.010472      3.926530
  N      -3.051133     -3.048155      2.115836
  C      -6.016141     -6.325224      3.884270
  C      -7.006924     -7.295387      4.065837
  C      -8.333535     -6.891227      3.887263
  C      -8.643336     -5.585724      3.518082
  C      -7.602657     -4.660620      3.341021
  C      -7.910373     -3.291805      2.877594
  O      -9.063815     -2.915486      2.635505
  C      -6.738167     -2.420637      2.744371
  O      -5.554365     -2.728410      2.995337
  Br     -7.085067     -0.612633      2.198391
  N      -6.325361     -5.042920      3.549854
  C      -2.619652     -4.950919      5.594254
  C      -1.683891     -5.172942      6.628037
  C      -2.130728     -5.074450      7.935294
  C      -3.480427     -4.798365      8.207403
  C      -4.363754     -4.632263      7.142025
  C      -5.837810     -4.552965      7.382557
  O      -6.678082     -4.888732      6.562767
  C      -6.250563     -4.277933      8.773690
  O      -5.492752     -1.395424     10.399214
  Br     -5.826770     -1.546718      7.239073
  N      -3.936633     -4.709310      5.870380
  H      -3.199943     -4.413189     -1.008044
  H      -1.991906     -2.276784     -1.531051
  H      -1.424947     -0.704352      0.318605
  H      -6.754521     -8.319914      4.332853
  H      -9.137397     -7.615994      4.026072
  H      -9.664073     -5.253738      3.342608
  H      -0.641207     -5.378238      6.389908
  H      -1.433220     -5.218749      8.760110
  H      -3.845232     -4.742835      9.231705
  N      -3.840679     -2.408155      4.744820
  H      -2.844852     -2.353824      4.990436
  H      -4.424959     -2.278544      5.595333
  H      -4.045506     -1.608410      4.138875
  N      -5.473425     -0.609347      9.562670
  N      -6.656443     -4.195982      9.862685
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.255446905749
  N      -4.048426     -4.949206      1.644324
  C      -4.091472     -6.241302      1.009364
  C      -2.749201     -7.009629      1.152569
  N      -2.350685     -7.322575      2.501169
  C      -3.182122     -8.200816      3.282503
  C      -3.937627     -7.484411      4.415899
  N      -4.669666     -6.342759      3.942032
  Mo     -4.287070     -4.282719      3.622140
  N      -2.453871     -4.872467      4.261141
  C      -1.257131     -5.250686      3.546259
  C      -1.187555     -6.744614      3.124980
  H      -0.363636     -5.018747      4.151797
  H      -1.197557     -4.616228      2.651800
  H      -0.965248     -7.349352      4.018930
  H      -0.305519     -6.831152      2.461418
  H      -4.623832     -8.190311      4.913762
  H      -3.210901     -7.175519      5.184506
  H      -3.907735     -8.679031      2.607161
  H      -2.581602     -9.013940      3.737184
  H      -4.314915     -6.134925     -0.066993
  H      -4.909726     -6.828690      1.444521
  H      -1.952689     -6.406269      0.689753
  H      -2.847427     -7.935283      0.548570
  C      -3.355250     -3.934645      1.109576
  C      -2.967901     -3.706590     -0.231204
  C      -2.319710     -2.518915     -0.521080
  C      -2.014718     -1.613608      0.506885
  C      -2.353972     -1.922654      1.830246
  C      -1.676611     -1.175846      2.922668
  O      -1.271771     -1.720637      3.958771
  C      -1.471963      0.304108      2.686263
  O      -2.077235      1.013469      1.930584
  Br     -0.078376      1.061816      3.890429
  N      -3.059122     -3.050817      2.111033
  C      -6.018643     -6.317781      3.869718
  C      -7.006769     -7.293724      4.040892
  C      -8.332404     -6.896658      3.842778
  C      -8.642856     -5.593446      3.467353
  C      -7.603856     -4.662231      3.305630
  C      -7.910629     -3.291930      2.843493
  O      -9.062247     -2.920777      2.582935
  C      -6.738685     -2.417320      2.731900
  O      -5.557905     -2.721735      3.001368
  Br     -7.082188     -0.607383      2.186240
  N      -6.329194     -5.038197      3.532373
  C      -2.630058     -4.941854      5.602656
  C      -1.703329     -5.175778      6.643061
  C      -2.160938     -5.091588      7.948367
  C      -3.509203     -4.811803      8.212335
  C      -4.383654     -4.626313      7.142935
  C      -5.855917     -4.522184      7.369239
  O      -6.697926     -4.816756      6.533411
  C      -6.282777     -4.284717      8.760999
  O      -5.281289     -1.528061     10.462125
  Br     -5.716274     -1.516732      7.313923
  N      -3.946933     -4.691804      5.873076
  H      -3.204710     -4.434332     -1.005467
  H      -2.018157     -2.293336     -1.544626
  H      -1.453667     -0.706823      0.295523
  H      -6.752774     -8.315244      4.316208
  H      -9.134267     -7.626004      3.970608
  H      -9.662987     -5.267351      3.278633
  H      -0.658931     -5.385574      6.416291
  H      -1.471645     -5.247787      8.778048
  H      -3.880462     -4.760323      9.234304
  N      -3.831670     -2.395661      4.742133
  H      -2.830027     -2.345501      4.960150
  H      -4.392427     -2.262591      5.606328
  H      -4.052538     -1.599228      4.137992
  N      -5.268213     -0.694986      9.670545
  N      -6.718147     -4.221577      9.840592
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.255765039783
  N      -4.049234     -4.953993      1.656358
  C      -4.090402     -6.249427      1.028364
  C      -2.745428     -7.012411      1.176114
  N      -2.347720     -7.317409      2.526648
  C      -3.181088     -8.191671      3.311340
  C      -3.942927     -7.469049      4.436248
  N      -4.671164     -6.327990      3.954392
  Mo     -4.284881     -4.270131      3.628613
  N      -2.453129     -4.856104      4.270136
  C      -1.255633     -5.238180      3.557453
  C      -1.185975     -6.735649      3.149828
  H      -0.362540     -4.997213      4.159908
  H      -1.199982     -4.612099      2.656948
  H      -0.968800     -7.333059      4.049984
  H      -0.300757     -6.829455      2.491364
  H      -4.631946     -8.170882      4.935501
  H      -3.219082     -7.158172      5.206587
  H      -3.900474     -8.678615      2.635081
  H      -2.579575     -8.999482      3.774385
  H      -4.316013     -6.149987     -0.048062
  H      -4.906168     -6.837211      1.467858
  H      -1.951343     -6.407338      0.710828
  H      -2.838039     -7.941489      0.576350
  C      -3.361578     -3.941253      1.112337
  C      -2.981888     -3.719865     -0.231186
  C      -2.342458     -2.530101     -0.531030
  C      -2.037877     -1.616822      0.489981
  C      -2.367355     -1.919297      1.816285
  C      -1.689380     -1.160994      2.898247
  O      -1.267234     -1.698737      3.930540
  C      -1.499196      0.317919      2.650908
  O      -2.104181      1.012850      1.880235
  Br     -0.121491      1.100055      3.851134
  N      -3.067066     -3.049137      2.106273
  C      -6.018976     -6.306180      3.863518
  C      -7.005435     -7.286271      4.025839
  C      -8.329194     -6.895437      3.805463
  C      -8.638483     -5.595632      3.418132
  C      -7.600955     -4.659840      3.269481
  C      -7.905009     -3.290895      2.800510
  O      -9.052909     -2.923931      2.518366
  C      -6.735198     -2.410374      2.715281
  O      -5.559056     -2.709749      3.010756
  Br     -7.075689     -0.601415      2.163846
  N      -6.329062     -5.029417      3.518047
  C      -2.632009     -4.928985      5.611739
  C      -1.712514     -5.180334      6.654696
  C      -2.180823     -5.111762      7.958337
  C      -3.528566     -4.829334      8.215941
  C      -4.396073     -4.622889      7.142473
  C      -5.866107     -4.501143      7.358474
  O      -6.709581     -4.755214      6.511026
  C      -6.307517     -4.301919      8.753871
  O      -5.140733     -1.686543     10.501545
  Br     -5.638816     -1.489377      7.375742
  N      -3.947492     -4.672429      5.876662
  H      -3.217362     -4.453305     -0.999753
  H      -2.050138     -2.309070     -1.558013
  H      -1.482039     -0.708760      0.270878
  H      -6.751330     -8.304451      4.312205
  H      -9.129671     -7.627815      3.924447
  H      -9.656815     -5.274122      3.213138
  H      -0.667195     -5.394573      6.436968
  H      -1.496758     -5.278699      8.792335
  H      -3.906289     -4.781599      9.237329
  N      -3.821108     -2.379000      4.741307
  H      -2.815474     -2.327917      4.944278
  H      -4.366569     -2.238703      5.613241
  H      -4.052859     -1.590431      4.132414
  N      -5.114620     -0.807414      9.761953
  N      -6.766109     -4.262710      9.824607
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.256116029626
  N      -4.050489     -4.959349      1.664661
  C      -4.088153     -6.258523      1.044372
  C      -2.741570     -7.017162      1.199268
  N      -2.345401     -7.313948      2.552062
  C      -3.181096     -8.183953      3.339837
  C      -3.947839     -7.455424      4.457348
  N      -4.673759     -6.315722      3.969212
  Mo     -4.283654     -4.261584      3.632291
  N      -2.451405     -4.839619      4.277695
  C      -1.254650     -5.225812      3.565743
  C      -1.185077     -6.727301      3.173301
  H      -0.359812     -4.977915      4.162156
  H      -1.203758     -4.609401      2.658627
  H      -0.971958     -7.316433      4.079912
  H      -0.297351     -6.828735      2.519341
  H      -4.637705     -8.154751      4.958500
  H      -3.226476     -7.141270      5.228390
  H      -3.895496     -8.677109      2.662798
  H      -2.579989     -8.987710      3.810191
  H      -4.313184     -6.166733     -0.032674
  H      -4.902825     -6.845812      1.486811
  H      -1.948497     -6.412879      0.731528
  H      -2.829613     -7.949913      0.604670
  C      -3.366899     -3.947543      1.113224
  C      -2.990741     -3.730514     -0.232176
  C      -2.357788     -2.539043     -0.538518
  C      -2.055470     -1.619644      0.477013
  C      -2.381471     -1.915567      1.806214
  C      -1.708341     -1.146615      2.883364
  O      -1.274085     -1.681181      3.913409
  C      -1.537223      0.333697      2.632150
  O      -2.140725      1.008648      1.844275
  Br     -0.191182      1.147201      3.848416
  N      -3.076096     -3.047828      2.100722
  C      -6.020655     -6.296250      3.859079
  C      -7.007293     -7.277843      4.015600
  C      -8.328938     -6.890535      3.775615
  C      -8.635684     -5.593579      3.376323
  C      -7.598073     -4.656369      3.235540
  C      -7.896574     -3.289756      2.758813
  O      -9.040567     -2.923242      2.463266
  C      -6.728208     -2.405529      2.691625
  O      -5.557696     -2.698988      3.013464
  Br     -7.061956     -0.601286      2.122831
  N      -6.328976     -5.021761      3.503103
  C      -2.633556     -4.916593      5.618440
  C      -1.721070     -5.180519      6.664670
  C      -2.199936     -5.130384      7.966894
  C      -3.548626     -4.849798      8.218915
  C      -4.407089     -4.622835      7.140417
  C      -5.877728     -4.495629      7.342797
  O      -6.717434     -4.720676      6.482615
  C      -6.331830     -4.319319      8.735887
  O      -4.965352     -1.801748     10.523017
  Br     -5.568260     -1.464000      7.430045
  N      -3.947720     -4.656640      5.877717
  H      -3.221529     -4.468743     -0.997824
  H      -2.071394     -2.320746     -1.568962
  H      -1.503588     -0.710814      0.251919
  H      -6.754657     -8.293922      4.310801
  H      -9.129050     -7.624038      3.889618
  H      -9.651579     -5.273529      3.156741
  H      -0.675148     -5.398620      6.452569
  H      -1.521422     -5.312343      8.801417
  H      -3.937379     -4.815079      9.236145
  N      -3.819788     -2.364187      4.743371
  H      -2.811324     -2.309821      4.930960
  H      -4.350259     -2.227782      5.624839
  H      -4.064578     -1.578772      4.135159
  N      -4.938726     -0.889824      9.824717
  N      -6.803116     -4.303087      9.800749
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -13985.196546746491
  N      -4.052716     -4.961358      1.674094
  C      -4.089619     -6.265458      1.064104
  C      -2.743699     -7.023735      1.225185
  N      -2.347515     -7.311574      2.579834
  C      -3.185077     -8.175228      3.372976
  C      -3.951568     -7.438843      4.485853
  N      -4.675041     -6.300104      3.993867
  Mo     -4.278844     -4.251446      3.637050
  N      -2.442699     -4.819996      4.282654
  C      -1.250764     -5.213736      3.567161
  C      -1.185371     -6.720761      3.193622
  H      -0.349842     -4.961826      4.152586
  H      -1.206281     -4.609333      2.651814
  H      -0.973794     -7.299414      4.107361
  H      -0.297914     -6.833126      2.540898
  H      -4.641904     -8.135444      4.990095
  H      -3.230422     -7.121967      5.255634
  H      -3.899586     -8.670994      2.698070
  H      -2.585713     -8.976972      3.848572
  H      -4.313422     -6.182433     -0.013652
  H      -4.904990     -6.849039      1.510516
  H      -1.949587     -6.424565      0.752940
  H      -2.832904     -7.960796      0.637429
  C      -3.373130     -3.950889      1.113153
  C      -3.003784     -3.739471     -0.234818
  C      -2.376671     -2.547403     -0.548245
  C      -2.072303     -1.621700      0.461096
  C      -2.391513     -1.910043      1.791978
  C      -1.719847     -1.132272      2.863772
  O      -1.273652     -1.667992      3.889124
  C      -1.560730      0.348760      2.609773
  O      -2.151684      1.008596      1.800104
  Br     -0.257572      1.182414      3.857252
  N      -3.082185     -3.043255      2.092505
  C      -6.020606     -6.280807      3.865016
  C      -7.010010     -7.260001      4.020515
  C      -8.329216     -6.873540      3.762515
  C      -8.631116     -5.580027      3.346752
  C      -7.591426     -4.645746      3.207526
  C      -7.882725     -3.284536      2.712325
  O      -9.022520     -2.921584      2.386199
  C      -6.714964     -2.397919      2.658616
  O      -5.551517     -2.683746      3.012033
  Br     -7.037635     -0.604214      2.053315
  N      -6.324887     -5.008646      3.492874
  C      -2.625815     -4.899767      5.622757
  C      -1.718153     -5.175141      6.669869
  C      -2.203947     -5.144937      7.970355
  C      -3.554835     -4.868936      8.219898
  C      -4.405022     -4.620964      7.138819
  C      -5.877625     -4.494670      7.333644
  O      -6.711021     -4.694970      6.461654
  C      -6.341010     -4.337580      8.726715
  O      -4.881331     -1.970494     10.525189
  Br     -5.537361     -1.469001      7.465151
  N      -3.939342     -4.639173      5.879543
  H      -3.235754     -4.481944     -0.996516
  H      -2.101975     -2.330827     -1.581085
  H      -1.525044     -0.712366      0.229119
  H      -6.760978     -8.274663      4.325389
  H      -9.130963     -7.605041      3.876858
  H      -9.644027     -5.258987      3.112070
  H      -0.672339     -5.394295      6.458525
  H      -1.527294     -5.341002      8.803914
  H      -3.954196     -4.851201      9.232982
  N      -3.818610     -2.346314      4.745048
  H      -2.810613     -2.286691      4.933479
  H      -4.347276     -2.213544      5.629191
  H      -4.066760     -1.565536      4.135473
  N      -4.848521     -1.024627      9.874644
  N      -6.817763     -4.345198      9.788299
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.256329688826
  N      -4.055534     -4.961151      1.675340
  C      -4.088197     -6.273082      1.072745
  C      -2.743942     -7.034781      1.240406
  N      -2.348139     -7.314308      2.597184
  C      -3.184774     -8.173235      3.395707
  C      -3.949039     -7.429083      4.505020
  N      -4.672277     -6.293049      4.009741
  Mo     -4.275769     -4.247200      3.641288
  N      -2.434012     -4.806494      4.279396
  C      -1.247260     -5.205073      3.559505
  C      -1.183838     -6.717393      3.201130
  H      -0.339690     -4.954453      4.135169
  H      -1.206927     -4.609497      2.638383
  H      -0.968723     -7.286684      4.120326
  H      -0.298809     -6.837250      2.546062
  H      -4.638573     -8.124793      5.012251
  H      -3.228663     -7.106938      5.272864
  H      -3.902709     -8.668782      2.725028
  H      -2.587474     -8.973749      3.875043
  H      -4.307073     -6.197589     -0.006198
  H      -4.906034     -6.852576      1.520570
  H      -1.945818     -6.443936      0.764919
  H      -2.837908     -7.975801      0.659289
  C      -3.380149     -3.946199      1.110539
  C      -3.014724     -3.734955     -0.238046
  C      -2.390204     -2.542682     -0.553195
  C      -2.082896     -1.616537      0.454879
  C      -2.397479     -1.902961      1.784806
  C      -1.716138     -1.127802      2.851607
  O      -1.264526     -1.672216      3.872174
  C      -1.546998      0.352896      2.596197
  O      -2.133963      1.012589      1.783467
  Br     -0.241599      1.171678      3.850326
  N      -3.087250     -3.036886      2.086108
  C      -6.016456     -6.273722      3.874332
  C      -7.008766     -7.250040      4.031522
  C      -8.327932     -6.861391      3.769712
  C      -8.628567     -5.567911      3.350562
  C      -7.587648     -4.637797      3.207783
  C      -7.880940     -3.277978      2.712243
  O      -9.020435     -2.917341      2.369527
  C      -6.709841     -2.394761      2.646537
  O      -5.548689     -2.673320      3.012778
  Br     -7.019947     -0.615718      1.995152
  N      -6.319833     -5.001075      3.493441
  C      -2.619121     -4.887265      5.619519
  C      -1.713911     -5.169059      6.664320
  C      -2.202198     -5.150087      7.963805
  C      -3.556787     -4.876768      8.213471
  C      -4.399246     -4.615866      7.131117
  C      -5.876099     -4.494123      7.323446
  O      -6.692654     -4.678337      6.432344
  C      -6.350285     -4.351925      8.714025
  O      -4.901753     -2.060925     10.521038
  Br     -5.554094     -1.476016      7.472011
  N      -3.934513     -4.631134      5.870879
  H      -3.247905     -4.479332     -0.999539
  H      -2.122991     -2.323962     -1.586594
  H      -1.536443     -0.707602      0.220011
  H      -6.761590     -8.266591      4.335597
  H      -9.131594     -7.589922      3.888295
  H      -9.640733     -5.242156      3.113679
  H      -0.669392     -5.388598      6.447212
  H      -1.524949     -5.356965      8.795329
  H      -3.966708     -4.874348      9.221969
  N      -3.824011     -2.331939      4.749314
  H      -2.818479     -2.265908      4.947469
  H      -4.359875     -2.201151      5.631784
  H      -4.068456     -1.552997      4.140146
  N      -4.854248     -1.102231      9.893479
  N      -6.822334     -4.393802      9.775284
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.256362863649
  N      -4.053447     -4.959968      1.675469
  C      -4.082656     -6.262970      1.059875
  C      -2.735566     -7.017653      1.224349
  N      -2.347039     -7.308994      2.580158
  C      -3.185190     -8.175864      3.366946
  C      -3.958819     -7.442979      4.477735
  N      -4.681582     -6.303600      3.983040
  Mo     -4.291940     -4.251660      3.642182
  N      -2.457615     -4.820901      4.282980
  C      -1.261931     -5.212132      3.573699
  C      -1.188747     -6.718131      3.200748
  H      -0.366920     -4.954398      4.166163
  H      -1.214075     -4.607619      2.658647
  H      -0.979655     -7.296664      4.114931
  H      -0.298225     -6.827132      2.551631
  H      -4.652998     -8.140757      4.974936
  H      -3.242253     -7.127784      5.252388
  H      -3.897917     -8.671230      2.689671
  H      -2.586232     -8.977079      3.844714
  H      -4.301053     -6.174368     -0.018780
  H      -4.898105     -6.850753      1.499021
  H      -1.940649     -6.413612      0.760895
  H      -2.820152     -7.951801      0.631977
  C      -3.375843     -3.946349      1.119179
  C      -2.993865     -3.738969     -0.226543
  C      -2.357685     -2.551347     -0.542953
  C      -2.060547     -1.624076      0.467107
  C      -2.401007     -1.906872      1.798285
  C      -1.738535     -1.125893      2.875063
  O      -1.305814     -1.651894      3.909538
  C      -1.575809      0.355159      2.619067
  O      -2.162190      1.025096      1.811153
  Br     -0.267323      1.182966      3.864160
  N      -3.093913     -3.037534      2.101043
  C      -6.025138     -6.292817      3.846633
  C      -7.008715     -7.278759      3.990177
  C      -8.327967     -6.900814      3.726662
  C      -8.635252     -5.607700      3.317298
  C      -7.599905     -4.666409      3.188690
  C      -7.899009     -3.303108      2.700986
  O      -9.036767     -2.943807      2.391483
  C      -6.734424     -2.411020      2.657576
  O      -5.572284     -2.688364      3.020096
  Br     -7.068251     -0.614172      2.066210
  N      -6.334282     -5.022107      3.478603
  C      -2.639596     -4.907349      5.625081
  C      -1.733422     -5.189476      6.671778
  C      -2.218595     -5.161972      7.973204
  C      -3.567250     -4.879720      8.225402
  C      -4.417064     -4.628704      7.144180
  C      -5.886424     -4.477470      7.338110
  O      -6.716955     -4.681296      6.464974
  C      -6.346226     -4.303700      8.727015
  O      -4.690918     -1.889000     10.535635
  Br     -5.489053     -1.432856      7.508161
  N      -3.954033     -4.644560      5.883776
  H      -3.221894     -4.483670     -0.985079
  H      -2.060703     -2.343765     -1.575527
  H      -1.504735     -0.717935      0.236391
  H      -6.756119     -8.292328      4.292663
  H      -9.126290     -7.637763      3.831625
  H      -9.648732     -5.294506      3.080592
  H      -0.687564     -5.406665      6.461853
  H      -1.546353     -5.365579      8.807901
  H      -3.959894     -4.861680      9.243019
  N      -3.838445     -2.348836      4.755885
  H      -2.826564     -2.278543      4.920733
  H      -4.348890     -2.228338      5.649377
  H      -4.107501     -1.556122      4.157614
  N      -4.688979     -0.953292      9.867477
  N      -6.827047     -4.288074      9.788301
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.256884072413
  N      -4.055027     -4.961515      1.683670
  C      -4.081874     -6.271764      1.079756
  C      -2.735774     -7.027878      1.252387
  N      -2.347243     -7.307210      2.610832
  C      -3.185903     -8.167458      3.405013
  C      -3.959129     -7.424450      4.509471
  N      -4.680129     -6.288308      4.007404
  Mo     -4.286351     -4.239888      3.648429
  N      -2.447987     -4.798809      4.287063
  C      -1.256936     -5.198468      3.575253
  C      -1.187317     -6.710439      3.222469
  H      -0.355710     -4.937470      4.156762
  H      -1.214741     -4.606585      2.651718
  H      -0.978647     -7.277237      4.144239
  H      -0.297360     -6.830260      2.574282
  H      -4.653243     -8.119326      5.011683
  H      -3.243327     -7.103153      5.282398
  H      -3.898997     -8.666941      2.731399
  H      -2.588355     -8.965417      3.889336
  H      -4.297218     -6.193652     -0.000007
  H      -4.899303     -6.854918      1.522531
  H      -1.938617     -6.431094      0.782767
  H      -2.822881     -7.967963      0.669132
  C      -3.383990     -3.946963      1.117297
  C      -3.011023     -3.745545     -0.231403
  C      -2.383240     -2.556468     -0.555512
  C      -2.083716     -1.622721      0.448202
  C      -2.412424     -1.899143      1.780379
  C      -1.743397     -1.112343      2.847781
  O      -1.300508     -1.639134      3.879007
  C      -1.582519      0.368006      2.583908
  O      -2.168556      1.026104      1.767917
  Br     -0.285614      1.204739      3.834849
  N      -3.101685     -3.030469      2.090606
  C      -6.021890     -6.278191      3.854451
  C      -7.008005     -7.262653      3.996596
  C      -8.325340     -6.885381      3.718544
  C      -8.629058     -5.594506      3.297066
  C      -7.592267     -4.655923      3.169829
  C      -7.888089     -3.296369      2.670594
  O      -9.022921     -2.942831      2.326390
  C      -6.723045     -2.403321      2.630877
  O      -5.567613     -2.671959      3.021386
  Br     -7.042790     -0.620821      1.990205
  N      -6.328009     -5.009636      3.471620
  C      -2.634286     -4.885682      5.628537
  C      -1.734814     -5.178493      6.676118
  C      -2.228688     -5.164287      7.974860
  C      -3.579836     -4.882689      8.221800
  C      -4.419120     -4.612247      7.138018
  C      -5.892653     -4.460116      7.322056
  O      -6.711814     -4.627375      6.430099
  C      -6.368433     -4.322035      8.709888
  O      -4.637396     -2.117294     10.547372
  Br     -5.440560     -1.452461      7.553261
  N      -3.949140     -4.622712      5.879867
  H      -3.240224     -4.495600     -0.986455
  H      -2.102082     -2.348981     -1.589540
  H      -1.535012     -0.715254      0.210062
  H      -6.757982     -8.275850      4.305060
  H      -9.125041     -7.620549      3.824085
  H      -9.640202     -5.279328      3.048838
  H      -0.689109     -5.398236      6.466377
  H      -1.560028     -5.380668      8.809500
  H      -3.985721     -4.878895      9.233349
  N      -3.834309     -2.327911      4.755303
  H      -2.823387     -2.254222      4.921360
  H      -4.342839     -2.209138      5.652093
  H      -4.104004     -1.541632      4.157531
  N      -4.614168     -1.142405      9.939305
  N      -6.857923     -4.350247      9.765706
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257057105038
  N      -4.058883     -4.959388      1.694262
  C      -4.083989     -6.272226      1.094752
  C      -2.739180     -7.029209      1.271911
  N      -2.352054     -7.303881      2.631524
  C      -3.191663     -8.160332      3.428557
  C      -3.963649     -7.412844      4.531475
  N      -4.682887     -6.276482      4.027496
  Mo     -4.286862     -4.231545      3.658923
  N      -2.444767     -4.783121      4.290727
  C      -1.258297     -5.189475      3.575879
  C      -1.190958     -6.705072      3.238820
  H      -0.352902     -4.922939      4.148442
  H      -1.222529     -4.608281      2.645363
  H      -0.984126     -7.263496      4.165969
  H      -0.300764     -6.832913      2.592490
  H      -4.658797     -8.105687      5.035159
  H      -3.247272     -7.090845      5.303322
  H      -3.906531     -8.659794      2.756891
  H      -2.595690     -8.957967      3.915155
  H      -4.296337     -6.197210      0.014349
  H      -4.903077     -6.853605      1.536800
  H      -1.940443     -6.436036      0.800816
  H      -2.828219     -7.971345      0.692312
  C      -3.392469     -3.944379      1.122337
  C      -3.020658     -3.750461     -0.227812
  C      -2.392812     -2.563555     -0.558961
  C      -2.092337     -1.624717      0.439905
  C      -2.422689     -1.892435      1.773048
  C      -1.756575     -1.098055      2.836851
  O      -1.314346     -1.619682      3.871173
  C      -1.596794      0.381166      2.565034
  O      -2.171875      1.031955      1.735544
  Br     -0.321342      1.230092      3.829569
  N      -3.113186     -3.021275      2.089740
  C      -6.022363     -6.270447      3.855717
  C      -7.008401     -7.256016      3.991154
  C      -8.323550     -6.882844      3.696968
  C      -8.625170     -5.594556      3.266033
  C      -7.588242     -4.655302      3.144539
  C      -7.881157     -3.300103      2.631616
  O      -9.010881     -2.952470      2.265039
  C      -6.717199     -2.404094      2.602912
  O      -5.571898     -2.660821      3.028250
  Br     -7.027126     -0.634172      1.923284
  N      -6.326633     -5.004403      3.461506
  C      -2.628954     -4.875896      5.632848
  C      -1.731728     -5.180010      6.679464
  C      -2.229156     -5.183642      7.976967
  C      -3.580406     -4.903879      8.224359
  C      -4.414752     -4.613053      7.142209
  C      -5.887542     -4.447016      7.321675
  O      -6.700591     -4.589491      6.419553
  C      -6.368441     -4.318364      8.708172
  O      -4.554159     -2.233882     10.538932
  Br     -5.413565     -1.446043      7.583025
  N      -3.942838     -4.611235      5.885424
  H      -3.249875     -4.505307     -0.978259
  H      -2.112121     -2.361624     -1.594699
  H      -1.543232     -0.718860      0.196503
  H      -6.759837     -8.267853      4.305696
  H      -9.123039     -7.618735      3.798406
  H      -9.633961     -5.281727      3.004894
  H      -0.685919     -5.398410      6.469637
  H      -1.562661     -5.413768      8.810246
  H      -3.989753     -4.914889      9.233905
  N      -3.842048     -2.314400      4.764288
  H      -2.831529     -2.232325      4.929729
  H      -4.347922     -2.199012      5.663200
  H      -4.117943     -1.531361      4.167071
  N      -4.525979     -1.239044      9.963332
  N      -6.861005     -4.359942      9.761616
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257223938161
  N      -4.059645     -4.958078      1.697528
  C      -4.080018     -6.272756      1.101601
  C      -2.736204     -7.030106      1.284736
  N      -2.351889     -7.301166      2.645558
  C      -3.192823     -8.155275      3.443805
  C      -3.965360     -7.405612      4.545022
  N      -4.684404     -6.270311      4.038253
  Mo     -4.290029     -4.223528      3.662749
  N      -2.445881     -4.771527      4.294270
  C      -1.260963     -5.182475      3.581220
  C      -1.192493     -6.699865      3.253222
  H      -0.354007     -4.911548      4.149349
  H      -1.228068     -4.608652      2.645925
  H      -0.987474     -7.253740      4.183257
  H      -0.300638     -6.829991      2.609784
  H      -4.660847     -8.098400      5.048800
  H      -3.249933     -7.082238      5.317288
  H      -3.908205     -8.654791      2.773069
  H      -2.598548     -8.952764      3.932349
  H      -4.286550     -6.200057      0.019963
  H      -4.901856     -6.853448      1.539776
  H      -1.935898     -6.439438      0.813061
  H      -2.826184     -7.973896      0.707834
  C      -3.396782     -3.941155      1.123959
  C      -3.026604     -3.750922     -0.227030
  C      -2.402646     -2.563357     -0.560619
  C      -2.102639     -1.621816      0.436190
  C      -2.431499     -1.886717      1.768797
  C      -1.766281     -1.089559      2.831326
  O      -1.331506     -1.605430      3.870960
  C      -1.598517      0.387917      2.552303
  O      -2.169994      1.038415      1.720479
  Br     -0.320740      1.236426      3.814392
  N      -3.121029     -3.015205      2.089320
  C      -6.021448     -6.267783      3.857819
  C      -7.007302     -7.254154      3.990025
  C      -8.321594     -6.884236      3.688582
  C      -8.623357     -5.597520      3.251848
  C      -7.586091     -4.658317      3.131187
  C      -7.877979     -3.308749      2.601408
  O      -9.006315     -2.967370      2.220189
  C      -6.713549     -2.413398      2.569739
  O      -5.575984     -2.659164      3.022899
  Br     -7.013302     -0.660043      1.845905
  N      -6.325224     -5.004416      3.454565
  C      -2.635134     -4.866461      5.635881
  C      -1.742413     -5.176564      6.683483
  C      -2.245199     -5.186526      7.978874
  C      -3.596626     -4.905212      8.222729
  C      -4.425899     -4.602742      7.141067
  C      -5.899465     -4.422721      7.316087
  O      -6.705914     -4.538416      6.404387
  C      -6.386259     -4.314048      8.702332
  O      -4.436577     -2.337430     10.555169
  Br     -5.349732     -1.463249      7.631801
  N      -3.949025     -4.598661      5.886171
  H      -3.255759     -4.508635     -0.975457
  H      -2.124205     -2.362115     -1.595679
  H      -1.556471     -0.715287      0.190889
  H      -6.758831     -8.264882      4.309316
  H      -9.120439     -7.621041      3.788101
  H      -9.631256     -5.287147      2.982665
  H      -0.695115     -5.390137      6.474312
  H      -1.583245     -5.421101      8.814120
  H      -4.008867     -4.922285      9.231898
  N      -3.853620     -2.305920      4.763684
  H      -2.842849     -2.212662      4.919125
  H      -4.349808     -2.201224      5.668762
  H      -4.143981     -1.522083      4.175405
  N      -4.412869     -1.330493      9.999865
  N      -6.878680     -4.376780      9.755378
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257306960018
  N      -4.065880     -4.947177      1.701209
  C      -4.088671     -6.258355      1.099958
  C      -2.749101     -7.022833      1.279993
  N      -2.363603     -7.299725      2.638840
  C      -3.203615     -8.154550      3.436722
  C      -3.965871     -7.409363      4.548627
  N      -4.687603     -6.270930      4.052285
  Mo     -4.295581     -4.223014      3.672385
  N      -2.444641     -4.769773      4.291071
  C      -1.266799     -5.185075      3.570438
  C      -1.201492     -6.702649      3.245025
  H      -0.354194     -4.911906      4.128241
  H      -1.242767     -4.616266      2.631799
  H      -0.995466     -7.257026      4.174261
  H      -0.311244     -6.833930      2.599661
  H      -4.658874     -8.104604      5.052971
  H      -3.244414     -7.090636      5.317251
  H      -3.927230     -8.644595      2.768266
  H      -2.611490     -8.958984      3.916134
  H      -4.291143     -6.179172      0.017937
  H      -4.915215     -6.837737      1.531003
  H      -1.946282     -6.435859      0.808295
  H      -2.847047     -7.964086      0.700446
  C      -3.401963     -3.928118      1.132374
  C      -3.028105     -3.739287     -0.218003
  C      -2.393899     -2.555829     -0.547732
  C      -2.089863     -1.618101      0.451969
  C      -2.429381     -1.880756      1.782659
  C      -1.770002     -1.087511      2.852849
  O      -1.360332     -1.600169      3.903291
  C      -1.579184      0.387585      2.572013
  O      -2.125625      1.046531      1.730581
  Br     -0.310394      1.224560      3.855664
  N      -3.128379     -3.004249      2.100338
  C      -6.022960     -6.272127      3.866128
  C      -7.009140     -7.258041      3.995428
  C      -8.323394     -6.889550      3.692037
  C      -8.624861     -5.604029      3.250907
  C      -7.586088     -4.666320      3.127078
  C      -7.874538     -3.326443      2.570584
  O      -9.000722     -2.991576      2.176858
  C      -6.707045     -2.435725      2.525713
  O      -5.582548     -2.663461      3.018944
  Br     -6.989692     -0.710142      1.733544
  N      -6.326100     -5.010323      3.455811
  C      -2.626224     -4.873140      5.633410
  C      -1.727799     -5.188784      6.674740
  C      -2.222383     -5.210638      7.972521
  C      -3.571857     -4.933247      8.226813
  C      -4.407500     -4.620140      7.154138
  C      -5.881218     -4.431482      7.335483
  O      -6.688558     -4.541279      6.424262
  C      -6.354879     -4.313282      8.724589
  O      -4.444709     -2.221945     10.552727
  Br     -5.415879     -1.445250      7.618599
  N      -3.937759     -4.604967      5.897384
  H      -3.261426     -4.494834     -0.967324
  H      -2.108141     -2.354861     -1.580366
  H      -1.536892     -0.714863      0.209909
  H      -6.761325     -8.267843      4.318702
  H      -9.121963     -7.626498      3.791849
  H      -9.631757     -5.295595      2.976014
  H      -0.680339     -5.392855      6.455505
  H      -1.557532     -5.451643      8.802231
  H      -3.975335     -4.965577      9.238254
  N      -3.881147     -2.308975      4.775632
  H      -2.874432     -2.203139      4.943545
  H      -4.387669     -2.211857      5.674993
  H      -4.174916     -1.525874      4.190382
  N      -4.433020     -1.238097      9.955998
  N      -6.819442     -4.372047      9.791187
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257428313531
  N      -4.068565     -4.947144      1.710372
  C      -4.089219     -6.259632      1.112327
  C      -2.747554     -7.019944      1.294787
  N      -2.362662     -7.293074      2.654743
  C      -3.201436     -8.148120      3.453323
  C      -3.968886     -7.402028      4.560892
  N      -4.690681     -6.265745      4.059573
  Mo     -4.301672     -4.214807      3.678953
  N      -2.454111     -4.759612      4.301526
  C      -1.272906     -5.173733      3.584600
  C      -1.202920     -6.691669      3.261802
  H      -0.363677     -4.894606      4.144870
  H      -1.249238     -4.606260      2.645223
  H      -0.996910     -7.244144      4.192421
  H      -0.311208     -6.821604      2.617988
  H      -4.662800     -8.096606      5.064767
  H      -3.250131     -7.081080      5.331013
  H      -3.921406     -8.643252      2.784411
  H      -2.607316     -8.949072      3.936447
  H      -4.292325     -6.183876      0.030107
  H      -4.913876     -6.840384      1.544680
  H      -1.946262     -6.431141      0.822757
  H      -2.841711     -7.962377      0.716752
  C      -3.409415     -3.927967      1.136718
  C      -3.035406     -3.745903     -0.214852
  C      -2.401008     -2.564202     -0.553294
  C      -2.100004     -1.620158      0.441089
  C      -2.441557     -1.875376      1.774260
  C      -1.780411     -1.074768      2.836997
  O      -1.364480     -1.578503      3.888996
  C      -1.592603      0.398526      2.545719
  O      -2.143835      1.053793      1.703318
  Br     -0.311862      1.242358      3.810693
  N      -3.138253     -2.998882      2.100000
  C      -6.023853     -6.272951      3.858243
  C      -7.007647     -7.263453      3.978617
  C      -8.319353     -6.901319      3.659460
  C      -8.620806     -5.618213      3.212297
  C      -7.584857     -4.675953      3.098236
  C      -7.873161     -3.336034      2.540982
  O      -8.994560     -3.007735      2.135396
  C      -6.712002     -2.436961      2.517420
  O      -5.594040     -2.658496      3.027540
  Br     -6.996425     -0.707637      1.730660
  N      -6.328127     -5.013922      3.442461
  C      -2.639059     -4.866082      5.644049
  C      -1.745613     -5.185914      6.688842
  C      -2.245796     -5.208241      7.984658
  C      -3.594790     -4.926430      8.233528
  C      -4.426825     -4.610742      7.156920
  C      -5.896939     -4.403239      7.328604
  O      -6.698573     -4.478954      6.408623
  C      -6.385092     -4.312437      8.714583
  O      -4.291713     -2.356642     10.560680
  Br     -5.302085     -1.444064      7.681614
  N      -3.950883     -4.594475      5.902702
  H      -3.267092     -4.505944     -0.958445
  H      -2.109279     -2.371246     -1.587730
  H      -1.545472     -0.718313      0.193562
  H      -6.759580     -8.270524      4.308416
  H      -9.116038     -7.641477      3.751948
  H      -9.625881     -5.315459      2.927663
  H      -0.698000     -5.393368      6.475216
  H      -1.585226     -5.451402      8.818403
  H      -3.998973     -4.954814      9.244657
  N      -3.880098     -2.301270      4.774762
  H      -2.869772     -2.190691      4.920003
  H      -4.365734     -2.204199      5.684551
  H      -4.192090     -1.519235      4.193448
  N      -4.272861     -1.348012     10.006088
  N      -6.871930     -4.383193      9.770398
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257487939240
  N      -4.068609     -4.946662      1.708691
  C      -4.092452     -6.258890      1.109553
  C      -2.750563     -7.020489      1.289780
  N      -2.363727     -7.294322      2.649252
  C      -3.201760     -8.150223      3.448265
  C      -3.967923     -7.404779      4.557001
  N      -4.690340     -6.268654      4.057074
  Mo     -4.301791     -4.217236      3.677532
  N      -2.455697     -4.763869      4.301118
  C      -1.273528     -5.176106      3.583863
  C      -1.203840     -6.693251      3.256566
  H      -0.364887     -4.898917      4.145913
  H      -1.248644     -4.605431      2.646464
  H      -0.997030     -7.248185      4.185606
  H      -0.312558     -6.821317      2.611840
  H      -4.660709     -8.099620      5.061774
  H      -3.248619     -7.083535      5.326434
  H      -3.922154     -8.645103      2.779326
  H      -2.607062     -8.951826      3.929903
  H      -4.298225     -6.183259      0.027821
  H      -4.916278     -6.839254      1.544148
  H      -1.949851     -6.431575      0.816682
  H      -2.844890     -7.962892      0.711614
  C      -3.407757     -3.927985      1.136621
  C      -3.032045     -3.744328     -0.213955
  C      -2.398982     -2.561697     -0.549717
  C      -2.099584     -1.618448      0.445641
  C      -2.439603     -1.876147      1.778077
  C      -1.779487     -1.076106      2.841926
  O      -1.365886     -1.580422      3.894994
  C      -1.588496      0.396883      2.550009
  O      -2.141151      1.052774      1.709510
  Br     -0.303305      1.238078      3.812575
  N      -3.135871     -3.000252      2.101342
  C      -6.024101     -6.275220      3.858406
  C      -7.007797     -7.266025      3.979344
  C      -8.319554     -6.903413      3.660764
  C      -8.620811     -5.620518      3.212823
  C      -7.585357     -4.677966      3.099193
  C      -7.872775     -3.338528      2.541493
  O      -8.994121     -3.010183      2.135218
  C      -6.712151     -2.438867      2.519204
  O      -5.592908     -2.661053      3.025721
  Br     -6.997502     -0.708740      1.734485
  N      -6.328645     -5.015757      3.444742
  C      -2.640281     -4.868934      5.643343
  C      -1.746114     -5.183971      6.689044
  C      -2.244938     -5.200981      7.985370
  C      -3.593901     -4.918586      8.233963
  C      -4.426437     -4.608346      7.156668
  C      -5.896140     -4.403232      7.329783
  O      -6.697968     -4.477884      6.409705
  C      -6.385359     -4.316707      8.716020
  O      -4.298762     -2.330097     10.570304
  Br     -5.302291     -1.447409      7.685919
  N      -3.951613     -4.596789      5.901406
  H      -3.261833     -4.503969     -0.959154
  H      -2.107135     -2.367445     -1.582923
  H      -1.546817     -0.715806      0.200052
  H      -6.759521     -8.272874      4.309395
  H      -9.116365     -7.643482      3.753227
  H      -9.626140     -5.318309      2.927663
  H      -0.699149     -5.393606      6.475218
  H      -1.582923     -5.439163      8.819444
  H      -3.996622     -4.938479      9.247063
  N      -3.879587     -2.305046      4.773499
  H      -2.867921     -2.194871      4.916316
  H      -4.365254     -2.208193      5.684280
  H      -4.193240     -1.522843      4.192217
  N      -4.281742     -1.326096     10.007926
  N      -6.869455     -4.387607      9.772650
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257578165139
  N      -4.073061     -4.943067      1.710347
  C      -4.104082     -6.254677      1.109679
  C      -2.761793     -7.018395      1.282880
  N      -2.367750     -7.293527      2.640364
  C      -3.202040     -8.151076      3.442272
  C      -3.963093     -7.407587      4.555308
  N      -4.688829     -6.272283      4.060082
  Mo     -4.304642     -4.217498      3.679507
  N      -2.459658     -4.767383      4.302561
  C      -1.277358     -5.175692      3.581713
  C      -1.207389     -6.691218      3.245771
  H      -0.368456     -4.901285      4.144536
  H      -1.253458     -4.599126      2.647858
  H      -0.996476     -7.250596      4.171345
  H      -0.318154     -6.814698      2.597459
  H      -4.651983     -8.103841      5.063521
  H      -3.240881     -7.085763      5.321734
  H      -3.924601     -8.645475      2.775097
  H      -2.605075     -8.953848      3.919328
  H      -4.316763     -6.179360      0.029234
  H      -4.925474     -6.834157      1.549868
  H      -1.963328     -6.429817      0.805601
  H      -2.858247     -7.960565      0.704915
  C      -3.410427     -3.925108      1.139645
  C      -3.030610     -3.740215     -0.209318
  C      -2.395891     -2.557612     -0.542255
  C      -2.099616     -1.615046      0.453627
  C      -2.440100     -1.874716      1.785791
  C      -1.777627     -1.078529      2.849343
  O      -1.368845     -1.584996      3.904056
  C      -1.576392      0.393021      2.556565
  O      -2.128714      1.052137      1.719499
  Br     -0.281247      1.224519      3.817135
  N      -3.137008     -2.999265      2.106045
  C      -6.022446     -6.280621      3.861969
  C      -7.005026     -7.273484      3.982616
  C      -8.316250     -6.912748      3.659185
  C      -8.617577     -5.631861      3.204650
  C      -7.584301     -4.687357      3.093407
  C      -7.870470     -3.350543      2.528692
  O      -8.989844     -3.027335      2.110315
  C      -6.713422     -2.446475      2.515344
  O      -5.595288     -2.664502      3.027077
  Br     -6.998663     -0.716692      1.728879
  N      -6.328648     -5.021957      3.447795
  C      -2.642275     -4.872736      5.644638
  C      -1.748094     -5.186093      6.689807
  C      -2.244295     -5.196553      7.987174
  C      -3.592653     -4.910540      8.236772
  C      -4.425494     -4.603585      7.160084
  C      -5.894645     -4.392314      7.334273
  O      -6.696706     -4.448270      6.412487
  C      -6.385486     -4.318679      8.719984
  O      -4.303757     -2.302810     10.580854
  Br     -5.292086     -1.436197      7.693475
  N      -3.952898     -4.597720      5.902728
  H      -3.256584     -4.499753     -0.956294
  H      -2.098660     -2.363805     -1.573905
  H      -1.545582     -0.712977      0.209662
  H      -6.755769     -8.278727      4.316981
  H      -9.112576     -7.653506      3.751226
  H      -9.622718     -5.333166      2.913680
  H      -0.702613     -5.401468      6.473380
  H      -1.580352     -5.431597      8.819713
  H      -3.993516     -4.921465      9.250165
  N      -3.881696     -2.307935      4.775233
  H      -2.868399     -2.198900      4.912285
  H      -4.365215     -2.205857      5.687541
  H      -4.197603     -1.529260      4.191768
  N      -4.281167     -1.303674     10.009710
  N      -6.864692     -4.392135      9.778570
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257635707881
  N      -4.078691     -4.938391      1.713780
  C      -4.114717     -6.249491      1.111732
  C      -2.773313     -7.016323      1.281276
  N      -2.375145     -7.292653      2.637432
  C      -3.207097     -8.150993      3.441274
  C      -3.962916     -7.408999      4.558727
  N      -4.690664     -6.273490      4.068270
  Mo     -4.309479     -4.218073      3.683678
  N      -2.463947     -4.767229      4.304245
  C      -1.283567     -5.174094      3.579199
  C      -1.214127     -6.689295      3.240627
  H      -0.373116     -4.901424      4.140283
  H      -1.261577     -4.595710      2.646482
  H      -1.000421     -7.249921      4.164880
  H      -0.326491     -6.811441      2.589747
  H      -4.648726     -8.106208      5.069470
  H      -3.237660     -7.087761      5.322133
  H      -3.932830     -8.642999      2.775888
  H      -2.609148     -8.955672      3.913960
  H      -4.331044     -6.173425      0.032095
  H      -4.935544     -6.827515      1.554995
  H      -1.974867     -6.429737      0.801404
  H      -2.873014     -7.958446      0.704008
  C      -3.414230     -3.921040      1.144153
  C      -3.027471     -3.737487     -0.202890
  C      -2.389651     -2.556124     -0.533569
  C      -2.097140     -1.612824      0.462439
  C      -2.442099     -1.871527      1.793973
  C      -1.782677     -1.075736      2.859696
  O      -1.378609     -1.584069      3.915683
  C      -1.572499      0.394538      2.566297
  O      -2.114796      1.054790      1.723036
  Br     -0.282463      1.220433      3.834399
  N      -3.141638     -2.995230      2.111174
  C      -6.023159     -6.284776      3.864015
  C      -7.004741     -7.279186      3.982024
  C      -8.314349     -6.921950      3.648285
  C      -8.615018     -5.643397      3.187010
  C      -7.583382     -4.696879      3.079687
  C      -7.867094     -3.363673      2.506941
  O      -8.981811     -3.046418      2.072798
  C      -6.712965     -2.456368      2.499738
  O      -5.600866     -2.666209      3.027081
  Br     -6.993970     -0.732309      1.699358
  N      -6.329944     -5.027085      3.446194
  C      -2.642959     -4.873349      5.646819
  C      -1.747034     -5.184287      6.692162
  C      -2.240435     -5.193858      7.990383
  C      -3.589271     -4.909737      8.240814
  C      -4.423349     -4.604545      7.163728
  C      -5.891223     -4.387631      7.337714
  O      -6.689573     -4.426236      6.411979
  C      -6.383450     -4.319628      8.723015
  O      -4.254318     -2.283508     10.578290
  Br     -5.283685     -1.426466      7.710446
  N      -3.953274     -4.598670      5.905647
  H      -3.249879     -4.497671     -0.949889
  H      -2.088150     -2.363658     -1.562868
  H      -1.541904     -0.711340      0.220207
  H      -6.755315     -8.282953      4.320548
  H      -9.110145     -7.663560      3.738523
  H      -9.618618     -5.348323      2.887726
  H      -0.702178     -5.400557      6.474525
  H      -1.573229     -5.426302      8.822000
  H      -3.989266     -4.917981      9.253889
  N      -3.892707     -2.309044      4.781536
  H      -2.879104     -2.196236      4.914996
  H      -4.375026     -2.208543      5.695069
  H      -4.212810     -1.532811      4.196846
  N      -4.237279     -1.288168     10.000550
  N      -6.853682     -4.393160      9.785264
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257681572915
  N      -4.083162     -4.935747      1.718005
  C      -4.121624     -6.246690      1.115403
  C      -2.780450     -7.014447      1.282502
  N      -2.379511     -7.290793      2.637836
  C      -3.209488     -8.149309      3.443745
  C      -3.962292     -7.407593      4.563599
  N      -4.691491     -6.272287      4.074771
  Mo     -4.313013     -4.215971      3.687384
  N      -2.466754     -4.765088      4.305877
  C      -1.287676     -5.171388      3.578722
  C      -1.218096     -6.686369      3.239124
  H      -0.376643     -4.899885      4.139622
  H      -1.265919     -4.591815      2.646739
  H      -1.002278     -7.246939      4.162883
  H      -0.331586     -6.807856      2.586506
  H      -4.646372     -8.105135      5.076473
  H      -3.234843     -7.086330      5.325052
  H      -3.937079     -8.641191      2.780392
  H      -2.610125     -8.953970      3.914544
  H      -4.340696     -6.169546      0.036412
  H      -4.941690     -6.824070      1.560884
  H      -1.982487     -6.428517      0.800921
  H      -2.882024     -7.956775      0.706007
  C      -3.418227     -3.919293      1.147557
  C      -3.026613     -3.738200     -0.198127
  C      -2.386710     -2.557760     -0.528863
  C      -2.097177     -1.612734      0.465946
  C      -2.445015     -1.869871      1.797254
  C      -1.786623     -1.074146      2.863594
  O      -1.386681     -1.582604      3.921572
  C      -1.575122      0.396017      2.571511
  O      -2.111988      1.056323      1.724657
  Br     -0.294524      1.223326      3.849243
  N      -3.146328     -2.992521      2.114277
  C      -6.022769     -6.286539      3.865457
  C      -7.002640     -7.282842      3.981289
  C      -8.310750     -6.930179      3.637706
  C      -8.611583     -5.653866      3.170037
  C      -7.581808     -4.704782      3.067451
  C      -7.865009     -3.373770      2.488456
  O      -8.975973     -3.062862      2.040904
  C      -6.714575     -2.461548      2.491778
  O      -5.606417     -2.666084      3.029990
  Br     -6.995683     -0.738703      1.688266
  N      -6.330525     -5.030269      3.444346
  C      -2.644185     -4.872316      5.648717
  C      -1.749202     -5.189131      6.692021
  C      -2.242307     -5.199674      7.990274
  C      -3.590385     -4.911888      8.241998
  C      -4.423707     -4.602227      7.165973
  C      -5.890910     -4.374856      7.339580
  O      -6.687642     -4.394236      6.412078
  C      -6.382508     -4.312994      8.724792
  O      -4.210246     -2.294910     10.570341
  Br     -5.266321     -1.410110      7.722881
  N      -3.954439     -4.595995      5.908042
  H      -3.245536     -4.500259     -0.944172
  H      -2.079012     -2.368608     -1.557887
  H      -1.540304     -0.711982      0.223688
  H      -6.752474     -8.285132      4.323612
  H      -9.105440     -7.673249      3.725454
  H      -9.613774     -5.362944      2.862404
  H      -0.704812     -5.407994      6.473885
  H      -1.575250     -5.435532      8.820025
  H      -3.990689     -4.918673      9.255007
  N      -3.898290     -2.306281      4.786120
  H      -2.883896     -2.192659      4.915322
  H      -4.377598     -2.202586      5.700591
  H      -4.220218     -1.532650      4.199394
  N      -4.192127     -1.297507      9.995566
  N      -6.847229     -4.385028      9.789624
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257732794116
  N      -4.086951     -4.934466      1.719159
  C      -4.124818     -6.245092      1.115457
  C      -2.783818     -7.012443      1.281718
  N      -2.382372     -7.289272      2.636659
  C      -3.211189     -8.148298      3.443022
  C      -3.962559     -7.407425      4.564666
  N      -4.692661     -6.271946      4.076964
  Mo     -4.316393     -4.215714      3.687563
  N      -2.469015     -4.764843      4.305998
  C      -1.290506     -5.170217      3.578785
  C      -1.220650     -6.684749      3.237095
  H      -0.379543     -4.901735      4.141555
  H      -1.266269     -4.588559      2.648214
  H      -1.002999     -7.245603      4.160187
  H      -0.335098     -6.805279      2.582919
  H      -4.645697     -8.105341      5.078145
  H      -3.233696     -7.086919      5.324932
  H      -3.939953     -8.639844      2.780970
  H      -2.610565     -8.952600      3.912732
  H      -4.344604     -6.165553      0.036842
  H      -4.944612     -6.822641      1.561101
  H      -1.985827     -6.426548      0.800348
  H      -2.886556     -7.954604      0.705307
  C      -3.420344     -3.918878      1.148556
  C      -3.024244     -3.739112     -0.195739
  C      -2.381753     -2.559422     -0.525439
  C      -2.093752     -1.613974      0.469337
  C      -2.444777     -1.870719      1.800450
  C      -1.786865     -1.076889      2.868936
  O      -1.386673     -1.588782      3.924941
  C      -1.576407      0.393615      2.581835
  O      -2.107935      1.055327      1.731996
  Br     -0.307890      1.221082      3.870416
  N      -3.148616     -2.992280      2.115905
  C      -6.023198     -6.288069      3.866733
  C      -7.001457     -7.285354      3.982595
  C      -8.308833     -6.936868      3.633156
  C      -8.610866     -5.662022      3.162246
  C      -7.582444     -4.710761      3.062409
  C      -7.867180     -3.380924      2.480687
  O      -8.976623     -3.074318      2.027606
  C      -6.719234     -2.465556      2.488461
  O      -5.611422     -2.668045      3.029190
  Br     -7.004279     -0.742321      1.687800
  N      -6.332195     -5.032452      3.444397
  C      -2.646673     -4.870532      5.648837
  C      -1.751460     -5.187074      6.692800
  C      -2.244675     -5.196799      7.990964
  C      -3.593086     -4.910077      8.241443
  C      -4.426547     -4.599784      7.165299
  C      -5.893364     -4.366029      7.337216
  O      -6.687356     -4.367982      6.407754
  C      -6.382896     -4.309766      8.723681
  O      -4.172203     -2.299043     10.560933
  Br     -5.253040     -1.400306      7.727739
  N      -3.957670     -4.594822      5.908093
  H      -3.240894     -4.501949     -0.941286
  H      -2.070861     -2.371642     -1.554171
  H      -1.535211     -0.713530      0.227976
  H      -6.750001     -8.287049      4.325890
  H      -9.102225     -7.681410      3.719454
  H      -9.612087     -5.373985      2.849370
  H      -0.706272     -5.404251      6.476798
  H      -1.576853     -5.431395      8.821031
  H      -3.995507     -4.917547      9.252680
  N      -3.903655     -2.304742      4.787938
  H      -2.889313     -2.192040      4.915535
  H      -4.380907     -2.198894      5.702156
  H      -4.224115     -1.532460      4.199271
  N      -4.156276     -1.300803      9.986789
  N      -6.840054     -4.379718      9.792030
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257784184048
  N      -4.088383     -4.935892      1.719963
  C      -4.122546     -6.247009      1.116354
  C      -2.781422     -7.012815      1.285205
  N      -2.382574     -7.288175      2.641113
  C      -3.211512     -8.146771      3.447389
  C      -3.964729     -7.404751      4.567509
  N      -4.694318     -6.269693      4.077116
  Mo     -4.318603     -4.214753      3.686571
  N      -2.470241     -4.762616      4.305979
  C      -1.290935     -5.168800      3.581784
  C      -1.220831     -6.683700      3.241381
  H      -0.381289     -4.902008      4.147790
  H      -1.262365     -4.587036      2.651374
  H      -1.003261     -7.243015      4.165400
  H      -0.335238     -6.805139      2.587409
  H      -4.648847     -8.101831      5.080721
  H      -3.236348     -7.083796      5.328066
  H      -3.939463     -8.639975      2.785831
  H      -2.610142     -8.949162      3.919446
  H      -4.340413     -6.165925      0.037459
  H      -4.942865     -6.825229      1.560280
  H      -1.982664     -6.426639      0.805417
  H      -2.883521     -7.955437      0.709303
  C      -3.420100     -3.921306      1.148573
  C      -3.019665     -3.744258     -0.194371
  C      -2.377261     -2.564385     -0.524077
  C      -2.092151     -1.617062      0.470067
  C      -2.445848     -1.872555      1.800671
  C      -1.791503     -1.076919      2.870938
  O      -1.388452     -1.589659      3.925625
  C      -1.592257      0.395064      2.588534
  O      -2.119593      1.053546      1.732906
  Br     -0.347852      1.233894      3.893332
  N      -3.150727     -2.993230      2.115735
  C      -6.024482     -6.287546      3.864721
  C      -7.001350     -7.285622      3.980151
  C      -8.307920     -6.940875      3.624970
  C      -8.610782     -5.667087      3.151988
  C      -7.583473     -4.713669      3.056218
  C      -7.870071     -3.383269      2.475784
  O      -8.978114     -3.079713      2.018454
  C      -6.724239     -2.465012      2.489739
  O      -5.615769     -2.668229      3.028991
  Br     -7.014524     -0.738431      1.699048
  N      -6.334444     -5.032276      3.442272
  C      -2.650071     -4.867616      5.648261
  C      -1.756787     -5.188383      6.692169
  C      -2.253115     -5.200427      7.989470
  C      -3.601132     -4.911982      8.239124
  C      -4.432634     -4.597729      7.162156
  C      -5.898765     -4.354847      7.330330
  O      -6.690202     -4.342039      6.399565
  C      -6.387191     -4.300006      8.717619
  O      -4.101995     -2.326998     10.539293
  Br     -5.237735     -1.387117      7.743566
  N      -3.961399     -4.591565      5.906615
  H      -3.233226     -4.508969     -0.938663
  H      -2.065658     -2.377974     -1.552613
  H      -1.534643     -0.715656      0.229421
  H      -6.749168     -8.286999      4.323872
  H      -9.099943     -7.687036      3.708839
  H      -9.610810     -5.380894      2.834714
  H      -0.710840     -5.405591      6.479476
  H      -1.587386     -5.438479      8.819526
  H      -4.007059     -4.921162      9.249505
  N      -3.907005     -2.300485      4.789039
  H      -2.892418     -2.189676      4.914998
  H      -4.381931     -2.194255      5.704081
  H      -4.226310     -1.527703      4.199679
  N      -4.089669     -1.323353      9.974067
  N      -6.836356     -4.364329      9.789793
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257830977767
  N      -4.088099     -4.938969      1.716143
  C      -4.116460     -6.250503      1.112712
  C      -2.774489     -7.013238      1.284847
  N      -2.379056     -7.287315      2.641963
  C      -3.208517     -8.146249      3.446770
  C      -3.965090     -7.404135      4.564733
  N      -4.694573     -6.269740      4.071987
  Mo     -4.319879     -4.215666      3.681205
  N      -2.471004     -4.762819      4.304755
  C      -1.288968     -5.168458      3.585502
  C      -1.217857     -6.683162      3.243587
  H      -0.381550     -4.903475      4.156059
  H      -1.255379     -4.585289      2.656071
  H      -1.000491     -7.242866      4.167427
  H      -0.331860     -6.803548      2.590117
  H      -4.650333     -8.101083      5.076463
  H      -3.238301     -7.082517      5.326503
  H      -3.934636     -8.640980      2.784365
  H      -2.606856     -8.946932      3.921395
  H      -4.331054     -6.168990      0.033197
  H      -4.937112     -6.830592      1.553520
  H      -1.975427     -6.425855      0.807339
  H      -2.874198     -7.956004      0.708709
  C      -3.417690     -3.924635      1.145889
  C      -3.015479     -3.747092     -0.196186
  C      -2.372950     -2.566595     -0.524281
  C      -2.088274     -1.620281      0.470976
  C      -2.443421     -1.876959      1.800924
  C      -1.790519     -1.082207      2.873345
  O      -1.382492     -1.598310      3.924760
  C      -1.602267      0.391261      2.597078
  O      -2.128174      1.048242      1.739081
  Br     -0.375398      1.237043      3.913737
  N      -3.149193     -2.997466      2.114052
  C      -6.025545     -6.287727      3.863618
  C      -7.002034     -7.285516      3.981860
  C      -8.309638     -6.941206      3.629886
  C      -8.614085     -5.667248      3.158482
  C      -7.586931     -4.713395      3.061287
  C      -7.876337     -3.381674      2.484919
  O      -8.986884     -3.077184      2.034300
  C      -6.730568     -2.463524      2.496763
  O      -5.617386     -2.671470      3.024344
  Br     -7.027306     -0.732890      1.718223
  N      -6.336839     -5.031857      3.443415
  C      -2.655342     -4.865674      5.645923
  C      -1.763686     -5.183956      6.692619
  C      -2.263770     -5.197133      7.988191
  C      -3.612334     -4.910942      8.234548
  C      -4.441794     -4.596248      7.156244
  C      -5.906693     -4.347639      7.320726
  O      -6.695107     -4.320096      6.388192
  C      -6.395098     -4.298713      8.708995
  O      -4.060707     -2.339746     10.523540
  Br     -5.225543     -1.383948      7.746688
  N      -3.967083     -4.590662      5.902311
  H      -3.227669     -4.511692     -0.941046
  H      -2.060696     -2.379314     -1.553418
  H      -1.530357     -0.718515      0.231928
  H      -6.749141     -8.287239      4.324217
  H      -9.100907     -7.687977      3.714629
  H      -9.614605     -5.380392      2.843193
  H      -0.716439     -5.398433      6.484202
  H      -1.599644     -5.433359      8.820711
  H      -4.021186     -4.921511      9.243980
  N      -3.908429     -2.298214      4.784049
  H      -2.893676     -2.188962      4.910346
  H      -4.381309     -2.191418      5.699247
  H      -4.226608     -1.523983      4.195305
  N      -4.050700     -1.334295      9.961789
  N      -6.837419     -4.360902      9.784081
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257877253314
  N      -4.085359     -4.943250      1.711784
  C      -4.107946     -6.255546      1.109860
  C      -2.764683     -7.014862      1.286196
  N      -2.373313     -7.286764      2.644912
  C      -3.203876     -8.146196      3.447619
  C      -3.965652     -7.403633      4.561559
  N      -4.694546     -6.270340      4.065382
  Mo     -4.319770     -4.216505      3.675416
  N      -2.471089     -4.762776      4.304271
  C      -1.285028     -5.168446      3.591157
  C      -1.212946     -6.683170      3.248614
  H      -0.380634     -4.903182      4.166260
  H      -1.247057     -4.584719      2.662120
  H      -0.997254     -7.243408      4.172606
  H      -0.325764     -6.802946      2.596775
  H      -4.652702     -8.100358      5.071054
  H      -3.242060     -7.080585      5.325767
  H      -3.926700     -8.643211      2.783167
  H      -2.602706     -8.945166      3.925968
  H      -4.318641     -6.175944      0.029369
  H      -4.928974     -6.837595      1.547485
  H      -1.965511     -6.425904      0.810858
  H      -2.860402     -7.958042      0.709902
  C      -3.412760     -3.929267      1.142914
  C      -3.009862     -3.751750     -0.198977
  C      -2.368662     -2.570394     -0.526282
  C      -2.085494     -1.624131      0.469836
  C      -2.442018     -1.880803      1.799227
  C      -1.793063     -1.083550      2.872858
  O      -1.377286     -1.600467      3.921005
  C      -1.620050      0.391815      2.600264
  O      -2.145880      1.044659      1.739089
  Br     -0.412742      1.249038      3.928810
  N      -3.146673     -3.001921      2.111539
  C      -6.026746     -6.287706      3.860950
  C      -7.003679     -7.284881      3.981692
  C      -8.312670     -6.938532      3.635769
  C      -8.617685     -5.663807      3.167116
  C      -7.590213     -4.710632      3.067273
  C      -7.881489     -3.376626      2.497021
  O      -8.994846     -3.069315      2.054985
  C      -6.735305     -2.459391      2.506425
  O      -5.617212     -2.673856      3.020109
  Br     -7.036918     -0.722683      1.743679
  N      -6.338762     -5.031081      3.443553
  C      -2.660686     -4.864651      5.644179
  C      -1.772008     -5.181890      6.693849
  C      -2.276988     -5.196781      7.987664
  C      -3.626202     -4.912158      8.230224
  C      -4.452375     -4.596373      7.149830
  C      -5.915505     -4.339515      7.309131
  O      -6.701381     -4.295821      6.375240
  C      -6.406152     -4.297185      8.696903
  O      -4.017096     -2.362023     10.503818
  Br     -5.212496     -1.378506      7.754318
  N      -3.972264     -4.589688      5.897531
  H      -3.221858     -4.515970     -0.944357
  H      -2.059176     -2.381398     -1.554813
  H      -1.529318     -0.721429      0.232096
  H      -6.751049     -8.286973      4.322983
  H      -9.103954     -7.685046      3.722431
  H      -9.619171     -5.374635      2.856788
  H      -0.723995     -5.395673      6.488728
  H      -1.616380     -5.433644      8.822473
  H      -4.037373     -4.925253      9.238542
  N      -3.906592     -2.296660      4.777555
  H      -2.891763     -2.189916      4.905009
  H      -4.377594     -2.188972      5.693690
  H      -4.223388     -1.520781      4.190278
  N      -4.005543     -1.353366      9.947833
  N      -6.843599     -4.357900      9.774148
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257914384856
  N      -4.082647     -4.946498      1.705575
  C      -4.100553     -6.259092      1.105214
  C      -2.755817     -7.014975      1.284964
  N      -2.367591     -7.285532      2.644871
  C      -3.199061     -8.146411      3.444804
  C      -3.965283     -7.405023      4.556020
  N      -4.694701     -6.272677      4.058636
  Mo     -4.320520     -4.218793      3.668912
  N      -2.471977     -4.763066      4.302939
  C      -1.282200     -5.167498      3.594114
  C      -1.208443     -6.681999      3.250996
  H      -0.380309     -4.900226      4.171864
  H      -1.242667     -4.583632      2.665168
  H      -0.994481     -7.243247      4.174879
  H      -0.319848     -6.800629      2.600948
  H      -4.653008     -8.102792      5.063267
  H      -3.244632     -7.080650      5.322578
  H      -3.918940     -8.644215      2.777663
  H      -2.598882     -8.944981      3.924984
  H      -4.308003     -6.182614      0.023803
  H      -4.921434     -6.843090      1.540465
  H      -1.957030     -6.424156      0.811469
  H      -2.846899     -7.958267      0.708076
  C      -3.407833     -3.932401      1.139848
  C      -3.004113     -3.752924     -0.201753
  C      -2.361836     -2.571422     -0.526589
  C      -2.079338     -1.627001      0.471498
  C      -2.438291     -1.884715      1.799485
  C      -1.792492     -1.087248      2.874493
  O      -1.372422     -1.606516      3.920463
  C      -1.629896      0.389505      2.605569
  O      -2.151438      1.039526      1.739732
  Br     -0.443782      1.254055      3.949102
  N      -3.143490     -3.006288      2.109380
  C      -6.028377     -6.288824      3.859751
  C      -7.006371     -7.284812      3.984385
  C      -8.317418     -6.934496      3.648013
  C      -8.622905     -5.658697      3.183075
  C      -7.594657     -4.707254      3.076997
  C      -7.887002     -3.371809      2.511491
  O      -9.004086     -3.060454      2.079706
  C      -6.739311     -2.456950      2.513411
  O      -5.616407     -2.677109      3.013283
  Br     -7.043625     -0.716143      1.760391
  N      -6.340910     -5.031291      3.444478
  C      -2.664845     -4.865456      5.641844
  C      -1.778161     -5.180779      6.694069
  C      -2.286289     -5.199450      7.985950
  C      -3.636775     -4.917845      8.226097
  C      -4.460046     -4.601300      7.144567
  C      -5.921599     -4.340014      7.301903
  O      -6.706180     -4.285025      6.367623
  C      -6.413717     -4.301790      8.689721
  O      -3.992437     -2.350199     10.486574
  Br     -5.212413     -1.374905      7.752685
  N      -3.976283     -4.591631      5.893049
  H      -3.216650     -4.515266     -0.949133
  H      -2.049806     -2.381018     -1.555054
  H      -1.521181     -0.724908      0.235740
  H      -6.754199     -8.287452      4.324297
  H      -9.109450     -7.679808      3.738881
  H      -9.626222     -5.366512      2.880528
  H      -0.729627     -5.392703      6.490157
  H      -1.627642     -5.435726      8.822688
  H      -4.047973     -4.933063      9.234776
  N      -3.908150     -2.297397      4.770389
  H      -2.893732     -2.190606      4.900549
  H      -4.378872     -2.190075      5.686669
  H      -4.224646     -1.519595      4.184833
  N      -3.982792     -1.344397      9.926091
  N      -6.845926     -4.359787      9.769121
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257944134917
  N      -4.079418     -4.948352      1.702802
  C      -4.095685     -6.261545      1.105067
  C      -2.749819     -7.015371      1.287390
  N      -2.363529     -7.284282      2.648126
  C      -3.196086     -8.146070      3.446197
  C      -3.965707     -7.405284      4.555066
  N      -4.695184     -6.273693      4.056463
  Mo     -4.320487     -4.219005      3.665904
  N      -2.472668     -4.761502      4.304086
  C      -1.280680     -5.165819      3.597474
  C      -1.205578     -6.680440      3.256135
  H      -0.380182     -4.895045      4.175589
  H      -1.241872     -4.583426      2.667565
  H      -0.993887     -7.241491      4.180673
  H      -0.315399     -6.799350      2.608256
  H      -4.653875     -8.103895      5.060728
  H      -3.247626     -7.079866      5.323792
  H      -3.913676     -8.644465      2.776865
  H      -2.597055     -8.944754      3.927609
  H      -4.301656     -6.188990      0.023046
  H      -4.916390     -6.846062      1.540134
  H      -1.951477     -6.423261      0.814448
  H      -2.837260     -7.959249      0.710696
  C      -3.403501     -3.934700      1.138333
  C      -2.999601     -3.755681     -0.203696
  C      -2.357121     -2.574693     -0.528635
  C      -2.076030     -1.629498      0.469265
  C      -2.437549     -1.885221      1.796736
  C      -1.797103     -1.083238      2.871934
  O      -1.374574     -1.600252      3.918216
  C      -1.643071      0.394572      2.602194
  O      -2.160844      1.040071      1.730927
  Br     -0.474935      1.268891      3.956154
  N      -3.141588     -3.007479      2.107164
  C      -6.029273     -6.288776      3.859005
  C      -7.008295     -7.283853      3.985273
  C      -8.320241     -6.930411      3.654552
  C      -8.625120     -5.653997      3.191285
  C      -7.596007     -4.704416      3.080475
  C      -7.887983     -3.368624      2.516437
  O      -9.006851     -3.054614      2.091065
  C      -6.739799     -2.454857      2.514442
  O      -5.615149     -2.677379      3.009004
  Br     -7.044379     -0.711600      1.766664
  N      -6.341069     -5.031433      3.442777
  C      -2.667728     -4.865417      5.642614
  C      -1.783534     -5.181973      6.696684
  C      -2.294460     -5.203805      7.987255
  C      -3.646237     -4.923473      8.224495
  C      -4.466342     -4.604200      7.141703
  C      -5.926397     -4.335488      7.296383
  O      -6.708319     -4.263248      6.360882
  C      -6.422170     -4.305712      8.682522
  O      -3.965049     -2.371113     10.472445
  Br     -5.196265     -1.372380      7.756478
  N      -3.979112     -4.591074      5.891103
  H      -3.213473     -4.517438     -0.951505
  H      -2.044785     -2.384316     -1.555962
  H      -1.518337     -0.727526      0.233676
  H      -6.756933     -8.286582      4.325267
  H      -9.113272     -7.674331      3.748563
  H      -9.629578     -5.359936      2.893950
  H      -0.734814     -5.393241      6.493015
  H      -1.638388     -5.441626      8.825400
  H      -4.057296     -4.941293      9.232614
  N      -3.907637     -2.297993      4.765264
  H      -2.893074     -2.189816      4.896060
  H      -4.376848     -2.189432      5.682710
  H      -4.225155     -1.520274      4.180821
  N      -3.951161     -1.363219      9.915304
  N      -6.854891     -4.366726      9.761609
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257970119683
  N      -4.076816     -4.948969      1.700451
  C      -4.092792     -6.262418      1.104704
  C      -2.746076     -7.014577      1.288655
  N      -2.361146     -7.282710      2.649886
  C      -3.194683     -8.145492      3.446141
  C      -3.966632     -7.405917      4.553959
  N      -4.696548     -6.274709      4.055210
  Mo     -4.321725     -4.219675      3.663559
  N      -2.474524     -4.759657      4.304754
  C      -1.281755     -5.163172      3.598052
  C      -1.204662     -6.677879      3.259666
  H      -0.381763     -4.888518      4.174995
  H      -1.245194     -4.582844      2.666887
  H      -0.995048     -7.237854      4.185298
  H      -0.312873     -6.797517      2.614037
  H      -4.654529     -8.105771      5.058418
  H      -3.250303     -7.080128      5.324305
  H      -3.910646     -8.643650      2.774938
  H      -2.596527     -8.944673      3.927613
  H      -4.298683     -6.192707      0.022440
  H      -4.912899     -6.846925      1.540873
  H      -1.948325     -6.421002      0.816411
  H      -2.830388     -7.958771      0.711956
  C      -3.399753     -3.935789      1.137378
  C      -2.993809     -3.756852     -0.204419
  C      -2.349494     -2.576814     -0.528597
  C      -2.070733     -1.630799      0.469336
  C      -2.436076     -1.885027      1.795771
  C      -1.800665     -1.080343      2.871457
  O      -1.377623     -1.596537      3.917879
  C      -1.651667      0.398148      2.602193
  O      -2.162037      1.039912      1.723810
  Br     -0.506094      1.280152      3.970423
  N      -3.140240     -3.007671      2.105623
  C      -6.030729     -6.288822      3.858812
  C      -7.010337     -7.283097      3.986932
  C      -8.322881     -6.927757      3.659869
  C      -8.627547     -5.650944      3.197816
  C      -7.597730     -4.702667      3.082819
  C      -7.889384     -3.367175      2.518885
  O      -9.009535     -3.051525      2.096709
  C      -6.740582     -2.454269      2.512531
  O      -5.614362     -2.677137      3.003954
  Br     -7.045796     -0.710190      1.766273
  N      -6.341759     -5.031874      3.440639
  C      -2.669525     -4.866347      5.643231
  C      -1.786823     -5.186039      6.697689
  C      -2.298986     -5.212266      7.987530
  C      -3.651925     -4.932886      8.223728
  C      -4.469604     -4.609661      7.140646
  C      -5.929071     -4.337481      7.295502
  O      -6.710179     -4.257218      6.360016
  C      -6.425634     -4.308891      8.681296
  O      -3.935799     -2.366087     10.457441
  Br     -5.189071     -1.368010      7.756757
  N      -3.981289     -4.591722      5.890426
  H      -3.207925     -4.517951     -0.952889
  H      -2.033072     -2.387475     -1.555128
  H      -1.511748     -0.729299      0.234314
  H      -6.759159     -8.286081      4.326363
  H      -9.116724     -7.670605      3.756346
  H      -9.632979     -5.356152      2.904241
  H      -0.737955     -5.396276      6.493453
  H      -1.644069     -5.452632      8.825753
  H      -4.063022     -4.953783      9.231538
  N      -3.910722     -2.299727      4.763045
  H      -2.896589     -2.189572      4.894015
  H      -4.379411     -2.191776      5.680975
  H      -4.228869     -1.521875      4.179205
  N      -3.924493     -1.359320      9.897833
  N      -6.858524     -4.368293      9.760408
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257470114489
  N      -4.075993     -4.946821      1.701541
  C      -4.094575     -6.259145      1.104326
  C      -2.749505     -7.013257      1.286894
  N      -2.365076     -7.282830      2.647963
  C      -3.198700     -8.145094      3.444408
  C      -3.967980     -7.405638      4.553873
  N      -4.697016     -6.273465      4.056104
  Mo     -4.320415     -4.220522      3.664782
  N      -2.473696     -4.760851      4.304037
  C      -1.282813     -5.165642      3.595814
  C      -1.207435     -6.679879      3.257326
  H      -0.382627     -4.892205      4.172488
  H      -1.245790     -4.585082      2.665083
  H      -0.997778     -7.239768      4.182795
  H      -0.316416     -6.800651      2.611072
  H      -4.656075     -8.104504      5.059215
  H      -3.249772     -7.081269      5.322649
  H      -3.916138     -8.641657      2.774480
  H      -2.600862     -8.944820      3.924622
  H      -4.301295     -6.186436      0.022534
  H      -4.915240     -6.842505      1.540831
  H      -1.951028     -6.420445      0.815124
  H      -2.836009     -7.956593      0.709761
  C      -3.396034     -3.935653      1.138367
  C      -2.987095     -3.759329     -0.202626
  C      -2.339450     -2.581458     -0.526800
  C      -2.060720     -1.635134      0.470884
  C      -2.429837     -1.887104      1.797100
  C      -1.798470     -1.080485      2.874028
  O      -1.380070     -1.594375      3.923757
  C      -1.654181      0.398114      2.605350
  O      -2.157105      1.039067      1.726215
  Br     -0.528112      1.286167      3.975974
  N      -3.136572     -3.007383      2.106594
  C      -6.030882     -6.286377      3.862293
  C      -7.010614     -7.279297      3.992747
  C      -8.322263     -6.923138      3.668712
  C      -8.626007     -5.645906      3.208678
  C      -7.595732     -4.698231      3.091944
  C      -7.888156     -3.361218      2.533258
  O      -9.007424     -3.043306      2.120654
  C      -6.739862     -2.449748      2.521367
  O      -5.612456     -2.674155      3.004968
  Br     -7.049553     -0.702565      1.783389
  N      -6.340581     -5.028969      3.445651
  C      -2.664980     -4.866303      5.643093
  C      -1.777880     -5.188781      6.690181
  C      -2.285371     -5.212857      7.980699
  C      -3.636219     -4.930835      8.222847
  C      -4.458191     -4.609985      7.144402
  C      -5.915949     -4.345685      7.301779
  O      -6.691906     -4.273371      6.371048
  C      -6.419943     -4.312360      8.683469
  O      -4.010794     -2.355946     10.399008
  Br     -5.206187     -1.380847      7.732044
  N      -3.975610     -4.592662      5.893961
  H      -3.200882     -4.521023     -0.950316
  H      -2.020487     -2.394641     -1.553125
  H      -1.500707     -0.734272      0.236422
  H      -6.760023     -8.282555      4.331120
  H      -9.116150     -7.665242      3.766628
  H      -9.630741     -5.350004      2.918784
  H      -0.730331     -5.400259      6.482658
  H      -1.629150     -5.455097      8.814240
  H      -4.044498     -4.952501      9.230318
  N      -3.909205     -2.300179      4.765960
  H      -2.902465     -2.194734      4.910314
  H      -4.389108     -2.184284      5.670738
  H      -4.213819     -1.526182      4.177580
  N      -3.980152     -1.360065      9.839086
  N      -6.862376     -4.379803      9.759871
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257440046042
  N      -4.071835     -4.947996      1.698645
  C      -4.092600     -6.260741      1.101892
  C      -2.748355     -7.016168      1.285806
  N      -2.365780     -7.285788      2.647815
  C      -3.200780     -8.147686      3.443451
  C      -3.970044     -7.407450      4.552842
  N      -4.697233     -6.274558      4.054321
  Mo     -4.317099     -4.224532      3.660096
  N      -2.472320     -4.764575      4.304499
  C      -1.281384     -5.169464      3.596288
  C      -1.207729     -6.684148      3.257806
  H      -0.380880     -4.898225      4.173431
  H      -1.242981     -4.588197      2.665952
  H      -0.999566     -7.243644      4.184038
  H      -0.316534     -6.807005      2.612219
  H      -4.658823     -8.105393      5.058236
  H      -3.251648     -7.083723      5.321581
  H      -3.917880     -8.643791      2.772724
  H      -2.603252     -8.947592      3.923814
  H      -4.299932     -6.188102      0.020214
  H      -4.913571     -6.842617      1.539789
  H      -1.948889     -6.424002      0.814896
  H      -2.834718     -7.959751      0.708908
  C      -3.391111     -3.937663      1.134201
  C      -2.985046     -3.761416     -0.207589
  C      -2.340636     -2.582286     -0.531504
  C      -2.059937     -1.635282      0.465265
  C      -2.424768     -1.887363      1.791171
  C      -1.797761     -1.076572      2.869100
  O      -1.380288     -1.589976      3.920031
  C      -1.653915      0.400667      2.597926
  O      -2.154135      1.037153      1.710340
  Br     -0.528879      1.290618      3.968159
  N      -3.130180     -3.008308      2.101082
  C      -6.032010     -6.283733      3.860564
  C      -7.013742     -7.274012      3.992457
  C      -8.325450     -6.915348      3.668060
  C      -8.627621     -5.637483      3.208015
  C      -7.595493     -4.691848      3.090416
  C      -7.886520     -3.354377      2.536538
  O      -9.007567     -3.032789      2.129265
  C      -6.736200     -2.445901      2.520008
  O      -5.606910     -2.673274      2.997208
  Br     -7.046391     -0.697274      1.790137
  N      -6.339558     -5.025007      3.443108
  C      -2.665019     -4.865584      5.643519
  C      -1.772350     -5.181136      6.688449
  C      -2.276608     -5.200862      7.979867
  C      -3.628769     -4.921172      8.223182
  C      -4.455113     -4.608442      7.145299
  C      -5.912416     -4.363400      7.309152
  O      -6.689209     -4.294952      6.370038
  C      -6.421468     -4.346759      8.701498
  O      -4.036319     -2.359931     10.443590
  Br     -5.215309     -1.368275      7.737341
  N      -3.976141     -4.594972      5.893310
  H      -3.199533     -4.523668     -0.955569
  H      -2.026983     -2.394871     -1.558426
  H      -1.503615     -0.732814      0.230036
  H      -6.764134     -8.277840      4.331358
  H      -9.120678     -7.655671      3.766423
  H      -9.632368     -5.339141      2.919142
  H      -0.725200     -5.391562      6.478932
  H      -1.616901     -5.436749      8.812926
  H      -4.037154     -4.937693      9.231748
  N      -3.904896     -2.305073      4.758382
  H      -2.898452     -2.198169      4.910867
  H      -4.395518     -2.190566      5.657522
  H      -4.207702     -1.531579      4.165748
  N      -4.012780     -1.337419      9.885591
  N      -6.873948     -4.415115      9.779883
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14001.645554366734
  N      -4.069098     -4.952756      1.701810
  C      -4.089468     -6.263084      1.105026
  C      -2.742189     -7.013239      1.285273
  N      -2.356614     -7.283926      2.644836
  C      -3.193043     -8.147880      3.437775
  C      -3.965113     -7.409489      4.546009
  N      -4.693331     -6.276337      4.048364
  Mo     -4.314492     -4.222425      3.659448
  N      -2.465596     -4.766741      4.307570
  C      -1.274585     -5.169496      3.597879
  C      -1.199509     -6.683174      3.256516
  H      -0.370935     -4.896596      4.170989
  H      -1.240211     -4.587816      2.667408
  H      -0.993950     -7.244002      4.181615
  H      -0.306416     -6.804970      2.612966
  H      -4.654303     -8.110560      5.048284
  H      -3.248354     -7.086693      5.317883
  H      -3.907781     -8.646743      2.764314
  H      -2.594940     -8.947492      3.917902
  H      -4.298239     -6.189944      0.024287
  H      -4.909756     -6.846923      1.541986
  H      -1.946299     -6.415202      0.813955
  H      -2.824578     -7.956567      0.706295
  C      -3.393629     -3.940102      1.136671
  C      -2.997391     -3.754829     -0.209537
  C      -2.357063     -2.571630     -0.533600
  C      -2.073538     -1.628665      0.463609
  C      -2.436451     -1.885795      1.791392
  C      -1.810008     -1.078862      2.872061
  O      -1.391344     -1.592883      3.916306
  C      -1.651916      0.398608      2.600769
  O      -2.176491      1.031516      1.702759
  Br     -0.458130      1.281876      3.969909
  N      -3.136682     -3.011014      2.104052
  C      -6.029312     -6.285987      3.854712
  C      -7.008367     -7.279818      3.982665
  C      -8.324261     -6.924447      3.658754
  C      -8.631204     -5.646740      3.197482
  C      -7.599324     -4.700523      3.082083
  C      -7.891537     -3.365062      2.515035
  O      -9.021744     -3.047703      2.086081
  C      -6.739440     -2.454950      2.505970
  O      -5.606815     -2.686632      2.999766
  Br     -7.043751     -0.709564      1.762103
  N      -6.339761     -5.030385      3.435461
  C      -2.666848     -4.870124      5.647224
  C      -1.777848     -5.190539      6.703126
  C      -2.288475     -5.222856      8.000178
  C      -3.643207     -4.946456      8.237314
  C      -4.467096     -4.614897      7.152657
  C      -5.933839     -4.334362      7.321909
  O      -6.741463     -4.249815      6.393765
  C      -6.387245     -4.295159      8.710544
  O      -4.008434     -2.385530     10.477985
  Br     -5.218877     -1.371487      7.746596
  N      -3.980896     -4.594509      5.895035
  H      -3.216027     -4.510665     -0.960789
  H      -2.054348     -2.375633     -1.560994
  H      -1.520130     -0.723426      0.225271
  H      -6.754284     -8.283464      4.319109
  H      -9.118773     -7.667304      3.753729
  H      -9.639187     -5.351189      2.904320
  H      -0.728238     -5.396650      6.492566
  H      -1.631558     -5.465699      8.840493
  H      -4.055479     -4.971294      9.246907
  N      -3.910137     -2.309127      4.759454
  H      -2.888277     -2.194405      4.905961
  H      -4.399317     -2.193163      5.668184
  H      -4.224811     -1.526531      4.164654
  N      -3.996120     -1.364776      9.936209
  N      -6.798664     -4.255329      9.768731
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257496950957
  N      -4.074756     -4.951235      1.699301
  C      -4.093650     -6.265053      1.104585
  C      -2.745734     -7.016331      1.286257
  N      -2.358618     -7.282553      2.647296
  C      -3.190600     -8.145774      3.444745
  C      -3.961787     -7.405404      4.553616
  N      -4.693329     -6.274693      4.055933
  Mo     -4.319802     -4.218141      3.663751
  N      -2.473762     -4.757008      4.305875
  C      -1.281901     -5.160383      3.596255
  C      -1.202486     -6.674976      3.256421
  H      -0.380164     -4.884910      4.170958
  H      -1.247685     -4.580265      2.665130
  H      -0.990376     -7.235652      4.180892
  H      -0.310995     -6.792588      2.609629
  H      -4.648421     -8.105818      5.058722
  H      -3.244999     -7.079356      5.323560
  H      -3.907531     -8.644898      2.774359
  H      -2.590681     -8.944661      3.925912
  H      -4.302885     -6.195999      0.022888
  H      -4.912559     -6.848968      1.544227
  H      -1.949418     -6.421457      0.812836
  H      -2.829787     -7.961499      0.710357
  C      -3.399338     -3.937455      1.136138
  C      -2.995072     -3.755602     -0.204039
  C      -2.352257     -2.573448     -0.527893
  C      -2.073560     -1.627529      0.469270
  C      -2.437843     -1.883664      1.795432
  C      -1.799236     -1.081763      2.869583
  O      -1.373246     -1.601122      3.912988
  C      -1.645375      0.397240      2.602682
  O      -2.153624      1.044719      1.730030
  Br     -0.495357      1.267971      3.970565
  N      -3.140368     -3.008572      2.104148
  C      -6.028074     -6.289369      3.863712
  C      -7.006840     -7.283946      3.995440
  C      -8.320713     -6.929570      3.673125
  C      -8.627819     -5.653434      3.208832
  C      -7.598535     -4.705929      3.088077
  C      -7.890735     -3.373166      2.514583
  O      -9.012151     -3.058500      2.089197
  C      -6.741473     -2.459311      2.508161
  O      -5.611555     -2.678149      3.003630
  Br     -7.049860     -0.717602      1.759259
  N      -6.340517     -5.033474      3.442984
  C      -2.668701     -4.865751      5.644676
  C      -1.788674     -5.190870      6.701829
  C      -2.305224     -5.224371      7.990601
  C      -3.658697     -4.941256      8.225158
  C      -4.471540     -4.606255      7.139304
  C      -5.938522     -4.316097      7.281395
  O      -6.722938     -4.214472      6.340598
  C      -6.437175     -4.297356      8.664237
  O      -3.927858     -2.372211     10.461715
  Br     -5.188245     -1.348040      7.757399
  N      -3.981137     -4.589348      5.890431
  H      -3.210292     -4.515936     -0.952150
  H      -2.036269     -2.382282     -1.553919
  H      -1.515379     -0.724495      0.234156
  H      -6.754179     -8.287304      4.332764
  H      -9.114341     -7.672351      3.773360
  H      -9.635020     -5.360452      2.916494
  H      -0.739085     -5.402653      6.500174
  H      -1.650430     -5.469968      8.832191
  H      -4.070013     -4.962020      9.234151
  N      -3.911363     -2.294785      4.763648
  H      -2.891423     -2.180180      4.901244
  H      -4.395068     -2.178063      5.680696
  H      -4.227951     -1.519995      4.171642
  N      -3.905251     -1.371643      9.908853
  N      -6.876284     -4.392587      9.742975
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.253243039062
  N      -4.067306     -4.945296      1.696854
  C      -4.088517     -6.259447      1.099770
  C      -2.745796     -7.017041      1.289064
  N      -2.368437     -7.284882      2.653626
  C      -3.206871     -8.144554      3.448438
  C      -3.979021     -7.404112      4.555019
  N      -4.704566     -6.270971      4.054200
  Mo     -4.322178     -4.219913      3.657922
  N      -2.479906     -4.759823      4.306000
  C      -1.288894     -5.168091      3.601740
  C      -1.213770     -6.683587      3.269564
  H      -0.389890     -4.891112      4.176720
  H      -1.253462     -4.591014      2.668819
  H      -1.012324     -7.240273      4.199928
  H      -0.318305     -6.809554      2.630273
  H      -4.668577     -8.101953      5.059086
  H      -3.262265     -7.080631      5.325481
  H      -3.921262     -8.641327      2.776060
  H      -2.612082     -8.945215      3.932191
  H      -4.293257     -6.187084      0.016431
  H      -4.911263     -6.840210      1.534862
  H      -1.945280     -6.426038      0.819388
  H      -2.830066     -7.961234      0.713350
  C      -3.385910     -3.936404      1.132126
  C      -2.973328     -3.768878     -0.209156
  C      -2.324697     -2.593091     -0.535354
  C      -2.052830     -1.638846      0.458966
  C      -2.426433     -1.884221      1.783583
  C      -1.818049     -1.064128      2.866825
  O      -1.420625     -1.563205      3.932781
  C      -1.680512      0.411663      2.591121
  O      -2.147459      1.036607      1.684433
  Br     -0.628367      1.332287      3.994937
  N      -3.130058     -3.003812      2.097394
  C      -6.037262     -6.278476      3.855794
  C      -7.021080     -7.266840      3.986352
  C      -8.329326     -6.906911      3.655592
  C      -8.625402     -5.629299      3.191907
  C      -7.590355     -4.686497      3.072941
  C      -7.876295     -3.349181      2.517043
  O      -8.993628     -3.030734      2.108521
  C      -6.725561     -2.444933      2.490606
  O      -5.606207     -2.667596      2.981062
  Br     -7.022837     -0.699341      1.750214
  N      -6.338207     -5.022641      3.429056
  C      -2.674963     -4.862314      5.644507
  C      -1.776404     -5.182364      6.677648
  C      -2.269377     -5.204138      7.971301
  C      -3.617231     -4.925596      8.220426
  C      -4.454152     -4.610186      7.153323
  C      -5.899128     -4.381908      7.348119
  O      -6.655711     -4.354014      6.442935
  C      -6.420842     -4.352008      8.731079
  O      -3.953818     -2.381337     10.471710
  Br     -5.206877     -1.384965      7.741915
  N      -3.986065     -4.587030      5.898053
  H      -3.186388     -4.533412     -0.955406
  H      -1.999820     -2.413730     -1.562555
  H      -1.497499     -0.737156      0.222684
  H      -6.774152     -8.267864      4.334503
  H      -9.126321     -7.644717      3.753901
  H      -9.626633     -5.330101      2.900929
  H      -0.731255     -5.386792      6.455864
  H      -1.609346     -5.442839      8.797564
  H      -4.018544     -4.953158      9.228299
  N      -3.916537     -2.316509      4.760245
  H      -2.922468     -2.215062      4.913418
  H      -4.406662     -2.218979      5.656533
  H      -4.216096     -1.539217      4.179785
  N      -3.951007     -1.360251      9.899305
  N      -6.891518     -4.356550      9.795420
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257777967376
  N      -4.069789     -4.948111      1.699799
  C      -4.089127     -6.260309      1.101457
  C      -2.745101     -7.015349      1.286602
  N      -2.364489     -7.285551      2.648809
  C      -3.200652     -8.146901      3.443759
  C      -3.971013     -7.407532      4.553689
  N      -4.699096     -6.274361      4.056265
  Mo     -4.318231     -4.223277      3.662097
  N      -2.472097     -4.763339      4.306630
  C      -1.282817     -5.168562      3.597561
  C      -1.207852     -6.683186      3.260864
  H      -0.380317     -4.895091      4.170861
  H      -1.248076     -4.589837      2.665368
  H      -1.001331     -7.241842      4.187712
  H      -0.315096     -6.805707      2.617392
  H      -4.659328     -8.106763      5.057980
  H      -3.252602     -7.084209      5.323066
  H      -3.917740     -8.642481      2.772534
  H      -2.603680     -8.947264      3.924110
  H      -4.294742     -6.185994      0.019478
  H      -4.911004     -6.842854      1.536828
  H      -1.944973     -6.422928      0.817177
  H      -2.831095     -7.958377      0.708921
  C      -3.391484     -3.936099      1.136473
  C      -2.983822     -3.758929     -0.205100
  C      -2.339695     -2.579270     -0.528887
  C      -2.063140     -1.631164      0.468448
  C      -2.431666     -1.883535      1.794247
  C      -1.810287     -1.070037      2.873614
  O      -1.398554     -1.577856      3.928527
  C      -1.666526      0.408806      2.600293
  O      -2.165340      1.041991      1.707115
  Br     -0.548574      1.309167      3.980005
  N      -3.133377     -3.006551      2.103735
  C      -6.032467     -6.284189      3.862536
  C      -7.014581     -7.274354      3.994301
  C      -8.325219     -6.916332      3.670918
  C      -8.626564     -5.638911      3.209907
  C      -7.593499     -4.694714      3.088400
  C      -7.881493     -3.360232      2.524015
  O      -9.000812     -3.039724      2.114871
  C      -6.730264     -2.454727      2.498407
  O      -5.606092     -2.675479      2.992428
  Br     -7.033516     -0.717322      1.736557
  N      -6.338540     -5.027259      3.440119
  C      -2.667916     -4.868501      5.645407
  C      -1.778689     -5.190956      6.691738
  C      -2.286377     -5.215519      7.983533
  C      -3.638342     -4.934498      8.225343
  C      -4.461241     -4.610663      7.146962
  C      -5.919209     -4.351869      7.308286
  O      -6.701538     -4.275817      6.364838
  C      -6.423693     -4.334906      8.695806
  O      -3.963655     -2.369121     10.434635
  Br     -5.198758     -1.367717      7.738890
  N      -3.978626     -4.592312      5.895318
  H      -3.197611     -4.520647     -0.953288
  H      -2.023152     -2.391728     -1.555896
  H      -1.507853     -0.727885      0.233359
  H      -6.765270     -8.277607      4.334356
  H      -9.120491     -7.656556      3.770031
  H      -9.630437     -5.341100      2.920205
  H      -0.730264     -5.398330      6.482700
  H      -1.630064     -5.457862      8.817615
  H      -4.048546     -4.957704      9.234290
  N      -3.914020     -2.308584      4.765421
  H      -2.909773     -2.199357      4.918155
  H      -4.403962     -2.202741      5.666000
  H      -4.217999     -1.533025      4.177058
  N      -3.946366     -1.356317      9.879687
  N      -6.866930     -4.362169      9.772692
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.256924707452
  N      -4.071401     -4.947899      1.700858
  C      -4.095173     -6.260964      1.107033
  C      -2.749438     -7.015195      1.288962
  N      -2.363280     -7.280600      2.650025
  C      -3.195242     -8.144301      3.446245
  C      -3.963973     -7.404883      4.555643
  N      -4.694116     -6.273725      4.058337
  Mo     -4.321774     -4.218320      3.664315
  N      -2.478241     -4.755676      4.307895
  C      -1.286852     -5.159429      3.596765
  C      -1.206906     -6.674286      3.258516
  H      -0.385362     -4.882398      4.170654
  H      -1.253923     -4.579599      2.665841
  H      -0.995397     -7.234632      4.183556
  H      -0.315792     -6.793271      2.611607
  H      -4.651211     -8.105787      5.059966
  H      -3.247181     -7.080614      5.325227
  H      -3.913029     -8.641611      2.776352
  H      -2.596639     -8.944187      3.926175
  H      -4.304701     -6.192195      0.025815
  H      -4.915380     -6.841936      1.548007
  H      -1.952020     -6.422076      0.814832
  H      -2.834780     -7.960872      0.714493
  C      -3.394669     -3.934900      1.136456
  C      -2.986040     -3.759354     -0.205047
  C      -2.338073     -2.581246     -0.531354
  C      -2.060491     -1.631671      0.463272
  C      -2.431140     -1.881177      1.789194
  C      -1.795117     -1.078021      2.863385
  O      -1.358972     -1.602239      3.898222
  C      -1.648602      0.401422      2.601117
  O      -2.140410      1.042295      1.714120
  Br     -0.538657      1.281859      3.995804
  N      -3.137830     -3.002937      2.101641
  C      -6.031340     -6.288912      3.861023
  C      -7.010788     -7.283377      3.992772
  C      -8.328514     -6.932026      3.657530
  C      -8.637327     -5.657287      3.187431
  C      -7.606511     -4.708100      3.072636
  C      -7.902505     -3.374088      2.503447
  O      -9.029859     -3.065625      2.061904
  C      -6.750225     -2.451105      2.518559
  O      -5.613860     -2.671261      3.004806
  Br     -7.066951     -0.699360      1.802423
  N      -6.344756     -5.034110      3.433111
  C      -2.668484     -4.866683      5.647050
  C      -1.782674     -5.191446      6.699925
  C      -2.290519     -5.225344      7.991695
  C      -3.642285     -4.945050      8.231565
  C      -4.461682     -4.614034      7.147959
  C      -5.928319     -4.332568      7.298941
  O      -6.713801     -4.254241      6.374818
  C      -6.420160     -4.284528      8.674932
  O      -3.909913     -2.357706     10.477371
  Br     -5.209611     -1.363040      7.755445
  N      -3.979700     -4.594079      5.897486
  H      -3.200619     -4.522586     -0.951987
  H      -2.017886     -2.395414     -1.556020
  H      -1.498988     -0.731072      0.226344
  H      -6.756880     -8.284960      4.337926
  H      -9.123470     -7.675456      3.755273
  H      -9.647498     -5.366455      2.887525
  H      -0.735073     -5.401762      6.492244
  H      -1.630736     -5.470401      8.830588
  H      -4.047300     -4.966752      9.240881
  N      -3.912677     -2.295008      4.761390
  H      -2.886856     -2.176798      4.902202
  H      -4.401408     -2.180174      5.677923
  H      -4.230270     -1.515115      4.165264
  N      -3.909169     -1.359459      9.914176
  N      -6.876112     -4.374232      9.742543
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258035638890
  N      -4.069966     -4.949975      1.696066
  C      -4.089568     -6.263211      1.100093
  C      -2.744038     -7.017203      1.284297
  N      -2.360267     -7.285148      2.645931
  C      -3.194828     -8.147104      3.442070
  C      -3.965789     -7.406844      4.550820
  N      -4.695665     -6.275201      4.052454
  Mo     -4.319498     -4.221364      3.658314
  N      -2.474645     -4.761102      4.304947
  C      -1.283563     -5.164625      3.596126
  C      -1.204927     -6.679020      3.257284
  H      -0.381872     -4.890658      4.171035
  H      -1.248165     -4.584432      2.665060
  H      -0.995205     -7.238704      4.182854
  H      -0.312541     -6.798023      2.612448
  H      -4.653162     -8.106866      5.055643
  H      -3.248325     -7.082041      5.320733
  H      -3.911485     -8.644684      2.770969
  H      -2.596677     -8.946609      3.923443
  H      -4.297090     -6.191877      0.018194
  H      -4.910196     -6.845417      1.538298
  H      -1.945430     -6.424303      0.812528
  H      -2.829347     -7.961788      0.708291
  C      -3.391996     -3.937738      1.132930
  C      -2.982879     -3.758797     -0.207699
  C      -2.337767     -2.578355     -0.530615
  C      -2.062436     -1.630883      0.466436
  C      -2.431374     -1.885181      1.791795
  C      -1.803444     -1.078500      2.869848
  O      -1.381472     -1.594725      3.916048
  C      -1.661638      0.401778      2.604113
  O      -2.162929      1.038235      1.717357
  Br     -0.543807      1.292401      3.986013
  N      -3.134418     -3.008866      2.100528
  C      -6.030309     -6.286704      3.860862
  C      -7.011191     -7.277914      3.995860
  C      -8.323639     -6.920767      3.675215
  C      -8.627755     -5.643522      3.214081
  C      -7.596046     -4.698626      3.090364
  C      -7.886422     -3.362518      2.528682
  O      -9.007698     -3.043061      2.116291
  C      -6.735922     -2.452718      2.510728
  O      -5.607151     -2.677099      2.993328
  Br     -7.042983     -0.709271      1.765366
  N      -6.339296     -5.030396      3.438999
  C      -2.671085     -4.867816      5.643688
  C      -1.784985     -5.190280      6.694650
  C      -2.295826     -5.218698      7.985828
  C      -3.648563     -4.938037      8.224277
  C      -4.467948     -4.609865      7.142418
  C      -5.929878     -4.339852      7.300139
  O      -6.713594     -4.265202      6.366576
  C      -6.427008     -4.306904      8.684738
  O      -3.946707     -2.360707     10.454823
  Br     -5.208630     -1.363697      7.745202
  N      -3.983102     -4.592348      5.891199
  H      -3.195399     -4.519841     -0.955977
  H      -2.018282     -2.389588     -1.556845
  H      -1.504681     -0.727912      0.231575
  H      -6.760433     -8.281057      4.334848
  H      -9.118595     -7.661320      3.777354
  H      -9.633327     -5.346727      2.926917
  H      -0.736321     -5.399904      6.487713
  H      -1.639297     -5.461504      8.822732
  H      -4.060782     -4.961360      9.231804
  N      -3.913563     -2.303458      4.761319
  H      -2.901263     -2.192574      4.911684
  H      -4.405543     -2.192294      5.668147
  H      -4.219586     -1.527012      4.169163
  N      -3.936773     -1.355143      9.894957
  N      -6.870547     -4.367511      9.759675
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257803204146
  N      -4.069779     -4.944776      1.705321
  C      -4.093753     -6.256177      1.107309
  C      -2.750329     -7.012247      1.291243
  N      -2.370364     -7.280269      2.653783
  C      -3.205744     -8.143095      3.447971
  C      -3.975351     -7.403894      4.557402
  N      -4.701717     -6.270239      4.059128
  Mo     -4.320409     -4.222189      3.666078
  N      -2.476059     -4.759284      4.307640
  C      -1.286133     -5.165538      3.598380
  C      -1.212132     -6.680548      3.263910
  H      -0.384940     -4.889806      4.172701
  H      -1.250812     -4.587296      2.665812
  H      -1.006395     -7.238740      4.191309
  H      -0.320143     -6.805338      2.619901
  H      -4.664791     -8.102380      5.061620
  H      -3.257063     -7.081187      5.326619
  H      -3.922529     -8.639162      2.777174
  H      -2.608755     -8.943044      3.928050
  H      -4.301739     -6.182106      0.026146
  H      -4.915402     -6.837310      1.545003
  H      -1.950715     -6.418964      0.821451
  H      -2.835234     -7.956069      0.714641
  C      -3.389684     -3.934719      1.140253
  C      -2.978427     -3.763296     -0.201458
  C      -2.328774     -2.587713     -0.527518
  C      -2.051101     -1.637814      0.466833
  C      -2.426412     -1.883424      1.792620
  C      -1.810705     -1.066932      2.873448
  O      -1.396196     -1.574615      3.926277
  C      -1.672457      0.410669      2.601674
  O      -2.161116      1.037920      1.696857
  Br     -0.581566      1.321138      4.007997
  N      -3.134572     -3.001306      2.104961
  C      -6.036791     -6.282206      3.860196
  C      -7.016888     -7.274956      3.989153
  C      -8.329886     -6.921645      3.654408
  C      -8.633341     -5.646410      3.186501
  C      -7.601060     -4.698513      3.073228
  C      -7.891914     -3.365953      2.502161
  O      -9.013389     -3.051646      2.074290
  C      -6.740927     -2.451579      2.501202
  O      -5.612244     -2.670283      2.997358
  Br     -7.054591     -0.708988      1.756189
  N      -6.344535     -5.026369      3.436597
  C      -2.666267     -4.866495      5.647297
  C      -1.773900     -5.188453      6.693798
  C      -2.278246     -5.220951      7.987122
  C      -3.629046     -4.943319      8.231673
  C      -4.454256     -4.615927      7.154603
  C      -5.909330     -4.352879      7.318834
  O      -6.689438     -4.269023      6.383574
  C      -6.407535     -4.333153      8.708863
  O      -3.938482     -2.368958     10.399169
  Br     -5.188685     -1.368911      7.755758
  N      -3.975882     -4.593217      5.901431
  H      -3.191799     -4.527111     -0.948346
  H      -2.009160     -2.405081     -1.553816
  H      -1.491867     -0.737742      0.230310
  H      -6.765783     -8.276843      4.333069
  H      -9.124544     -7.664246      3.748972
  H      -9.639143     -5.353240      2.886183
  H      -0.726526     -5.398251      6.483888
  H      -1.620189     -5.467879      8.819549
  H      -4.035294     -4.969567      9.240688
  N      -3.917015     -2.303792      4.765359
  H      -2.911546     -2.195297      4.921132
  H      -4.410488     -2.191272      5.663463
  H      -4.217392     -1.528734      4.171950
  N      -3.915586     -1.356733      9.850239
  N      -6.852274     -4.374671      9.786449
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258034105253
  N      -4.068740     -4.948588      1.699488
  C      -4.088432     -6.261698      1.103578
  C      -2.743756     -7.015751      1.288874
  N      -2.362803     -7.283395      2.651340
  C      -3.198142     -8.145019      3.446680
  C      -3.969768     -7.404609      4.554572
  N      -4.697807     -6.272467      4.055005
  Mo     -4.320487     -4.220385      3.660209
  N      -2.476283     -4.759060      4.307267
  C      -1.285096     -5.163684      3.599435
  C      -1.207089     -6.678469      3.262884
  H      -0.384538     -4.888290      4.174957
  H      -1.249162     -4.584621      2.667722
  H      -0.998581     -7.237212      4.189437
  H      -0.314552     -6.799262      2.618654
  H      -4.658849     -8.103297      5.058577
  H      -3.252875     -7.080765      5.324674
  H      -3.914301     -8.642326      2.775579
  H      -2.600696     -8.944316      3.928741
  H      -4.295183     -6.189611      0.021675
  H      -4.909533     -6.843779      1.541011
  H      -1.944473     -6.422617      0.818770
  H      -2.828491     -7.959880      0.712529
  C      -3.389325     -3.937422      1.135423
  C      -2.978226     -3.762234     -0.205230
  C      -2.332127     -2.583242     -0.529460
  C      -2.058073     -1.633397      0.466843
  C      -2.430366     -1.883750      1.791896
  C      -1.810062     -1.070715      2.870803
  O      -1.392266     -1.581212      3.921651
  C      -1.671204      0.408352      2.600436
  O      -2.161699      1.042593      1.707669
  Br     -0.574525      1.306914      3.988784
  N      -3.133592     -3.006312      2.101839
  C      -6.032343     -6.284266      3.861863
  C      -7.013247     -7.275460      3.996164
  C      -8.326045     -6.919564      3.670980
  C      -8.630217     -5.643380      3.206935
  C      -7.598209     -4.697423      3.085945
  C      -7.889625     -3.363225      2.519513
  O      -9.011482     -3.046294      2.100460
  C      -6.738317     -2.453113      2.505504
  O      -5.609332     -2.675213      2.992176
  Br     -7.047401     -0.711095      1.757167
  N      -6.341220     -5.028096      3.438892
  C      -2.671415     -4.866653      5.645960
  C      -1.783449     -5.193735      6.692656
  C      -2.292029     -5.225223      7.983452
  C      -3.643445     -4.943014      8.224914
  C      -4.464610     -4.612901      7.145872
  C      -5.923316     -4.339790      7.304079
  O      -6.704120     -4.252023      6.367198
  C      -6.427147     -4.318296      8.686795
  O      -3.919772     -2.382480     10.429968
  Br     -5.190663     -1.367230      7.752564
  N      -3.982118     -4.591421      5.895500
  H      -3.190369     -4.525272     -0.952306
  H      -2.012888     -2.397182     -1.555027
  H      -1.501337     -0.730467      0.231827
  H      -6.762403     -8.278073      4.337283
  H      -9.120983     -7.660735      3.770883
  H      -9.636139     -5.348274      2.915079
  H      -0.735595     -5.403354      6.484613
  H      -1.635443     -5.471245      8.818577
  H      -4.053250     -4.967752      9.233155
  N      -3.916522     -2.301631      4.761784
  H      -2.908015     -2.190300      4.915874
  H      -4.410382     -2.187812      5.663177
  H      -4.220182     -1.526600      4.167184
  N      -3.904908     -1.370993      9.876437
  N      -6.877494     -4.370922      9.757623
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.257857686089
  N      -4.067877     -4.951384      1.690950
  C      -4.087143     -6.264613      1.095440
  C      -2.741177     -7.018383      1.280219
  N      -2.357043     -7.285470      2.641915
  C      -3.191766     -8.148283      3.437239
  C      -3.962645     -7.408556      4.546226
  N      -4.694243     -6.277700      4.048753
  Mo     -4.318680     -4.223472      3.653286
  N      -2.472938     -4.760695      4.301997
  C      -1.281192     -5.164821      3.594124
  C      -1.202479     -6.679137      3.254195
  H      -0.378867     -4.891879      4.168865
  H      -1.245093     -4.584462      2.663142
  H      -0.993491     -7.239512      4.179377
  H      -0.309295     -6.797341      2.610185
  H      -4.648476     -8.110039      5.051487
  H      -3.245076     -7.082512      5.316324
  H      -3.908250     -8.645680      2.765087
  H      -2.593882     -8.948437      3.918049
  H      -4.294281     -6.194325      0.013311
  H      -4.908105     -6.846630      1.533407
  H      -1.942901     -6.425324      0.807817
  H      -2.825657     -7.963649      0.704724
  C      -3.388672     -3.939082      1.129431
  C      -2.978342     -3.757855     -0.210097
  C      -2.332991     -2.576203     -0.529773
  C      -2.058442     -1.630678      0.467874
  C      -2.428644     -1.887486      1.792089
  C      -1.802491     -1.084070      2.873243
  O      -1.380548     -1.603743      3.917570
  C      -1.662966      0.397286      2.612633
  O      -2.167248      1.031280      1.720856
  Br     -0.545135      1.288013      4.007958
  N      -3.132785     -3.011379      2.097946
  C      -6.029669     -6.287915      3.861975
  C      -7.010831     -7.278229      4.000927
  C      -8.323995     -6.918744      3.687946
  C      -8.628206     -5.640489      3.229301
  C      -7.596121     -4.697621      3.099658
  C      -7.885904     -3.361026      2.539049
  O      -9.008124     -3.036627      2.141453
  C      -6.735234     -2.454504      2.508270
  O      -5.604409     -2.681144      2.984700
  Br     -7.040570     -0.712173      1.760991
  N      -6.338589     -5.031562      3.441647
  C      -2.673021     -4.866584      5.640482
  C      -1.789232     -5.185502      6.696214
  C      -2.304168     -5.216735      7.987042
  C      -3.658669     -4.938701      8.221883
  C      -4.475377     -4.608255      7.137669
  C      -5.939433     -4.337138      7.295297
  O      -6.723268     -4.260619      6.366076
  C      -6.428130     -4.300421      8.683567
  O      -3.941330     -2.354117     10.445010
  Br     -5.222389     -1.361141      7.738300
  N      -3.986573     -4.590784      5.885480
  H      -3.189309     -4.517184     -0.960443
  H      -2.011640     -2.385221     -1.555766
  H      -1.499975     -0.727478      0.234296
  H      -6.759961     -8.282086      4.337716
  H      -9.119238     -7.658049      3.794599
  H      -9.634095     -5.341162      2.948067
  H      -0.739279     -5.393640      6.490370
  H      -1.648876     -5.458703      8.826071
  H      -4.075159     -4.963952      9.228857
  N      -3.919939     -2.304001      4.757849
  H      -2.905460     -2.192224      4.915860
  H      -4.421476     -2.195554      5.662912
  H      -4.222708     -1.525978      4.164466
  N      -3.933024     -1.351994      9.881582
  N      -6.854337     -4.366557      9.767811
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258086338381
  N      -4.067066     -4.950070      1.695790
  C      -4.086278     -6.262919      1.099779
  C      -2.741046     -7.016377      1.285013
  N      -2.359735     -7.284287      2.647289
  C      -3.195332     -8.146613      3.441765
  C      -3.967693     -7.406932      4.549574
  N      -4.696619     -6.275096      4.050538
  Mo     -4.319400     -4.222585      3.656730
  N      -2.475467     -4.760898      4.305312
  C      -1.283371     -5.164781      3.598400
  C      -1.204744     -6.679114      3.259833
  H      -0.382937     -4.890378      4.174796
  H      -1.246512     -4.584641      2.667364
  H      -0.996297     -7.238991      4.185607
  H      -0.311773     -6.798379      2.615909
  H      -4.656071     -8.106658      5.053275
  H      -3.251167     -7.082549      5.320261
  H      -3.911015     -8.643783      2.769709
  H      -2.598022     -8.946191      3.923580
  H      -4.293016     -6.191321      0.017830
  H      -4.907183     -6.845304      1.537177
  H      -1.942121     -6.422705      0.814842
  H      -2.825021     -7.960581      0.708476
  C      -3.387091     -3.938741      1.133051
  C      -2.975588     -3.761499     -0.207158
  C      -2.329759     -2.581711     -0.529686
  C      -2.056318     -1.633056      0.467267
  C      -2.428582     -1.885459      1.791930
  C      -1.807836     -1.074297      2.871886
  O      -1.387998     -1.586924      3.920783
  C      -1.672038      0.406037      2.604643
  O      -2.168347      1.038677      1.711558
  Br     -0.572319      1.306002      3.997044
  N      -3.131441     -3.008844      2.100333
  C      -6.031928     -6.285613      3.861540
  C      -7.013197     -7.276226      3.998359
  C      -8.326756     -6.918418      3.679359
  C      -8.631177     -5.641190      3.218369
  C      -7.598782     -4.696481      3.093567
  C      -7.890014     -3.361280      2.529946
  O      -9.013262     -3.041512      2.118845
  C      -6.738015     -2.452375      2.510191
  O      -5.606589     -2.677431      2.988833
  Br     -7.047533     -0.709017      1.766248
  N      -6.340892     -5.028950      3.440758
  C      -2.672965     -4.868170      5.643767
  C      -1.787003     -5.191762      6.694687
  C      -2.298587     -5.222642      7.985343
  C      -3.651269     -4.942269      8.223367
  C      -4.470132     -4.612483      7.141726
  C      -5.929941     -4.340385      7.299020
  O      -6.711698     -4.257558      6.364338
  C      -6.429223     -4.314186      8.684067
  O      -3.919397     -2.363258     10.431144
  Br     -5.201937     -1.363252      7.746636
  N      -3.984534     -4.592481      5.891175
  H      -3.187106     -4.523377     -0.955456
  H      -2.009148     -2.394216     -1.555420
  H      -1.499158     -0.729995      0.233030
  H      -6.762257     -8.279573      4.336962
  H      -9.122064     -7.658776      3.782045
  H      -9.637676     -5.344221      2.931660
  H      -0.738223     -5.400924      6.488709
  H      -1.643125     -5.467326      8.822429
  H      -4.063958     -4.967532      9.230806
  N      -3.916303     -2.304088      4.759887
  H      -2.907411     -2.194482      4.917962
  H      -4.413650     -2.191566      5.661402
  H      -4.215884     -1.528160      4.165431
  N      -3.907922     -1.355968      9.872314
  N      -6.872618     -4.371926      9.759483
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258076871396
  N      -4.067463     -4.949199      1.695752
  C      -4.085532     -6.262307      1.100083
  C      -2.740326     -7.015404      1.286543
  N      -2.359968     -7.282566      2.649255
  C      -3.195360     -8.144886      3.443679
  C      -3.967612     -7.405132      4.551455
  N      -4.696873     -6.273663      4.051813
  Mo     -4.320910     -4.221226      3.655875
  N      -2.476403     -4.758173      4.305384
  C      -1.284207     -5.162483      3.598985
  C      -1.205117     -6.677126      3.261636
  H      -0.383850     -4.887685      4.175382
  H      -1.247045     -4.583092      2.667501
  H      -0.996644     -7.236208      4.187918
  H      -0.312121     -6.796841      2.617786
  H      -4.655974     -8.104923      5.055240
  H      -3.250971     -7.080445      5.321920
  H      -3.911163     -8.642161      2.771960
  H      -2.597916     -8.944162      3.925701
  H      -4.291307     -6.190627      0.017904
  H      -4.906876     -6.844686      1.536724
  H      -1.941075     -6.421814      0.816811
  H      -2.823969     -7.959857      0.710296
  C      -3.387378     -3.937827      1.132607
  C      -2.975742     -3.760854     -0.207622
  C      -2.328765     -2.581645     -0.529806
  C      -2.053973     -1.633650      0.467026
  C      -2.427508     -1.885471      1.791484
  C      -1.807255     -1.076183      2.872660
  O      -1.390319     -1.590313      3.921358
  C      -1.667515      0.402878      2.607155
  O      -2.157983      1.037537      1.712961
  Br     -0.571193      1.297600      4.004184
  N      -3.131699     -3.007989      2.099672
  C      -6.032115     -6.284581      3.863539
  C      -7.013194     -7.274765      4.001982
  C      -8.326918     -6.917440      3.682945
  C      -8.631846     -5.640655      3.220600
  C      -7.599474     -4.696204      3.094087
  C      -7.891270     -3.362013      2.528030
  O      -9.014769     -3.042260      2.118995
  C      -6.739426     -2.454504      2.503149
  O      -5.608425     -2.678252      2.984024
  Br     -7.048982     -0.713753      1.752046
  N      -6.341426     -5.028337      3.441070
  C      -2.674133     -4.865338      5.643609
  C      -1.787117     -5.191492      6.691649
  C      -2.296868     -5.223917      7.982373
  C      -3.648986     -4.943045      8.222555
  C      -4.469286     -4.611790      7.143024
  C      -5.927850     -4.339679      7.303424
  O      -6.708736     -4.250696      6.368825
  C      -6.425455     -4.319593      8.689954
  O      -3.928382     -2.378957     10.416153
  Br     -5.195141     -1.363617      7.747629
  N      -3.985608     -4.590647      5.892116
  H      -3.187893     -4.522389     -0.956016
  H      -2.008662     -2.394023     -1.555274
  H      -1.495799     -0.731298      0.232744
  H      -6.762014     -8.277974      4.341369
  H      -9.121968     -7.657740      3.786674
  H      -9.638407     -5.344082      2.933402
  H      -0.738761     -5.400053      6.483444
  H      -1.640967     -5.470324      8.817704
  H      -4.060591     -4.970255      9.229910
  N      -3.921545     -2.301286      4.757398
  H      -2.910643     -2.188156      4.914209
  H      -4.419104     -2.191654      5.659617
  H      -4.225518     -1.523829      4.162438
  N      -3.911950     -1.368817      9.861984
  N      -6.869296     -4.376036      9.764369
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258104955878
  N      -4.065937     -4.949879      1.695300
  C      -4.084737     -6.262919      1.099657
  C      -2.739588     -7.016181      1.285864
  N      -2.359045     -7.283473      2.648547
  C      -3.194747     -8.145696      3.442946
  C      -3.967424     -7.405759      4.550258
  N      -4.696564     -6.274420      4.050395
  Mo     -4.320363     -4.221813      3.654985
  N      -2.476743     -4.759065      4.305808
  C      -1.284153     -5.163157      3.599830
  C      -1.204726     -6.677582      3.261531
  H      -0.384269     -4.888623      4.177021
  H      -1.246399     -4.583019      2.668840
  H      -0.996327     -7.237166      4.187537
  H      -0.311493     -6.796647      2.617901
  H      -4.655748     -8.105433      5.054141
  H      -3.251010     -7.080951      5.320871
  H      -3.910066     -8.643360      2.770861
  H      -2.597375     -8.944884      3.925351
  H      -4.291106     -6.191321      0.017575
  H      -4.905899     -6.845114      1.536884
  H      -1.940443     -6.422590      0.815920
  H      -2.823170     -7.960672      0.709715
  C      -3.385022     -3.939082      1.132351
  C      -2.971585     -3.762808     -0.207339
  C      -2.325312     -2.583040     -0.529306
  C      -2.053319     -1.633739      0.467295
  C      -2.427494     -1.885458      1.791523
  C      -1.809751     -1.073859      2.872757
  O      -1.390818     -1.586616      3.921774
  C      -1.675502      0.406362      2.606615
  O      -2.167792      1.038331      1.710972
  Br     -0.583704      1.307270      4.003997
  N      -3.130570     -3.008674      2.099421
  C      -6.032133     -6.285001      3.862620
  C      -7.013381     -7.275057      4.001829
  C      -8.327247     -6.917351      3.683590
  C      -8.632090     -5.640602      3.221258
  C      -7.599672     -4.696263      3.094343
  C      -7.891557     -3.361508      2.530175
  O      -9.015349     -3.041428      2.122342
  C      -6.739531     -2.453480      2.506320
  O      -5.607147     -2.678243      2.983880
  Br     -7.049782     -0.710564      1.761611
  N      -6.341494     -5.028678      3.440783
  C      -2.675154     -4.866521      5.643965
  C      -1.789276     -5.192444      6.693664
  C      -2.300807     -5.225715      7.983890
  C      -3.653011     -4.944710      8.222408
  C      -4.471839     -4.612418      7.141654
  C      -5.931114     -4.337259      7.299339
  O      -6.712109     -4.247135      6.364988
  C      -6.430605     -4.314438      8.683968
  O      -3.904138     -2.378053     10.414961
  Br     -5.194448     -1.365181      7.749558
  N      -3.986729     -4.591036      5.891132
  H      -3.181555     -4.525218     -0.955588
  H      -2.003868     -2.395965     -1.554458
  H      -1.496365     -0.730471      0.233268
  H      -6.762135     -8.278199      4.341277
  H      -9.122443     -7.657421      3.787951
  H      -9.638785     -5.343704      2.935081
  H      -0.740769     -5.401674      6.487149
  H      -1.645660     -5.472324      8.820133
  H      -4.066048     -4.970833      9.229699
  N      -3.921275     -2.301825      4.757903
  H      -2.913099     -2.191772      4.921595
  H      -4.424209     -2.186626      5.654950
  H      -4.217871     -1.526560      4.160012
  N      -3.890618     -1.368938      9.859972
  N      -6.875025     -4.374385      9.758016
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258113067328
  N      -4.064729     -4.950018      1.696024
  C      -4.082647     -6.263282      1.100648
  C      -2.737453     -7.016050      1.287824
  N      -2.358038     -7.283339      2.650843
  C      -3.194586     -8.145175      3.444761
  C      -3.968710     -7.405175      4.551160
  N      -4.697481     -6.273858      4.050694
  Mo     -4.321047     -4.221224      3.654831
  N      -2.477936     -4.757500      4.306491
  C      -1.284925     -5.161950      3.601627
  C      -1.204684     -6.676608      3.264749
  H      -0.385573     -4.886201      4.179046
  H      -1.247177     -4.582753      2.669964
  H      -0.997004     -7.235589      4.191358
  H      -0.310724     -6.795633      2.622128
  H      -4.657472     -8.104724      5.054439
  H      -3.253074     -7.080317      5.322440
  H      -3.909219     -8.642852      2.772068
  H      -2.597781     -8.944340      3.927953
  H      -4.288467     -6.192070      0.018426
  H      -4.903757     -6.845791      1.537442
  H      -1.938062     -6.422312      0.818618
  H      -2.820291     -7.960452      0.711553
  C      -3.383513     -3.939464      1.133096
  C      -2.967508     -3.764712     -0.205997
  C      -2.321434     -2.585018     -0.528337
  C      -2.052601     -1.633765      0.467624
  C      -2.429145     -1.884087      1.791440
  C      -1.816681     -1.068319      2.873429
  O      -1.398565     -1.577498      3.924701
  C      -1.688268      0.412619      2.605605
  O      -2.177773      1.040892      1.704878
  Br     -0.611361      1.322949      4.010948
  N      -3.130698     -3.007912      2.099656
  C      -6.032893     -6.284523      3.862286
  C      -7.014504     -7.274397      4.001998
  C      -8.328264     -6.916839      3.682980
  C      -8.632706     -5.640617      3.219276
  C      -7.599957     -4.696419      3.091687
  C      -7.891127     -3.362916      2.524074
  O      -9.014716     -3.044437      2.111729
  C      -6.738519     -2.454762      2.500899
  O      -5.607040     -2.677624      2.981331
  Br     -7.047768     -0.714404      1.749628
  N      -6.341971     -5.028513      3.439385
  C      -2.677800     -4.867381      5.644413
  C      -1.794336     -5.196284      6.695854
  C      -2.308612     -5.232945      7.985495
  C      -3.661058     -4.951625      8.221801
  C      -4.476992     -4.614170      7.139989
  C      -5.934684     -4.333719      7.296190
  O      -6.713708     -4.238079      6.359936
  C      -6.437887     -4.314785      8.680597
  O      -3.842978     -2.384353     10.408825
  Br     -5.184337     -1.358532      7.758663
  N      -3.989129     -4.589222      5.890427
  H      -3.175661     -4.528417     -0.953492
  H      -1.997128     -2.399710     -1.553271
  H      -1.496540     -0.730115      0.233644
  H      -6.763476     -8.277199      4.342361
  H      -9.123713     -7.656762      3.787591
  H      -9.639334     -5.344191      2.932090
  H      -0.745315     -5.405582      6.491454
  H      -1.655581     -5.482848      8.822964
  H      -4.076281     -4.980928      9.228225
  N      -3.924155     -2.302116      4.759184
  H      -2.916447     -2.191586      4.922395
  H      -4.425786     -2.190815      5.658262
  H      -4.220961     -1.526383      4.162151
  N      -3.833706     -1.373153      9.854955
  N      -6.883082     -4.372163      9.754923
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258151724987
  N      -4.061519     -4.950924      1.691879
  C      -4.079292     -6.263717      1.096249
  C      -2.733681     -7.015611      1.283507
  N      -2.354673     -7.283350      2.646472
  C      -3.191412     -8.146242      3.439052
  C      -3.966722     -7.407451      4.545278
  N      -4.696442     -6.276723      4.045126
  Mo     -4.321542     -4.223491      3.649620
  N      -2.479768     -4.759059      4.305656
  C      -1.284834     -5.162002      3.602818
  C      -1.202787     -6.675761      3.262242
  H      -0.386874     -4.887793      4.183134
  H      -1.244403     -4.580362      2.672915
  H      -0.994728     -7.236619      4.187506
  H      -0.308283     -6.791889      2.619862
  H      -4.654982     -8.107999      5.047799
  H      -3.251871     -7.082337      5.317299
  H      -3.905308     -8.643828      2.765351
  H      -2.594526     -8.945451      3.922130
  H      -4.285221     -6.192482      0.014091
  H      -4.900134     -6.846446      1.533202
  H      -1.934548     -6.420930      0.814996
  H      -2.815366     -7.959870      0.706812
  C      -3.378221     -3.940934      1.130694
  C      -2.958594     -3.765157     -0.207014
  C      -2.311642     -2.585062     -0.526940
  C      -2.046265     -1.633820      0.469739
  C      -2.425708     -1.885391      1.792467
  C      -1.816448     -1.070573      2.876640
  O      -1.398299     -1.581551      3.926680
  C      -1.691725      0.411485      2.612114
  O      -2.180530      1.039661      1.711542
  Br     -0.623281      1.321637      4.021701
  N      -3.126576     -3.010251      2.098280
  C      -6.033025     -6.286003      3.864008
  C      -7.014847     -7.274710      4.009503
  C      -8.329883     -6.915537      3.698048
  C      -8.635267     -5.639077      3.235763
  C      -7.602360     -4.696131      3.101946
  C      -7.894494     -3.362824      2.534546
  O      -9.020282     -3.042847      2.128686
  C      -6.740955     -2.455579      2.504221
  O      -5.605707     -2.681299      2.972792
  Br     -7.053063     -0.714085      1.758062
  N      -6.342894     -5.029651      3.442853
  C      -2.682269     -4.868313      5.643030
  C      -1.800699     -5.196421      6.696771
  C      -2.317112     -5.231830      7.985438
  C      -3.670000     -4.950045      8.219076
  C      -4.484233     -4.613414      7.135527
  C      -5.941685     -4.330818      7.290645
  O      -6.721154     -4.231860      6.355587
  C      -6.442890     -4.313148      8.675766
  O      -3.822610     -2.375307     10.392093
  Br     -5.184551     -1.354289      7.758147
  N      -3.994153     -4.590518      5.886687
  H      -3.164804     -4.528093     -0.955341
  H      -1.983785     -2.399183     -1.550959
  H      -1.489981     -0.729685      0.237445
  H      -6.763282     -8.277805      4.348132
  H      -9.125710     -7.654463      3.807249
  H      -9.643022     -5.341698      2.954037
  H      -0.751307     -5.406265      6.494257
  H      -1.665154     -5.481199      8.824087
  H      -4.086855     -4.978444      9.224559
  N      -3.928987     -2.303227      4.754964
  H      -2.923965     -2.195293      4.931526
  H      -4.441641     -2.186691      5.647116
  H      -4.214204     -1.528681      4.152891
  N      -3.816050     -1.367024      9.834593
  N      -6.887449     -4.378289      9.750377
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258221964199
  N      -4.055966     -4.949987      1.688452
  C      -4.072506     -6.262650      1.092499
  C      -2.727524     -7.014498      1.281834
  N      -2.350833     -7.282443      2.645500
  C      -3.188352     -8.145477      3.436765
  C      -3.965042     -7.407407      4.542326
  N      -4.695920     -6.277849      4.041290
  Mo     -4.323884     -4.224120      3.642916
  N      -2.483513     -4.756554      4.306100
  C      -1.286643     -5.159011      3.606396
  C      -1.201684     -6.672351      3.263723
  H      -0.390606     -4.885876      4.190217
  H      -1.242605     -4.575789      2.677668
  H      -0.993122     -7.234111      4.188352
  H      -0.306323     -6.785426      2.622077
  H      -4.652741     -8.108694      5.044533
  H      -3.250777     -7.081533      5.314601
  H      -3.901331     -8.642984      2.762205
  H      -2.591805     -8.944440      3.920597
  H      -4.276926     -6.190642      0.010014
  H      -4.894180     -6.845121      1.528337
  H      -1.927255     -6.420242      0.814751
  H      -2.808615     -7.958714      0.705137
  C      -3.369137     -3.940879      1.128868
  C      -2.941479     -3.766303     -0.206204
  C      -2.293226     -2.585789     -0.522563
  C      -2.034484     -1.633015      0.474272
  C      -2.420609     -1.884555      1.794840
  C      -1.821539     -1.068678      2.883685
  O      -1.406754     -1.579700      3.934585
  C      -1.703274      0.414292      2.622490
  O      -2.184031      1.040574      1.716261
  Br     -0.659628      1.328518      4.047476
  N      -3.120850     -3.010126      2.097097
  C      -6.033973     -6.285543      3.869987
  C      -7.016778     -7.271247      4.026332
  C      -8.333587     -6.910458      3.723015
  C      -8.640037     -5.635003      3.258926
  C      -7.606142     -4.694394      3.114169
  C      -7.899585     -3.363737      2.542210
  O      -9.027973     -3.041362      2.149666
  C      -6.743850     -2.460436      2.493933
  O      -5.604327     -2.685092      2.953760
  Br     -7.058768     -0.723388      1.739229
  N      -6.344862     -5.029359      3.447721
  C      -2.689623     -4.867624      5.642309
  C      -1.810589     -5.200998      6.696002
  C      -2.329631     -5.241388      7.982650
  C      -3.682201     -4.957907      8.214786
  C      -4.493770     -4.615685      7.131260
  C      -5.950309     -4.327894      7.284088
  O      -6.729033     -4.219114      6.349704
  C      -6.453198     -4.313683      8.666282
  O      -3.752216     -2.384468     10.332110
  Br     -5.184357     -1.356582      7.752561
  N      -4.001587     -4.589500      5.883772
  H      -3.141913     -4.530412     -0.955135
  H      -1.960330     -2.400257     -1.544261
  H      -1.479010     -0.727721      0.244292
  H      -6.764579     -8.274206      4.365541
  H      -9.129919     -7.647586      3.840218
  H      -9.649107     -5.336690      2.982452
  H      -0.761176     -5.411577      6.494924
  H      -1.679635     -5.495351      8.821206
  H      -4.101928     -4.988622      9.219452
  N      -3.945128     -2.300997      4.750942
  H      -2.943970     -2.194348      4.948426
  H      -4.475563     -2.182842      5.631517
  H      -4.215219     -1.526655      4.140385
  N      -3.749631     -1.377505      9.772452
  N      -6.899870     -4.388827      9.739050
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258295755402
  N      -4.050501     -4.948571      1.685828
  C      -4.065018     -6.261227      1.090125
  C      -2.720247     -7.012243      1.283112
  N      -2.346564     -7.279388      2.647828
  C      -3.185250     -8.142578      3.437555
  C      -3.964592     -7.405233      4.541745
  N      -4.697162     -6.277340      4.039217
  Mo     -4.329345     -4.222475      3.636028
  N      -2.490360     -4.750291      4.307498
  C      -1.290705     -5.152503      3.612256
  C      -1.201363     -6.665652      3.269414
  H      -0.397001     -4.878705      4.199455
  H      -1.243288     -4.569070      2.683870
  H      -0.993354     -7.227240      4.194278
  H      -0.303995     -6.775695      2.629960
  H      -4.651519     -8.107785      5.043258
  H      -3.251613     -7.078059      5.314927
  H      -3.896686     -8.640708      2.761700
  H      -2.589071     -8.940967      3.922875
  H      -4.267058     -6.189230      0.007074
  H      -4.887597     -6.843605      1.524358
  H      -1.918952     -6.418048      0.817670
  H      -2.799488     -7.956943      0.706880
  C      -3.360494     -3.940262      1.128146
  C      -2.922560     -3.767406     -0.203704
  C      -2.272128     -2.586760     -0.516414
  C      -2.022592     -1.631413      0.479870
  C      -2.418234     -1.882044      1.797759
  C      -1.833083     -1.064149      2.892546
  O      -1.426020     -1.573987      3.946334
  C      -1.721915      0.419944      2.634886
  O      -2.188234      1.043307      1.719490
  Br     -0.715022      1.340070      4.082236
  N      -3.117696     -3.008513      2.096667
  C      -6.036362     -6.284254      3.876570
  C      -7.019680     -7.267125      4.044341
  C      -8.337839     -6.905824      3.747078
  C      -8.645113     -5.632794      3.276703
  C      -7.610513     -4.695028      3.119298
  C      -7.903691     -3.370066      2.535032
  O      -9.033771     -3.048982      2.144933
  C      -6.746367     -2.470846      2.467295
  O      -5.605746     -2.690004      2.928259
  Br     -7.061252     -0.744341      1.689300
  N      -6.348062     -5.029731      3.449233
  C      -2.701688     -4.864609      5.642305
  C      -1.826676     -5.206308      6.696726
  C      -2.349304     -5.254614      7.981405
  C      -3.701551     -4.969285      8.210644
  C      -4.509274     -4.615845      7.127326
  C      -5.962956     -4.319106      7.281106
  O      -6.739434     -4.191849      6.347480
  C      -6.466167     -4.318719      8.664754
  O      -3.618902     -2.417765     10.257623
  Br     -5.158992     -1.347886      7.771747
  N      -4.013818     -4.584322      5.880838
  H      -3.115926     -4.532912     -0.952964
  H      -1.929703     -2.403030     -1.535680
  H      -1.467098     -0.725387      0.252179
  H      -6.766877     -8.268669      4.387707
  H      -9.134490     -7.640741      3.873814
  H      -9.654967     -5.334975      3.003358
  H      -0.777161     -5.417670      6.496898
  H      -1.702942     -5.516927      8.819795
  H      -4.124503     -5.006532      9.212859
  N      -3.969445     -2.297014      4.745337
  H      -2.971150     -2.190249      4.961162
  H      -4.513271     -2.179133      5.618587
  H      -4.227384     -1.522402      4.128517
  N      -3.620084     -1.408919      9.702010
  N      -6.915670     -4.401404      9.734727
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258364698788
  N      -4.043472     -4.945207      1.683199
  C      -4.056625     -6.256966      1.086298
  C      -2.712731     -7.008085      1.281863
  N      -2.341644     -7.276491      2.647132
  C      -3.181431     -8.140335      3.434624
  C      -3.962647     -7.405444      4.538943
  N      -4.697508     -6.278988      4.036630
  Mo     -4.334399     -4.222499      3.629117
  N      -2.495986     -4.745653      4.309183
  C      -1.293746     -5.146764      3.617958
  C      -1.200294     -6.659251      3.272382
  H      -0.402724     -4.873548      4.209441
  H      -1.242319     -4.561557      2.690924
  H      -0.991788     -7.222187      4.196398
  H      -0.301511     -6.764742      2.634200
  H      -4.648275     -8.109856      5.039423
  H      -3.250337     -7.077909      5.312632
  H      -3.891980     -8.637371      2.757377
  H      -2.585799     -8.939085      3.919808
  H      -4.255984     -6.183770      0.002775
  H      -4.880399     -6.839293      1.518335
  H      -1.909809     -6.414648      0.818414
  H      -2.791454     -7.952318      0.705057
  C      -3.348659     -3.937741      1.129486
  C      -2.898691     -3.765811     -0.198271
  C      -2.245307     -2.585242     -0.505607
  C      -2.005995     -1.627794      0.491166
  C      -2.412824     -1.878319      1.805658
  C      -1.844378     -1.057842      2.907806
  O      -1.444986     -1.566700      3.964553
  C      -1.742952      0.428042      2.654206
  O      -2.194567      1.048557      1.729418
  Br     -0.780219      1.356279      4.126924
  N      -3.111156     -3.006088      2.099344
  C      -6.038426     -6.283179      3.889155
  C      -7.023493     -7.260967      4.073559
  C      -8.343584     -6.897149      3.787399
  C      -8.651174     -5.627142      3.309810
  C      -7.614821     -4.693999      3.134071
  C      -7.907437     -3.377353      2.532408
  O      -9.040165     -3.057326      2.146806
  C      -6.746993     -2.483890      2.439144
  O      -5.604628     -2.696068      2.898152
  Br     -7.062573     -0.772234      1.629846
  N      -6.350606     -5.029985      3.456662
  C      -2.712833     -4.864583      5.642769
  C      -1.844263     -5.214873      6.700299
  C      -2.374377     -5.270021      7.982198
  C      -3.727761     -4.982659      8.205772
  C      -4.527778     -4.619872      7.120529
  C      -5.978366     -4.316599      7.270558
  O      -6.751101     -4.174067      6.335303
  C      -6.488942     -4.328754      8.652536
  O      -3.459093     -2.437298     10.135971
  Br     -5.155480     -1.341894      7.772998
  N      -4.024968     -4.581872      5.877154
  H      -3.085335     -4.531822     -0.948119
  H      -1.892528     -2.402507     -1.521329
  H      -1.450894     -0.720593      0.267394
  H      -6.770721     -8.260947      4.421389
  H      -9.141340     -7.628545      3.927431
  H      -9.662389     -5.328832      3.041680
  H      -0.794020     -5.427492      6.504888
  H      -1.733653     -5.539856      8.822511
  H      -4.157582     -5.024894      9.205236
  N      -3.996601     -2.296328      4.741674
  H      -3.001636     -2.188711      4.978209
  H      -4.554005     -2.189948      5.607011
  H      -4.241564     -1.517293      4.121705
  N      -3.469520     -1.431157      9.572384
  N      -6.943289     -4.414703      9.721070
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258440438825
  N      -4.038846     -4.943509      1.680673
  C      -4.049866     -6.255103      1.084022
  C      -2.706128     -7.005414      1.284381
  N      -2.338662     -7.272284      2.651107
  C      -3.179748     -8.136787      3.436603
  C      -3.964296     -7.403035      4.539301
  N      -4.701098     -6.278533      4.035595
  Mo     -4.342543     -4.221400      3.622944
  N      -2.504036     -4.739171      4.311744
  C      -1.298538     -5.139510      3.625138
  C      -1.200990     -6.652037      3.280119
  H      -0.410304     -4.864636      4.220104
  H      -1.244073     -4.554309      2.698223
  H      -0.994154     -7.214562      4.204955
  H      -0.299816     -6.755707      2.644844
  H      -4.648861     -8.109064      5.038728
  H      -3.253820     -7.073974      5.314219
  H      -3.888050     -8.634612      2.757476
  H      -2.584632     -8.935088      3.923507
  H      -4.245780     -6.182708     -0.000350
  H      -4.874774     -6.837481      1.513911
  H      -1.902154     -6.412114      0.822558
  H      -2.782070     -7.950451      0.708331
  C      -3.339314     -3.936759      1.131658
  C      -2.876942     -3.765366     -0.191977
  C      -2.220930     -2.584582     -0.493247
  C      -1.992434     -1.625527      0.504490
  C      -2.410972     -1.876002      1.815327
  C      -1.858905     -1.053810      2.924805
  O      -1.467373     -1.563806      3.983916
  C      -1.766301      0.433248      2.676007
  O      -2.198643      1.050012      1.739265
  Br     -0.854710      1.370124      4.176354
  N      -3.110050     -3.004294      2.102945
  C      -6.043300     -6.282111      3.895836
  C      -7.029030     -7.256739      4.091828
  C      -8.350413     -6.892437      3.809747
  C      -8.658091     -5.626186      3.322483
  C      -7.620975     -4.696204      3.134111
  C      -7.912079     -3.387411      2.516267
  O      -9.045804     -3.069112      2.131021
  C      -6.750437     -2.497442      2.407228
  O      -5.608261     -2.702403      2.871490
  Br     -7.065110     -0.798986      1.569633
  N      -6.355818     -5.031286      3.456144
  C      -2.725119     -4.861196      5.643700
  C      -1.859663     -5.217756      6.701832
  C      -2.393043     -5.283218      7.981158
  C      -3.746581     -4.996552      8.202100
  C      -4.542959     -4.623422      7.117480
  C      -5.990342     -4.310713      7.268823
  O      -6.760214     -4.145104      6.334377
  C      -6.502077     -4.335823      8.650455
  O      -3.283880     -2.471210     10.019794
  Br     -5.122520     -1.328014      7.796503
  N      -4.037323     -4.578216      5.875403
  H      -3.055355     -4.531942     -0.943640
  H      -1.857586     -2.402542     -1.505407
  H      -1.437092     -0.717518      0.285181
  H      -6.776382     -8.254245      4.446463
  H      -9.148738     -7.621487      3.959060
  H      -9.670056     -5.329081      3.054261
  H      -0.809267     -5.429286      6.507414
  H      -1.755089     -5.559132      8.821661
  H      -4.178445     -5.044540      9.199588
  N      -4.027696     -2.292501      4.737219
  H      -3.037545     -2.186203      4.991030
  H      -4.595874     -2.184451      5.595389
  H      -4.262469     -1.511816      4.115592
  N      -3.305562     -1.465193      9.455081
  N      -6.956529     -4.420310      9.719052
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258532797399
  N      -4.036822     -4.939899      1.679858
  C      -4.047948     -6.249917      1.081797
  C      -2.704436     -7.000585      1.285262
  N      -2.338828     -7.266697      2.652899
  C      -3.180167     -8.133175      3.436452
  C      -3.966404     -7.402356      4.540022
  N      -4.705959     -6.279398      4.037392
  Mo     -4.352591     -4.221619      3.620598
  N      -2.510167     -4.734562      4.315067
  C      -1.302465     -5.133207      3.630442
  C      -1.202838     -6.645540      3.284650
  H      -0.416258     -4.857178      4.227908
  H      -1.246342     -4.547128      2.704089
  H      -0.997605     -7.208423      4.209789
  H      -0.300172     -6.748612      2.651267
  H      -4.648943     -8.110877      5.038368
  H      -3.256695     -7.072812      5.315623
  H      -3.887153     -8.630717      2.755605
  H      -2.584869     -8.931971      3.922753
  H      -4.240763     -6.177516     -0.003302
  H      -4.874033     -6.832233      1.509643
  H      -1.899769     -6.407563      0.824163
  H      -2.778504     -7.946142      0.709592
  C      -3.331644     -3.933608      1.139201
  C      -2.857142     -3.759417     -0.180084
  C      -2.198466     -2.577839     -0.472087
  C      -1.979578     -1.620423      0.529484
  C      -2.409682     -1.873864      1.836094
  C      -1.873529     -1.052753      2.955021
  O      -1.493142     -1.567792      4.016497
  C      -1.785689      0.435494      2.713839
  O      -2.194436      1.051497      1.765403
  Br     -0.925936      1.375582      4.241976
  N      -3.111845     -3.002039      2.114159
  C      -6.049484     -6.282049      3.905769
  C      -7.036941     -7.252506      4.113092
  C      -8.359188     -6.887688      3.833029
  C      -8.665325     -5.626977      3.331810
  C      -7.627041     -4.701193      3.130436
  C      -7.913859     -3.404526      2.488122
  O      -9.047015     -3.090373      2.094815
  C      -6.751758     -2.517921      2.365503
  O      -5.613718     -2.711271      2.845852
  Br     -7.061467     -0.838412      1.488142
  N      -6.361378     -5.034196      3.456497
  C      -2.732778     -4.859245      5.646198
  C      -1.870054     -5.219447      6.706124
  C      -2.407760     -5.294741      7.983719
  C      -3.762774     -5.010192      8.202917
  C      -4.554487     -4.630196      7.117583
  C      -5.999084     -4.311316      7.268389
  O      -6.764274     -4.120048      6.334028
  C      -6.514505     -4.349474      8.648829
  O      -3.085445     -2.479785      9.845506
  Br     -5.100286     -1.292373      7.816149
  N      -4.045014     -4.578141      5.876620
  H      -3.027535     -4.524673     -0.936110
  H      -1.824510     -2.394138     -1.480247
  H      -1.423400     -0.711447      0.317400
  H      -6.785940     -8.246382      4.478088
  H      -9.158557     -7.613558      3.992404
  H      -9.677220     -5.331866      3.060471
  H      -0.819315     -5.429254      6.513435
  H      -1.772419     -5.574679      8.824843
  H      -4.195201     -5.062239      9.200449
  N      -4.065016     -2.293522      4.738041
  H      -3.079310     -2.187523      5.005809
  H      -4.640060     -2.194797      5.590753
  H      -4.295802     -1.506305      4.124626
  N      -3.126819     -1.482605      9.267289
  N      -6.970980     -4.421690      9.717209
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258617580786
  N      -4.038685     -4.938343      1.677290
  C      -4.053475     -6.245778      1.075887
  C      -2.710624     -6.998527      1.276855
  N      -2.343538     -7.266755      2.643744
  C      -3.183159     -8.135914      3.426602
  C      -3.967061     -7.408444      4.534104
  N      -4.708258     -6.285555      4.034435
  Mo     -4.357100     -4.226942      3.619809
  N      -2.511153     -4.742115      4.315183
  C      -1.303517     -5.138100      3.628775
  C      -1.205774     -6.648740      3.275559
  H      -0.417883     -4.866446      4.228862
  H      -1.245441     -4.546669      2.706031
  H      -0.999606     -7.215315      4.198134
  H      -0.304554     -6.750748      2.640100
  H      -4.647850     -8.118531      5.032533
  H      -3.255720     -7.080099      5.308664
  H      -3.891285     -8.631686      2.745687
  H      -2.586407     -8.936032      3.908928
  H      -4.247070     -6.170897     -0.008882
  H      -4.879800     -6.827695      1.503901
  H      -1.905947     -6.405647      0.815403
  H      -2.786091     -7.943211      0.700139
  C      -3.328910     -3.932100      1.144027
  C      -2.851264     -3.750796     -0.173262
  C      -2.190863     -2.568099     -0.456950
  C      -1.972291     -1.617035      0.550679
  C      -2.405153     -1.877289      1.855396
  C      -1.870449     -1.062761      2.980842
  O      -1.495911     -1.586068      4.041480
  C      -1.776137      0.426197      2.747674
  O      -2.182513      1.047834      1.801867
  Br     -0.910738      1.356328      4.276731
  N      -3.111450     -3.005036      2.124112
  C      -6.052489     -6.286504      3.908987
  C      -7.041279     -7.254483      4.121366
  C      -8.363551     -6.888903      3.842972
  C      -8.668307     -5.630618      3.335629
  C      -7.629529     -4.706630      3.129869
  C      -7.913897     -3.415050      2.477668
  O      -9.046410     -3.104022      2.077714
  C      -6.752616     -2.527890      2.354672
  O      -5.616503     -2.719594      2.838624
  Br     -7.058852     -0.851050      1.473565
  N      -6.363913     -5.038840      3.458150
  C      -2.731281     -4.863534      5.646446
  C      -1.865070     -5.215536      6.707021
  C      -2.400449     -5.286990      7.985909
  C      -3.756432     -5.006256      8.207569
  C      -4.552098     -4.636300      7.120646
  C      -5.997917     -4.323869      7.271044
  O      -6.764568     -4.129837      6.338153
  C      -6.513447     -4.359488      8.650893
  O      -3.041303     -2.395448      9.783650
  Br     -5.127309     -1.269797      7.798731
  N      -4.044399     -4.587314      5.878079
  H      -3.021383     -4.510779     -0.933988
  H      -1.815564     -2.378909     -1.463256
  H      -1.414969     -0.707124      0.345301
  H      -6.791684     -8.247138      4.490286
  H      -9.163507     -7.613034      4.006855
  H      -9.679677     -5.336058      3.063105
  H      -0.813888     -5.423321      6.514361
  H      -1.761952     -5.560147      8.827205
  H      -4.183305     -5.055460      9.208149
  N      -4.080974     -2.299557      4.737250
  H      -3.098981     -2.191254      5.015091
  H      -4.664864     -2.197900      5.581367
  H      -4.310554     -1.512155      4.126173
  N      -3.106898     -1.417409      9.177416
  N      -6.971043     -4.424823      9.720020
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258730358742
  N      -4.038350     -4.936467      1.676445
  C      -4.052276     -6.241869      1.073259
  C      -2.709848     -6.993590      1.275598
  N      -2.344810     -7.261313      2.642878
  C      -3.181967     -8.133976      3.424075
  C      -3.968015     -7.410588      4.532672
  N      -4.711882     -6.290136      4.032090
  Mo     -4.365749     -4.230906      3.616707
  N      -2.516527     -4.743278      4.319953
  C      -1.306343     -5.134895      3.636763
  C      -1.207233     -6.643357      3.274988
  H      -0.424398     -4.869085      4.244604
  H      -1.241250     -4.536330      2.719327
  H      -0.998277     -7.213280      4.194530
  H      -0.307619     -6.741376      2.637191
  H      -4.647136     -8.122822      5.030219
  H      -3.257256     -7.081245      5.307157
  H      -3.888884     -8.630088      2.742638
  H      -2.582678     -8.932774      3.904722
  H      -4.244356     -6.165258     -0.011569
  H      -4.878639     -6.824304      1.500389
  H      -1.904563     -6.400540      0.815565
  H      -2.784651     -7.938001      0.698987
  C      -3.322380     -3.930513      1.151055
  C      -2.836519     -3.743317     -0.161942
  C      -2.174572     -2.559128     -0.436358
  C      -1.960630     -1.613142      0.576903
  C      -2.400911     -1.879569      1.877996
  C      -1.873481     -1.070394      3.011215
  O      -1.503717     -1.601461      4.069991
  C      -1.781772      0.419518      2.789157
  O      -2.185188      1.045335      1.845379
  Br     -0.928510      1.342977      4.327660
  N      -3.110079     -3.007374      2.135530
  C      -6.057037     -6.289224      3.917494
  C      -7.046509     -7.253037      4.143704
  C      -8.369508     -6.888577      3.867667
  C      -8.674036     -5.634807      3.349876
  C      -7.635070     -4.712668      3.133697
  C      -7.918675     -3.429340      2.465985
  O      -9.050601     -3.124062      2.061216
  C      -6.758839     -2.539619      2.338902
  O      -5.622636     -2.728962      2.820091
  Br     -7.066024     -0.865848      1.454237
  N      -6.369176     -5.042392      3.462898
  C      -2.738614     -4.861243      5.649823
  C      -1.871722     -5.204231      6.713458
  C      -2.409632     -5.270147      7.991222
  C      -3.767585     -4.995494      8.208695
  C      -4.563987     -4.638125      7.117464
  C      -6.008930     -4.327800      7.259017
  O      -6.769728     -4.111805      6.325895
  C      -6.536887     -4.370553      8.631321
  O      -2.891305     -2.419020      9.593629
  Br     -5.108025     -1.259538      7.797185
  N      -4.053301     -4.590608      5.877824
  H      -3.002884     -4.499222     -0.925873
  H      -1.794376     -2.365872     -1.440177
  H      -1.402387     -0.701769      0.379411
  H      -6.797401     -8.243768      4.518367
  H      -9.169557     -7.610541      4.041029
  H      -9.685196     -5.342453      3.075659
  H      -0.818646     -5.409490      6.526685
  H      -1.771098     -5.535515      8.835560
  H      -4.195137     -5.040849      9.208138
  N      -4.108573     -2.300586      4.734421
  H      -3.130642     -2.189956      5.025062
  H      -4.703079     -2.197357      5.572310
  H      -4.333642     -1.511750      4.124762
  N      -2.979550     -1.451053      8.974441
  N      -7.006076     -4.440204      9.696161
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258834654745
  N      -4.042854     -4.933542      1.676777
  C      -4.057772     -6.236511      1.069213
  C      -2.715421     -6.989323      1.268898
  N      -2.348916     -7.257181      2.635605
  C      -3.181869     -8.133711      3.416934
  C      -3.966953     -7.414324      4.529259
  N      -4.713913     -6.294843      4.030262
  Mo     -4.371346     -4.235574      3.618280
  N      -2.515373     -4.748007      4.319865
  C      -1.305575     -5.135045      3.634992
  C      -1.208028     -6.642017      3.264866
  H      -0.423783     -4.875291      4.246137
  H      -1.237580     -4.530053      2.721644
  H      -0.994979     -7.215682      4.181283
  H      -0.311532     -6.737819      2.622295
  H      -4.643915     -8.128784      5.026609
  H      -3.255186     -7.084658      5.302966
  H      -3.889878     -8.629509      2.736113
  H      -2.579057     -8.932331      3.893729
  H      -4.250696     -6.156669     -0.015435
  H      -4.883845     -6.819600      1.495938
  H      -1.910712     -6.395774      0.808526
  H      -2.791450     -7.933370      0.691696
  C      -3.323428     -3.926171      1.159535
  C      -2.838142     -3.726697     -0.151610
  C      -2.175267     -2.540122     -0.414974
  C      -1.956498     -1.605656      0.607846
  C      -2.396761     -1.883553      1.906629
  C      -1.862722     -1.090618      3.046741
  O      -1.502591     -1.633589      4.102036
  C      -1.751433      0.398637      2.838701
  O      -2.159608      1.038817      1.908481
  Br     -0.863459      1.291181      4.375961
  N      -3.110313     -3.011275      2.151349
  C      -6.060182     -6.291491      3.927279
  C      -7.050076     -7.252014      4.164366
  C      -8.374174     -6.888475      3.890678
  C      -8.679053     -5.637607      3.365543
  C      -7.640028     -4.717123      3.141774
  C      -7.921288     -3.442322      2.456929
  O      -9.050883     -3.140710      2.047411
  C      -6.761657     -2.553817      2.322928
  O      -5.626433     -2.739090      2.810584
  Br     -7.065971     -0.891796      1.414741
  N      -6.373505     -5.044273      3.472776
  C      -2.735055     -4.862528      5.649480
  C      -1.867233     -5.194987      6.716271
  C      -2.405888     -5.251118      7.996467
  C      -3.766270     -4.982627      8.213553
  C      -4.563341     -4.641221      7.117860
  C      -6.010145     -4.345636      7.251112
  O      -6.769143     -4.128437      6.317206
  C      -6.546665     -4.390712      8.618867
  O      -2.824875     -2.339473      9.436393
  Br     -5.157467     -1.245007      7.774645
  N      -4.050251     -4.596304      5.879646
  H      -3.005619     -4.475737     -0.922831
  H      -1.798811     -2.336900     -1.418100
  H      -1.394668     -0.694662      0.418884
  H      -6.800999     -8.242159      4.541446
  H      -9.174213     -7.609112      4.070605
  H      -9.690487     -5.347858      3.087612
  H      -0.812655     -5.397876      6.534366
  H      -1.764757     -5.505460      8.843408
  H      -4.194967     -5.023201      9.215489
  N      -4.127980     -2.309387      4.738230
  H      -3.152076     -2.193175      5.033882
  H      -4.728783     -2.225666      5.573693
  H      -4.354935     -1.515276      4.136927
  N      -2.953500     -1.401126      8.780108
  N      -7.031651     -4.467010      9.675660
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.258970765753
  N      -4.040591     -4.933080      1.675630
  C      -4.054044     -6.234777      1.065959
  C      -2.712988     -6.988822      1.266893
  N      -2.349702     -7.257021      2.634094
  C      -3.183097     -8.134309      3.414107
  C      -3.968771     -7.416317      4.527086
  N      -4.716278     -6.297234      4.027823
  Mo     -4.374772     -4.237289      3.615251
  N      -2.518771     -4.749495      4.319950
  C      -1.308053     -5.136295      3.637702
  C      -1.209660     -6.642685      3.264745
  H      -0.427186     -4.879494      4.251439
  H      -1.236462     -4.529429      2.725771
  H      -0.996510     -7.217907      4.180338
  H      -0.312750     -6.736470      2.622141
  H      -4.645762     -8.131599      5.023203
  H      -3.257822     -7.086750      5.301584
  H      -3.891578     -8.628477      2.732566
  H      -2.580697     -8.933979      3.889634
  H      -4.245126     -6.152740     -0.018979
  H      -4.881429     -6.817932      1.490096
  H      -1.907141     -6.395503      0.808199
  H      -2.789213     -7.932409      0.689048
  C      -3.317287     -3.925292      1.163191
  C      -2.827452     -3.720563     -0.145688
  C      -2.163417     -2.532781     -0.402074
  C      -1.947371     -1.602094      0.625092
  C      -2.393566     -1.883817      1.921103
  C      -1.866366     -1.092423      3.066088
  O      -1.514682     -1.633177      4.125620
  C      -1.750155      0.398294      2.858260
  O      -2.156902      1.042218      1.929716
  Br     -0.854003      1.283554      4.395089
  N      -3.106432     -3.013858      2.158804
  C      -6.062896     -6.291648      3.931312
  C      -7.052283     -7.249629      4.178301
  C      -8.376832     -6.884986      3.909539
  C      -8.682567     -5.635444      3.380169
  C      -7.643611     -4.717377      3.148127
  C      -7.923627     -3.447575      2.453355
  O      -9.052537     -3.150002      2.037513
  C      -6.763204     -2.562273      2.310453
  O      -5.626915     -2.746635      2.797296
  Br     -7.065486     -0.908236      1.389373
  N      -6.376750     -5.044603      3.476591
  C      -2.740589     -4.863756      5.647812
  C      -1.872231     -5.198874      6.711925
  C      -2.408030     -5.254357      7.992383
  C      -3.767400     -4.986203      8.211172
  C      -4.567764     -4.641797      7.117884
  C      -6.013651     -4.347637      7.255118
  O      -6.774629     -4.121603      6.325968
  C      -6.548918     -4.403975      8.625698
  O      -2.762549     -2.302512      9.351413
  Br     -5.164157     -1.255757      7.779072
  N      -4.055805     -4.594877      5.878603
  H      -2.992735     -4.467409     -0.920694
  H      -1.785507     -2.324878     -1.403067
  H      -1.384635     -0.690580      0.441148
  H      -6.802238     -8.239219      4.556915
  H      -9.176978     -7.603247      4.096312
  H      -9.694389     -5.346274      3.104249
  H      -0.817725     -5.401007      6.528029
  H      -1.765474     -5.508590      8.837788
  H      -4.194428     -5.029059      9.213559
  N      -4.145403     -2.308407      4.731635
  H      -3.174093     -2.181265      5.042774
  H      -4.759743     -2.210794      5.556282
  H      -4.367094     -1.522138      4.114653
  N      -2.918743     -1.381621      8.676344
  N      -7.038884     -4.495846      9.678545
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.259088707471
  N      -4.040740     -4.935367      1.677105
  C      -4.050530     -6.236246      1.066052
  C      -2.709532     -6.989792      1.269321
  N      -2.349784     -7.256894      2.637652
  C      -3.183620     -8.134833      3.416051
  C      -3.970870     -7.417968      4.528684
  N      -4.718119     -6.298623      4.029894
  Mo     -4.374359     -4.238613      3.617737
  N      -2.518236     -4.749996      4.318777
  C      -1.306829     -5.138227      3.639089
  C      -1.208856     -6.645209      3.268090
  H      -0.425563     -4.881066      4.252101
  H      -1.234748     -4.533504      2.725868
  H      -0.996520     -7.219962      4.184256
  H      -0.311627     -6.739407      2.625748
  H      -4.648410     -8.134381      5.022336
  H      -3.261943     -7.088412      5.305068
  H      -3.892282     -8.627778      2.733655
  H      -2.582254     -8.935392      3.891412
  H      -4.238996     -6.153139     -0.019405
  H      -4.879009     -6.820869      1.486317
  H      -1.903256     -6.395694      0.812449
  H      -2.784135     -7.933344      0.690838
  C      -3.318849     -3.925954      1.165604
  C      -2.832351     -3.716646     -0.144143
  C      -2.169181     -2.527999     -0.398286
  C      -1.950288     -1.600494      0.631585
  C      -2.395580     -1.884521      1.927133
  C      -1.866630     -1.093912      3.071959
  O      -1.517404     -1.630051      4.134776
  C      -1.746106      0.398009      2.859563
  O      -2.161400      1.044251      1.935021
  Br     -0.832463      1.281163      4.390066
  N      -3.106454     -3.016693      2.163649
  C      -6.064136     -6.293248      3.929437
  C      -7.053252     -7.251584      4.176886
  C      -8.377498     -6.886656      3.906768
  C      -8.684049     -5.636820      3.376869
  C      -7.645589     -4.718801      3.146570
  C      -7.924019     -3.448828      2.451440
  O      -9.050720     -3.155259      2.026617
  C      -6.763971     -2.561170      2.316856
  O      -5.627688     -2.747097      2.803219
  Br     -7.065185     -0.904418      1.403424
  N      -6.378737     -5.045577      3.476757
  C      -2.741613     -4.864731      5.645652
  C      -1.875420     -5.202332      6.709312
  C      -2.410645     -5.258328      7.988606
  C      -3.769396     -4.988757      8.206638
  C      -4.568590     -4.639957      7.115351
  C      -6.014089     -4.343736      7.254475
  O      -6.773942     -4.112619      6.326191
  C      -6.550213     -4.410704      8.626891
  O      -2.725978     -2.265092      9.338499
  Br     -5.175534     -1.258425      7.782510
  N      -4.056448     -4.591892      5.877021
  H      -3.001816     -4.460035     -0.921634
  H      -1.793167     -2.316402     -1.400128
  H      -1.386592     -0.689676      0.448843
  H      -6.802209     -8.241312      4.554892
  H      -9.177706     -7.604509      4.092920
  H      -9.695927     -5.348545      3.099763
  H      -0.821403     -5.403621      6.523050
  H      -1.768693     -5.512776      8.832822
  H      -4.200137     -5.032112      9.206740
  N      -4.143449     -2.310494      4.731961
  H      -3.172091     -2.173529      5.039971
  H      -4.757101     -2.211982      5.559246
  H      -4.370582     -1.531738      4.105507
  N      -2.904975     -1.356901      8.652128
  N      -7.047055     -4.512812      9.674937
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.259222201321
  N      -4.038284     -4.934751      1.678018
  C      -4.044107     -6.234473      1.065552
  C      -2.702459     -6.985709      1.274181
  N      -2.348146     -7.250146      2.644786
  C      -3.182577     -8.130249      3.419912
  C      -3.973397     -7.415848      4.531303
  N      -4.722646     -6.297849      4.032456
  Mo     -4.379739     -4.238552      3.617075
  N      -2.523008     -4.743291      4.321259
  C      -1.308239     -5.131543      3.646641
  C      -1.208270     -6.639167      3.277772
  H      -0.429376     -4.871037      4.261673
  H      -1.234451     -4.528850      2.732169
  H      -0.998190     -7.213272      4.195002
  H      -0.309330     -6.733271      2.637661
  H      -4.649849     -8.134713      5.022955
  H      -3.266851     -7.084705      5.309455
  H      -3.889092     -8.623407      2.735341
  H      -2.581827     -8.930896      3.896262
  H      -4.228566     -6.151239     -0.020750
  H      -4.873524     -6.821132      1.481554
  H      -1.895681     -6.390070      0.820082
  H      -2.772048     -7.929913      0.695779
  C      -3.314601     -3.924654      1.171340
  C      -2.824213     -3.709715     -0.136125
  C      -2.160170     -2.520099     -0.383025
  C      -1.944057     -1.596463      0.650660
  C      -2.394690     -1.884705      1.943301
  C      -1.873976     -1.098115      3.094048
  O      -1.531594     -1.636544      4.157421
  C      -1.756464      0.394885      2.888298
  O      -2.163465      1.044819      1.961969
  Br     -0.865833      1.275311      4.437564
  N      -3.105952     -3.017819      2.173092
  C      -6.069311     -6.292224      3.934911
  C      -7.058117     -7.248572      4.191548
  C      -8.382942     -6.882896      3.923675
  C      -8.690012     -5.636506      3.385974
  C      -7.651658     -4.720752      3.147690
  C      -7.927173     -3.457407      2.440592
  O      -9.052558     -3.168812      2.007425
  C      -6.767125     -2.570675      2.301915
  O      -5.630677     -2.751805      2.790596
  Br     -7.068959     -0.920598      1.377209
  N      -6.384540     -5.046323      3.479414
  C      -2.748449     -4.859066      5.647515
  C      -1.885675     -5.197836      6.714319
  C      -2.423495     -5.261682      7.991247
  C      -3.783496     -4.997223      8.206305
  C      -4.578830     -4.643624      7.113982
  C      -6.022668     -4.341328      7.251010
  O      -6.776809     -4.089391      6.322968
  C      -6.565468     -4.424964      8.620241
  O      -2.576214     -2.284851      9.142473
  Br     -5.148291     -1.267990      7.803901
  N      -4.063460     -4.586838      5.877211
  H      -2.992576     -4.448475     -0.917926
  H      -1.780510     -2.304420     -1.382985
  H      -1.379338     -0.685625      0.472862
  H      -6.806145     -8.235558      4.575574
  H      -9.183501     -7.598415      4.117009
  H      -9.702396     -5.350120      3.109071
  H      -0.831301     -5.396940      6.528553
  H      -1.783669     -5.517833      8.835269
  H      -4.217799     -5.043686      9.204606
  N      -4.163247     -2.310342      4.732406
  H      -3.194883     -2.171933      5.046406
  H      -4.780134     -2.215290      5.556326
  H      -4.388083     -1.533418      4.103455
  N      -2.802959     -1.390006      8.450724
  N      -7.069400     -4.529432      9.664880
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.259386891441
  N      -4.037785     -4.934096      1.682069
  C      -4.041299     -6.232045      1.066891
  C      -2.699197     -6.981138      1.280164
  N      -2.350287     -7.242885      2.652893
  C      -3.184704     -8.125892      3.424385
  C      -3.976871     -7.414413      4.536178
  N      -4.727533     -6.296876      4.038997
  Mo     -4.383411     -4.239660      3.621203
  N      -2.525825     -4.737851      4.324959
  C      -1.308487     -5.126846      3.653911
  C      -1.209392     -6.635366      3.287618
  H      -0.431564     -4.863092      4.270082
  H      -1.233652     -4.526748      2.737885
  H      -1.002582     -7.208710      4.205965
  H      -0.309377     -6.731812      2.649416
  H      -4.652044     -8.135694      5.026276
  H      -3.271439     -7.082698      5.315159
  H      -3.890006     -8.618414      2.738266
  H      -2.584423     -8.927196      3.900491
  H      -4.222038     -6.147485     -0.019884
  H      -4.871542     -6.820887      1.478584
  H      -1.891989     -6.383854      0.828917
  H      -2.763886     -7.925814      0.701928
  C      -3.314375     -3.922512      1.179571
  C      -2.825513     -3.699361     -0.127171
  C      -2.161852     -2.508520     -0.367376
  C      -1.943636     -1.591060      0.671223
  C      -2.393861     -1.885814      1.962550
  C      -1.874077     -1.107164      3.118483
  O      -1.536233     -1.651995      4.179935
  C      -1.753136      0.385537      2.921638
  O      -2.155976      1.044066      1.998894
  Br     -0.864291      1.254082      4.481168
  N      -3.106825     -3.019159      2.185977
  C      -6.074366     -6.292250      3.939318
  C      -7.063848     -7.247332      4.199920
  C      -8.388359     -6.882709      3.928029
  C      -8.694652     -5.640303      3.382409
  C      -7.656331     -4.724999      3.143227
  C      -7.927795     -3.466835      2.426653
  O      -9.049476     -3.183993      1.980980
  C      -6.770046     -2.576504      2.296007
  O      -5.634594     -2.753934      2.788545
  Br     -7.075721     -0.925944      1.370491
  N      -6.389902     -5.047980      3.481151
  C      -2.749972     -4.852784      5.651492
  C      -1.888340     -5.191039      6.720061
  C      -2.427005     -5.259673      7.995784
  C      -3.788548     -5.000994      8.210522
  C      -4.581659     -4.648233      7.116811
  C      -6.026114     -4.344709      7.250353
  O      -6.773603     -4.077076      6.321401
  C      -6.577843     -4.444323      8.614109
  O      -2.451023     -2.269470      8.924840
  Br     -5.140205     -1.275985      7.820539
  N      -4.065373     -4.584599      5.880976
  H      -2.994471     -4.432639     -0.914930
  H      -1.783362     -2.286975     -1.366811
  H      -1.377988     -0.680084      0.497762
  H      -6.811838     -8.231028      4.591088
  H      -9.189719     -7.597202      4.123816
  H      -9.706838     -5.357189      3.100915
  H      -0.833612     -5.388038      6.533544
  H      -1.787106     -5.514202      8.839698
  H      -4.222551     -5.046852      9.208746
  N      -4.177087     -2.312278      4.738817
  H      -3.210704     -2.172442      5.054303
  H      -4.795528     -2.226589      5.560647
  H      -4.404132     -1.538164      4.109551
  N      -2.742497     -1.401003      8.222940
  N      -7.095221     -4.552313      9.652081
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.259578581688
  N      -4.037199     -4.935581      1.686592
  C      -4.040539     -6.232577      1.068013
  C      -2.698410     -6.980210      1.285675
  N      -2.355090     -7.239558      2.660433
  C      -3.190194     -8.124850      3.428053
  C      -3.980978     -7.414250      4.540774
  N      -4.731083     -6.295315      4.046338
  Mo     -4.380885     -4.242212      3.627511
  N      -2.526558     -4.735414      4.327698
  C      -1.307690     -5.127529      3.658540
  C      -1.212285     -6.637583      3.297562
  H      -0.431722     -4.858916      4.273469
  H      -1.233867     -4.532483      2.739314
  H      -1.011538     -7.209159      4.217946
  H      -0.310638     -6.739739      2.662934
  H      -4.655431     -8.136616      5.030786
  H      -3.274811     -7.082977      5.319374
  H      -3.894975     -8.616459      2.740868
  H      -2.591287     -8.927423      3.904304
  H      -4.217813     -6.145676     -0.018823
  H      -4.871792     -6.823151      1.475609
  H      -1.890359     -6.381659      0.837456
  H      -2.758420     -7.925449      0.707920
  C      -3.319220     -3.921007      1.183241
  C      -2.842677     -3.688683     -0.126127
  C      -2.181214     -2.496650     -0.364394
  C      -1.952809     -1.586019      0.677414
  C      -2.391553     -1.888411      1.971264
  C      -1.860606     -1.122226      3.129305
  O      -1.522883     -1.677903      4.185014
  C      -1.727169      0.367329      2.942393
  O      -2.134373      1.039423      2.031662
  Br     -0.805941      1.214298      4.496767
  N      -3.106446     -3.021210      2.193240
  C      -6.077410     -6.293384      3.936656
  C      -7.068373     -7.249353      4.191170
  C      -8.391266     -6.886687      3.910288
  C      -8.695619     -5.646316      3.361915
  C      -7.657175     -4.728863      3.131992
  C      -7.925764     -3.467801      2.419366
  O      -9.043140     -3.185718      1.965789
  C      -6.771778     -2.570840      2.309197
  O      -5.635802     -2.749756      2.800946
  Br     -7.087801     -0.904438      1.408975
  N      -6.392623     -5.050100      3.477616
  C      -2.746291     -4.848398      5.655843
  C      -1.881663     -5.187398      6.723327
  C      -2.417003     -5.258319      7.999869
  C      -3.779005     -5.002744      8.217785
  C      -4.573445     -4.654690      7.123762
  C      -6.023388     -4.358544      7.256877
  O      -6.769607     -4.101196      6.324967
  C      -6.577759     -4.465158      8.616468
  O      -2.406300     -2.157928      8.816969
  Br     -5.189532     -1.300977      7.821220
  N      -4.062356     -4.587028      5.886853
  H      -3.017328     -4.415207     -0.919222
  H      -1.812486     -2.268412     -1.366068
  H      -1.387395     -0.674654      0.503718
  H      -6.817075     -8.230643      4.587040
  H      -9.193546     -7.602304      4.101224
  H      -9.706868     -5.365425      3.074461
  H      -0.827297     -5.383449      6.531764
  H      -1.774545     -5.511008      8.842925
  H      -4.209668     -5.043149      9.216266
  N      -4.173831     -2.314398      4.748691
  H      -3.209224     -2.176430      5.064112
  H      -4.796430     -2.237167      5.566876
  H      -4.402714     -1.548410      4.115367
  N      -2.769013     -1.335854      8.092463
  N      -7.107566     -4.582049      9.647431
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.259872447359
  N      -4.033399     -4.930668      1.692088
  C      -4.038285     -6.226180      1.070064
  C      -2.698810     -6.976818      1.290119
  N      -2.358761     -7.237161      2.665205
  C      -3.194394     -8.124068      3.430328
  C      -3.983127     -7.415539      4.546019
  N      -4.733378     -6.295783      4.054046
  Mo     -4.381505     -4.243367      3.631836
  N      -2.528612     -4.735143      4.335450
  C      -1.309892     -5.127643      3.666947
  C      -1.216066     -6.637206      3.304716
  H      -0.434717     -4.860697      4.282959
  H      -1.234133     -4.532172      2.748528
  H      -1.017601     -7.209513      4.224776
  H      -0.313789     -6.740249      2.671590
  H      -4.656726     -8.138931      5.035562
  H      -3.275354     -7.086323      5.323888
  H      -3.900461     -8.612656      2.742650
  H      -2.596413     -8.928630      3.904153
  H      -4.211374     -6.135381     -0.016905
  H      -4.872319     -6.815378      1.473935
  H      -1.888041     -6.380855      0.843361
  H      -2.760641     -7.921807      0.712680
  C      -3.315407     -3.914004      1.191437
  C      -2.840129     -3.677131     -0.117636
  C      -2.177887     -2.484722     -0.352178
  C      -1.949544     -1.576751      0.692388
  C      -2.387861     -1.883088      1.986060
  C      -1.860955     -1.118496      3.149151
  O      -1.530749     -1.677266      4.207371
  C      -1.722709      0.370370      2.963657
  O      -2.124261      1.044888      2.051682
  Br     -0.803638      1.217141      4.517269
  N      -3.102800     -3.017014      2.204393
  C      -6.079258     -6.293932      3.943217
  C      -7.071340     -7.247194      4.201747
  C      -8.393454     -6.886367      3.915808
  C      -8.695830     -5.649811      3.357760
  C      -7.655971     -4.733582      3.125886
  C      -7.922672     -3.476258      2.406021
  O      -9.037835     -3.199077      1.945157
  C      -6.770303     -2.575128      2.302136
  O      -5.636587     -2.750852      2.797544
  Br     -7.088644     -0.904316      1.411989
  N      -6.392953     -5.053148      3.476366
  C      -2.749717     -4.848939      5.663797
  C      -1.884817     -5.189828      6.730961
  C      -2.421601     -5.259599      8.007574
  C      -3.784682     -5.004221      8.225472
  C      -4.577997     -4.658230      7.130478
  C      -6.029805     -4.365194      7.262441
  O      -6.774092     -4.108923      6.329196
  C      -6.585156     -4.477004      8.620214
  O      -2.304613     -2.144415      8.592009
  Br     -5.179381     -1.331096      7.836193
  N      -4.066517     -4.590236      5.893745
  H      -3.015394     -4.399812     -0.913114
  H      -1.809578     -2.253076     -1.353152
  H      -1.385176     -0.663718      0.520914
  H      -6.821091     -8.225595      4.605523
  H      -9.196424     -7.600199      4.109962
  H      -9.705935     -5.370620      3.064836
  H      -0.829990     -5.383089      6.538809
  H      -1.779420     -5.510648      8.852008
  H      -4.214301     -5.039714      9.225137
  N      -4.187929     -2.316465      4.756243
  H      -3.225494     -2.178436      5.080800
  H      -4.819115     -2.249318      5.567239
  H      -4.416333     -1.548262      4.124332
  N      -2.741116     -1.354702      7.873541
  N      -7.122280     -4.600792      9.646655
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.260290260303
  N      -4.026562     -4.921431      1.699201
  C      -4.034667     -6.217379      1.075794
  C      -2.700774     -6.976118      1.296848
  N      -2.361878     -7.241241      2.670067
  C      -3.199385     -8.127118      3.434901
  C      -3.985696     -7.418067      4.553432
  N      -4.732725     -6.296004      4.060919
  Mo     -4.381656     -4.242725      3.635687
  N      -2.534622     -4.739689      4.349515
  C      -1.319110     -5.130795      3.678260
  C      -1.223401     -6.638363      3.313978
  H      -0.443583     -4.868021      4.295060
  H      -1.242429     -4.532437      2.762091
  H      -1.027276     -7.211731      4.233649
  H      -0.318866     -6.740330      2.684386
  H      -4.661386     -8.139090      5.042437
  H      -3.275778     -7.093794      5.330948
  H      -3.907959     -8.610997      2.746913
  H      -2.603388     -8.934352      3.905675
  H      -4.202762     -6.122748     -0.011489
  H      -4.872916     -6.800754      1.478110
  H      -1.885558     -6.386804      0.849923
  H      -2.771257     -7.920360      0.720146
  C      -3.309719     -3.900838      1.199078
  C      -2.832049     -3.668381     -0.110014
  C      -2.168929     -2.476126     -0.346854
  C      -1.946101     -1.564241      0.696326
  C      -2.388665     -1.867035      1.990625
  C      -1.870716     -1.093285      3.155446
  O      -1.555036     -1.647313      4.223282
  C      -1.721711      0.392353      2.958064
  O      -2.110420      1.057898      2.034696
  Br     -0.815343      1.254735      4.502005
  N      -3.100830     -3.003075      2.210418
  C      -6.077611     -6.296628      3.943595
  C      -7.069214     -7.249317      4.199637
  C      -8.390240     -6.893889      3.904977
  C      -8.690317     -5.658237      3.341318
  C      -7.648997     -4.740956      3.111084
  C      -7.919473     -3.481932      2.393259
  O      -9.034983     -3.208460      1.930706
  C      -6.768357     -2.576073      2.294051
  O      -5.640008     -2.750578      2.795055
  Br     -7.086375     -0.900177      1.414825
  N      -6.388310     -5.058685      3.464818
  C      -2.759771     -4.859277      5.676847
  C      -1.891966     -5.211576      6.736959
  C      -2.430236     -5.277873      8.014620
  C      -3.790467     -5.008730      8.234235
  C      -4.586178     -4.656861      7.143080
  C      -6.039539     -4.363722      7.279217
  O      -6.790268     -4.128945      6.346489
  C      -6.584689     -4.465968      8.642753
  O      -2.198103     -2.149933      8.416736
  Br     -5.141634     -1.374338      7.861597
  N      -4.075910     -4.596472      5.906296
  H      -3.004217     -4.394767     -0.901488
  H      -1.796893     -2.247453     -1.346367
  H      -1.383506     -0.649554      0.523875
  H      -6.821379     -8.227176      4.608166
  H      -9.192378     -7.608020      4.097738
  H      -9.698030     -5.379499      3.042489
  H      -0.837345     -5.404192      6.544659
  H      -1.790288     -5.535144      8.860701
  H      -4.216031     -5.036114      9.235724
  N      -4.206852     -2.314191      4.764049
  H      -3.244530     -2.171130      5.099683
  H      -4.847931     -2.256321      5.571135
  H      -4.439629     -1.536187      4.138222
  N      -2.695057     -1.378867      7.721901
  N      -7.116670     -4.597139      9.670870
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -13988.115298097053
  N      -4.023919     -4.916759      1.704475
  C      -4.033739     -6.211473      1.078553
  C      -2.701838     -6.974098      1.300560
  N      -2.364490     -7.240578      2.673658
  C      -3.202796     -8.127180      3.437284
  C      -3.988462     -7.418968      4.557331
  N      -4.734469     -6.295420      4.065894
  Mo     -4.382265     -4.244500      3.640410
  N      -2.537066     -4.741347      4.356355
  C      -1.322434     -5.131273      3.683391
  C      -1.226413     -6.638423      3.319233
  H      -0.446143     -4.868524      4.299566
  H      -1.246818     -4.532451      2.767218
  H      -1.031963     -7.212392      4.238976
  H      -0.320758     -6.740845      2.691257
  H      -4.664951     -8.139630      5.045581
  H      -3.278117     -7.096407      5.335241
  H      -3.912384     -8.608332      2.748176
  H      -2.607853     -8.936507      3.905845
  H      -4.199601     -6.114621     -0.008918
  H      -4.873989     -6.793023      1.479214
  H      -1.885002     -6.386604      0.854126
  H      -2.774620     -7.918164      0.723673
  C      -3.308075     -3.893681      1.207444
  C      -2.831012     -3.658134     -0.100938
  C      -2.167498     -2.464991     -0.334219
  C      -1.944058     -1.556769      0.711997
  C      -2.388371     -1.862203      2.005069
  C      -1.872575     -1.091959      3.172792
  O      -1.566438     -1.648117      4.241710
  C      -1.711420      0.392140      2.977643
  O      -2.093769      1.061439      2.055136
  Br     -0.799078      1.244144      4.525149
  N      -3.100955     -2.998536      2.220673
  C      -6.079385     -6.297461      3.944807
  C      -7.070716     -7.250378      4.199130
  C      -8.391402     -6.897166      3.899326
  C      -8.690181     -5.662125      3.333245
  C      -7.648704     -4.744361      3.104813
  C      -7.919026     -3.486511      2.383861
  O      -9.032696     -3.215583      1.915435
  C      -6.768721     -2.578582      2.289498
  O      -5.642807     -2.751905      2.795483
  Br     -7.086409     -0.903626      1.407624
  N      -6.388740     -5.060482      3.462503
  C      -2.760908     -4.862500      5.684277
  C      -1.892050     -5.216193      6.743049
  C      -2.429277     -5.279567      8.022645
  C      -3.787771     -5.005973      8.246173
  C      -4.585616     -4.655442      7.154778
  C      -6.040481     -4.365381      7.289499
  O      -6.793235     -4.143187      6.355347
  C      -6.585415     -4.463873      8.653804
  O      -2.131418     -2.115961      8.203683
  Br     -5.133456     -1.419353      7.881205
  N      -4.075943     -4.597789      5.916618
  H      -3.003878     -4.382494     -0.893547
  H      -1.794835     -2.233744     -1.333025
  H      -1.379999     -0.642801      0.542329
  H      -6.824225     -8.227875      4.609928
  H      -9.193414     -7.611597      4.090673
  H      -9.696944     -5.384588      3.030265
  H      -0.837809     -5.410391      6.550909
  H      -1.789020     -5.538566      8.867566
  H      -4.208408     -5.028620      9.252370
  N      -4.220135     -2.317132      4.771880
  H      -3.260938     -2.171730      5.115944
  H      -4.867350     -2.269644      5.572415
  H      -4.451114     -1.534666      4.151240
  N      -2.703265     -1.381009      7.526317
  N      -7.117508     -4.597592      9.681411
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.260758273851
  N      -4.024594     -4.917484      1.703365
  C      -4.034354     -6.212235      1.078290
  C      -2.701257     -6.976308      1.299208
  N      -2.362279     -7.242373      2.672222
  C      -3.200842     -8.128720      3.436317
  C      -3.988375     -7.419665      4.554466
  N      -4.733780     -6.295341      4.062795
  Mo     -4.382790     -4.246321      3.640021
  N      -2.537660     -4.744048      4.356979
  C      -1.323212     -5.132312      3.681229
  C      -1.224574     -6.638990      3.316789
  H      -0.444820     -4.869365      4.296524
  H      -1.249803     -4.531671      2.765034
  H      -1.028564     -7.213851      4.236317
  H      -0.318484     -6.739824      2.688257
  H      -4.666424     -8.139308      5.042589
  H      -3.279382     -7.096238      5.333719
  H      -3.909805     -8.610080      2.745526
  H      -2.605606     -8.938353      3.904389
  H      -4.201767     -6.117340     -0.009464
  H      -4.874214     -6.793421      1.480686
  H      -1.885517     -6.388127      0.851093
  H      -2.774519     -7.921206      0.722089
  C      -3.309862     -3.893781      1.208272
  C      -2.832978     -3.658266     -0.098995
  C      -2.169951     -2.463849     -0.330412
  C      -1.946949     -1.558175      0.717604
  C      -2.392688     -1.864499      2.008057
  C      -1.876474     -1.097661      3.173818
  O      -1.570396     -1.654422      4.238523
  C      -1.711748      0.387625      2.984431
  O      -2.092915      1.058986      2.064903
  Br     -0.794846      1.222619      4.543865
  N      -3.104008     -3.000722      2.220503
  C      -6.079288     -6.297773      3.941040
  C      -7.068869     -7.253163      4.191930
  C      -8.390038     -6.898944      3.891336
  C      -8.689247     -5.661235      3.329579
  C      -7.649392     -4.743046      3.102957
  C      -7.922385     -3.483473      2.384129
  O      -9.036598     -3.209862      1.915803
  C      -6.771862     -2.576872      2.290209
  O      -5.644500     -2.753396      2.797102
  Br     -7.087189     -0.905852      1.399729
  N      -6.388491     -5.059526      3.460737
  C      -2.759703     -4.865542      5.685430
  C      -1.891386     -5.217428      6.744160
  C      -2.426849     -5.279334      8.025196
  C      -3.781995     -5.002427      8.250910
  C      -4.583732     -4.652708      7.159040
  C      -6.036351     -4.360077      7.292095
  O      -6.792627     -4.145707      6.357305
  C      -6.584054     -4.449851      8.658048
  O      -2.133035     -2.093470      8.193055
  Br     -5.142037     -1.421755      7.884388
  N      -4.073482     -4.598199      5.919975
  H      -3.006597     -4.383769     -0.890815
  H      -1.796400     -2.231594     -1.329151
  H      -1.381855     -0.646153      0.550404
  H      -6.823379     -8.233079      4.598977
  H      -9.191291     -7.614642      4.079586
  H      -9.696291     -5.382599      3.026572
  H      -0.836933     -5.413417      6.555946
  H      -1.786031     -5.538789      8.867775
  H      -4.199157     -5.022163      9.261649
  N      -4.220889     -2.319221      4.770984
  H      -3.264465     -2.169641      5.116624
  H      -4.865969     -2.270315      5.573004
  H      -4.449425     -1.535419      4.155539
  N      -2.714393     -1.364607      7.511632
  N      -7.104908     -4.580262      9.691143
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.261157135032
  N      -4.023251     -4.917398      1.707951
  C      -4.033041     -6.210509      1.080226
  C      -2.701576     -6.975370      1.303250
  N      -2.366597     -7.246058      2.676357
  C      -3.208750     -8.132086      3.436729
  C      -3.996021     -7.423912      4.555174
  N      -4.739225     -6.297983      4.064898
  Mo     -4.384706     -4.250940      3.645966
  N      -2.545190     -4.749563      4.364176
  C      -1.329989     -5.137587      3.688701
  C      -1.230658     -6.643941      3.325198
  H      -0.451979     -4.873420      4.302838
  H      -1.257952     -4.537969      2.772502
  H      -1.038299     -7.218660      4.245133
  H      -0.322452     -6.745302      2.700278
  H      -4.675510     -8.143319      5.041592
  H      -3.287610     -7.102263      5.335078
  H      -3.917448     -8.610237      2.744111
  H      -2.616482     -8.943905      3.904106
  H      -4.197420     -6.112827     -0.007269
  H      -4.874390     -6.792112      1.478607
  H      -1.883863     -6.386952      0.859757
  H      -2.774221     -7.917534      0.722974
  C      -3.311785     -3.891686      1.211478
  C      -2.831910     -3.659540     -0.097426
  C      -2.168518     -2.466463     -0.331454
  C      -1.948716     -1.557406      0.714962
  C      -2.397936     -1.859386      2.007206
  C      -1.881168     -1.085571      3.169668
  O      -1.576971     -1.633197      4.241494
  C      -1.713890      0.401322      2.966942
  O      -2.099011      1.065607      2.043459
  Br     -0.791160      1.253339      4.510789
  N      -3.110198     -2.995181      2.223294
  C      -6.083660     -6.305405      3.926385
  C      -7.072445     -7.266287      4.161655
  C      -8.392117     -6.916118      3.849640
  C      -8.691018     -5.676127      3.295068
  C      -7.652052     -4.751496      3.086622
  C      -7.926363     -3.483835      2.383233
  O      -9.039759     -3.207732      1.918346
  C      -6.778080     -2.572536      2.305073
  O      -5.652522     -2.750919      2.811768
  Br     -7.095386     -0.891868      1.430514
  N      -6.391868     -5.066681      3.449053
  C      -2.766493     -4.871883      5.694156
  C      -1.896501     -5.222934      6.751734
  C      -2.428092     -5.280108      8.034785
  C      -3.781552     -4.997914      8.259262
  C      -4.583145     -4.648302      7.169274
  C      -6.036824     -4.357200      7.306276
  O      -6.797120     -4.172467      6.367582
  C      -6.574899     -4.432789      8.676127
  O      -2.036840     -2.026978      8.184275
  Br     -5.091687     -1.455117      7.918383
  N      -4.079911     -4.603230      5.929188
  H      -3.001816     -4.387941     -0.889134
  H      -1.793269     -2.236639     -1.329963
  H      -1.382614     -0.645431      0.544852
  H      -6.827248     -8.247219      4.564318
  H      -9.192885     -7.637184      4.023560
  H      -9.697218     -5.399053      2.985130
  H      -0.843908     -5.424010      6.558533
  H      -1.785904     -5.539339      8.878436
  H      -4.203412     -5.014976      9.263543
  N      -4.224587     -2.322816      4.778368
  H      -3.267030     -2.173817      5.120001
  H      -4.865441     -2.269244      5.584990
  H      -4.457269     -1.541439      4.161011
  N      -2.655502     -1.306301      7.531917
  N      -7.092203     -4.568693      9.710322
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.261420735680
  N      -4.022929     -4.915554      1.712936
  C      -4.033756     -6.206716      1.083038
  C      -2.703039     -6.974900      1.305840
  N      -2.369148     -7.249284      2.678692
  C      -3.213888     -8.134861      3.437692
  C      -4.003102     -7.426821      4.555236
  N      -4.743873     -6.298862      4.064818
  Mo     -4.388245     -4.256770      3.652415
  N      -2.551052     -4.756419      4.371345
  C      -1.336197     -5.141138      3.692522
  C      -1.234198     -6.647193      3.329727
  H      -0.456819     -4.875043      4.304958
  H      -1.268055     -4.540685      2.776099
  H      -1.043411     -7.222466      4.250023
  H      -0.324139     -6.748431      2.706927
  H      -4.685432     -8.144942      5.039348
  H      -3.296947     -7.106187      5.337640
  H      -3.921871     -8.610883      2.742304
  H      -2.623310     -8.948729      3.904075
  H      -4.198237     -6.108719     -0.004732
  H      -4.875627     -6.787990      1.480770
  H      -1.884923     -6.385531      0.864255
  H      -2.776257     -7.915479      0.722543
  C      -3.313005     -3.887531      1.221015
  C      -2.827590     -3.654611     -0.085534
  C      -2.163537     -2.461112     -0.315200
  C      -1.946679     -1.555191      0.734071
  C      -2.404986     -1.856689      2.022675
  C      -1.891343     -1.084209      3.185020
  O      -1.595358     -1.628357      4.258462
  C      -1.713168      0.403539      2.981809
  O      -2.090037      1.068099      2.056017
  Br     -0.793821      1.245516      4.534827
  N      -3.119685     -2.991239      2.233772
  C      -6.088285     -6.310611      3.913430
  C      -7.073903     -7.277676      4.134263
  C      -8.392542     -6.930143      3.815734
  C      -8.691725     -5.686426      3.270538
  C      -7.655651     -4.756948      3.074568
  C      -7.931497     -3.485112      2.378807
  O      -9.043403     -3.208596      1.908519
  C      -6.785384     -2.572085      2.310350
  O      -5.662865     -2.752865      2.822611
  Br     -7.099120     -0.893892      1.425955
  N      -6.395509     -5.070325      3.441234
  C      -2.766714     -4.880286      5.703014
  C      -1.894401     -5.232569      6.755739
  C      -2.420430     -5.286147      8.041886
  C      -3.768087     -4.991879      8.275368
  C      -4.575545     -4.640082      7.187885
  C      -6.028195     -4.345033      7.324641
  O      -6.793716     -4.181421      6.385026
  C      -6.565114     -4.405485      8.697077
  O      -1.974323     -1.964507      8.020789
  Br     -5.061399     -1.466983      7.940861
  N      -4.076724     -4.604853      5.944884
  H      -2.995839     -4.382853     -0.877358
  H      -1.783906     -2.230345     -1.311737
  H      -1.376407     -0.645869      0.568148
  H      -6.829624     -8.261491      4.530244
  H      -9.191257     -7.655561      3.978803
  H      -9.696589     -5.409853      2.958458
  H      -0.844212     -5.443395      6.561147
  H      -1.776083     -5.552413      8.880482
  H      -4.178653     -5.007451      9.285756
  N      -4.238524     -2.329267      4.787239
  H      -3.283812     -2.173840      5.132483
  H      -4.877115     -2.277564      5.594123
  H      -4.471610     -1.544675      4.174982
  N      -2.651914     -1.273413      7.394375
  N      -7.072794     -4.532736      9.737301
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.261439967677
  N      -4.028064     -4.917689      1.711592
  C      -4.033703     -6.206333      1.078733
  C      -2.701008     -6.969897      1.306252
  N      -2.373552     -7.244663      2.682066
  C      -3.220116     -8.131283      3.436695
  C      -4.011931     -7.426377      4.552575
  N      -4.757602     -6.301603      4.063367
  Mo     -4.405417     -4.260485      3.653498
  N      -2.564772     -4.750876      4.372306
  C      -1.344689     -5.135721      3.699021
  C      -1.239888     -6.643690      3.336578
  H      -0.469366     -4.864770      4.314185
  H      -1.275146     -4.537640      2.781468
  H      -1.050294     -7.217892      4.257899
  H      -0.329172     -6.744740      2.714280
  H      -4.691121     -8.149235      5.034402
  H      -3.309826     -7.101451      5.336573
  H      -3.924087     -8.609749      2.739074
  H      -2.629464     -8.944295      3.905939
  H      -4.196858     -6.109367     -0.010080
  H      -4.874432     -6.794335      1.470244
  H      -1.883065     -6.374943      0.871308
  H      -2.764631     -7.908714      0.718699
  C      -3.314518     -3.890394      1.227913
  C      -2.810443     -3.650934     -0.070235
  C      -2.138524     -2.461031     -0.285745
  C      -1.930900     -1.559412      0.767253
  C      -2.408851     -1.863589      2.046602
  C      -1.906086     -1.098425      3.216631
  O      -1.621861     -1.640740      4.292489
  C      -1.729899      0.394078      3.021500
  O      -2.088608      1.062103      2.088371
  Br     -0.858608      1.229619      4.598582
  N      -3.135072     -2.993779      2.245510
  C      -6.100962     -6.318996      3.901507
  C      -7.081093     -7.292932      4.116125
  C      -8.398346     -6.947041      3.799726
  C      -8.703112     -5.705179      3.255865
  C      -7.673564     -4.770125      3.064987
  C      -7.946225     -3.502051      2.365976
  O      -9.056551     -3.233212      1.881406
  C      -6.805413     -2.587864      2.298249
  O      -5.684224     -2.760770      2.818372
  Br     -7.116038     -0.916659      1.399088
  N      -6.412602     -5.078816      3.436423
  C      -2.773285     -4.870698      5.705341
  C      -1.895716     -5.222287      6.748834
  C      -2.410504     -5.287833      8.032606
  C      -3.757035     -4.998877      8.274960
  C      -4.570716     -4.636948      7.195050
  C      -6.017190     -4.317239      7.341553
  O      -6.782133     -4.122132      6.406326
  C      -6.554998     -4.385662      8.712400
  O      -1.869101     -1.987757      7.899883
  Br     -4.951345     -1.378615      7.936011
  N      -4.082399     -4.599932      5.950103
  H      -2.973267     -4.370934     -0.868594
  H      -1.747006     -2.226254     -1.275367
  H      -1.355786     -0.651016      0.611528
  H      -6.830774     -8.274683      4.512289
  H      -9.193169     -7.675460      3.962348
  H      -9.707213     -5.432139      2.948366
  H      -0.848530     -5.437076      6.541769
  H      -1.756935     -5.557158      8.862691
  H      -4.155901     -5.031386      9.283577
  N      -4.268847     -2.329472      4.779535
  H      -3.312755     -2.170101      5.118915
  H      -4.898859     -2.245533      5.594436
  H      -4.505060     -1.558343      4.148259
  N      -2.552309     -1.274236      7.307919
  N      -7.055998     -4.496368      9.759024
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.261717471154
  N      -4.028216     -4.910177      1.717857
  C      -4.035845     -6.197783      1.080610
  C      -2.706619     -6.964847      1.308409
  N      -2.380394     -7.242213      2.683395
  C      -3.226149     -8.130090      3.436803
  C      -4.011804     -7.427474      4.558493
  N      -4.758964     -6.301926      4.073454
  Mo     -4.405487     -4.259671      3.659432
  N      -2.565446     -4.749859      4.377852
  C      -1.347551     -5.135767      3.703308
  C      -1.245866     -6.643180      3.338381
  H      -0.471677     -4.867130      4.317379
  H      -1.277443     -4.537926      2.786122
  H      -1.056198     -7.218369      4.258494
  H      -0.336592     -6.744240      2.714951
  H      -4.688468     -8.151738      5.042194
  H      -3.304893     -7.104850      5.338523
  H      -3.933889     -8.604833      2.741244
  H      -2.635915     -8.945175      3.901826
  H      -4.195051     -6.094789     -0.007578
  H      -4.879851     -6.784114      1.467479
  H      -1.885301     -6.374010      0.874447
  H      -2.774501     -7.902761      0.720995
  C      -3.315674     -3.880985      1.233168
  C      -2.815112     -3.640506     -0.067169
  C      -2.139442     -2.452390     -0.282931
  C      -1.928085     -1.550948      0.771306
  C      -2.402166     -1.856645      2.053233
  C      -1.895865     -1.093416      3.226564
  O      -1.615335     -1.638029      4.305015
  C      -1.707909      0.396742      3.029577
  O      -2.067917      1.067989      2.100240
  Br     -0.812159      1.233347      4.592819
  N      -3.132109     -2.985765      2.252653
  C      -6.100920     -6.321560      3.907785
  C      -7.081916     -7.294702      4.122669
  C      -8.399598     -6.954104      3.796724
  C      -8.704499     -5.714745      3.246341
  C      -7.673459     -4.777380      3.059584
  C      -7.946267     -3.510530      2.357892
  O      -9.055993     -3.244274      1.876363
  C      -6.804616     -2.593239      2.293529
  O      -5.685995     -2.759961      2.819584
  Br     -7.116347     -0.916329      1.411072
  N      -6.412954     -5.083442      3.435455
  C      -2.775501     -4.869088      5.712756
  C      -1.897878     -5.213139      6.763146
  C      -2.416994     -5.270770      8.049237
  C      -3.768824     -4.989035      8.284635
  C      -4.575882     -4.638570      7.199511
  C      -6.026280     -4.329017      7.342422
  O      -6.788181     -4.151443      6.402026
  C      -6.561256     -4.390949      8.713288
  O      -1.810091     -1.957778      7.746642
  Br     -4.922369     -1.476873      7.956822
  N      -4.086350     -4.603265      5.956007
  H      -2.978304     -4.359691     -0.867564
  H      -1.748737     -2.217402     -1.273861
  H      -1.352199     -0.642088      0.613901
  H      -6.829919     -8.273986      4.525058
  H      -9.194578     -7.684156      3.956825
  H      -9.708854     -5.444911      2.928696
  H      -0.849375     -5.423632      6.556769
  H      -1.764468     -5.529917      8.885058
  H      -4.181402     -5.012509      9.290189
  N      -4.272733     -2.334020      4.787402
  H      -3.312890     -2.179128      5.122973
  H      -4.902894     -2.273080      5.601295
  H      -4.513698     -1.557243      4.163470
  N      -2.553620     -1.273524      7.195019
  N      -7.066801     -4.511025      9.755768
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.261133994230
  N      -4.039305     -4.909763      1.714826
  C      -4.051895     -6.199975      1.077974
  C      -2.723662     -6.973985      1.293565
  N      -2.385008     -7.255853      2.663463
  C      -3.227692     -8.140563      3.425581
  C      -4.009119     -7.434173      4.550188
  N      -4.754686     -6.305736      4.065926
  Mo     -4.402802     -4.265124      3.658698
  N      -2.560029     -4.767665      4.369526
  C      -1.350520     -5.148057      3.681392
  C      -1.248427     -6.652745      3.310308
  H      -0.466704     -4.884922      4.289359
  H      -1.287684     -4.544295      2.765813
  H      -1.049200     -7.231155      4.226922
  H      -0.343834     -6.748495      2.679162
  H      -4.686978     -8.154314      5.038915
  H      -3.297228     -7.112780      5.326264
  H      -3.940051     -8.615093      2.733447
  H      -2.635071     -8.955655      3.886484
  H      -4.219313     -6.096376     -0.008519
  H      -4.894924     -6.781877      1.472959
  H      -1.903205     -6.387299      0.852016
  H      -2.803166     -7.912040      0.706318
  C      -3.327776     -3.880538      1.227139
  C      -2.830359     -3.648772     -0.074322
  C      -2.150499     -2.461919     -0.296000
  C      -1.933158     -1.559113      0.757838
  C      -2.404785     -1.860164      2.040457
  C      -1.885795     -1.098572      3.207839
  O      -1.585875     -1.648682      4.275218
  C      -1.690233      0.391621      3.016273
  O      -2.058922      1.062587      2.096903
  Br     -0.750075      1.213958      4.576929
  N      -3.137760     -2.985905      2.241020
  C      -6.096049     -6.327128      3.898098
  C      -7.072661     -7.306230      4.102365
  C      -8.393553     -6.968943      3.769034
  C      -8.701084     -5.720477      3.233915
  C      -7.670261     -4.779557      3.055689
  C      -7.951691     -3.504304      2.366721
  O      -9.065909     -3.227626      1.905538
  C      -6.803253     -2.590035      2.299551
  O      -5.686055     -2.761743      2.831330
  Br     -7.102224     -0.918730      1.407775
  N      -6.410659     -5.085146      3.431984
  C      -2.765777     -4.887296      5.707477
  C      -1.886730     -5.216600      6.767424
  C      -2.411367     -5.257903      8.061304
  C      -3.762458     -4.971850      8.290503
  C      -4.567082     -4.636258      7.199476
  C      -6.015424     -4.338877      7.337085
  O      -6.783823     -4.203597      6.393321
  C      -6.542384     -4.357083      8.715458
  O      -1.883309     -1.762614      8.063443
  Br     -5.017114     -1.496001      7.950355
  N      -4.073856     -4.612539      5.956498
  H      -2.995518     -4.376087     -0.868429
  H      -1.757674     -2.234370     -1.290974
  H      -1.351238     -0.656313      0.598044
  H      -6.818190     -8.292731      4.489527
  H      -9.186346     -7.705779      3.913775
  H      -9.707666     -5.448179      2.908619
  H      -0.836850     -5.430997      6.573136
  H      -1.763948     -5.513313      8.899160
  H      -4.195801     -4.981543      9.296694
  N      -4.250697     -2.344357      4.784668
  H      -3.288952     -2.180306      5.111510
  H      -4.867532     -2.292732      5.605953
  H      -4.491752     -1.564723      4.169682
  N      -2.600015     -1.100277      7.446030
  N      -7.015890     -4.464356      9.771410
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.261954700969
  N      -4.035645     -4.908757      1.717690
  C      -4.045014     -6.195399      1.077539
  C      -2.717247     -6.967516      1.301571
  N      -2.388106     -7.248934      2.674704
  C      -3.234521     -8.135539      3.429638
  C      -4.018388     -7.432652      4.553111
  N      -4.765346     -6.305541      4.070810
  Mo     -4.413804     -4.267063      3.662278
  N      -2.572710     -4.759808      4.378077
  C      -1.357758     -5.142186      3.697079
  C      -1.254265     -6.648383      3.329256
  H      -0.478818     -4.874732      4.308711
  H      -1.291477     -4.542243      2.780232
  H      -1.062308     -7.225290      4.248122
  H      -0.345525     -6.746834      2.704239
  H      -4.695042     -8.156077      5.037797
  H      -3.310318     -7.110648      5.332092
  H      -3.943706     -8.608471      2.733882
  H      -2.644560     -8.952207      3.892220
  H      -4.205657     -6.090510     -0.010270
  H      -4.889740     -6.780490      1.464691
  H      -1.895179     -6.378378      0.866355
  H      -2.789358     -7.904749      0.712611
  C      -3.322735     -3.878144      1.237869
  C      -2.813278     -3.638936     -0.057947
  C      -2.131342     -2.453470     -0.268576
  C      -1.921424     -1.555459      0.788252
  C      -2.407221     -1.859361      2.065018
  C      -1.900836     -1.100635      3.239451
  O      -1.624837     -1.647724      4.315532
  C      -1.699303      0.389208      3.046885
  O      -2.051318      1.061491      2.116517
  Br     -0.800418      1.212133      4.618365
  N      -3.144782     -2.983988      2.256822
  C      -6.105809     -6.331342      3.892808
  C      -7.080917     -7.313167      4.092411
  C      -8.398942     -6.977333      3.759554
  C      -8.707069     -5.732840      3.221431
  C      -7.680191     -4.789097      3.045847
  C      -7.956956     -3.517896      2.351495
  O      -9.067713     -3.248460      1.871617
  C      -6.815493     -2.599195      2.291643
  O      -5.700555     -2.765581      2.826976
  Br     -7.121527     -0.930449      1.387431
  N      -6.420299     -5.091613      3.425235
  C      -2.774973     -4.878095      5.715012
  C      -1.890334     -5.216589      6.761050
  C      -2.403940     -5.271089      8.051222
  C      -3.751883     -4.985233      8.293682
  C      -4.566274     -4.636496      7.211516
  C      -6.013123     -4.322094      7.359567
  O      -6.782408     -4.161907      6.420671
  C      -6.539125     -4.358438      8.735855
  O      -1.775655     -1.813148      7.801139
  Br     -4.908725     -1.438976      7.951350
  N      -4.082765     -4.610514      5.965118
  H      -2.972815     -4.359527     -0.858130
  H      -1.731923     -2.220628     -1.257114
  H      -1.338571     -0.651568      0.636581
  H      -6.825885     -8.295725      4.484979
  H      -9.190356     -7.714086      3.906225
  H      -9.711097     -5.463701      2.900380
  H      -0.842611     -5.428766      6.554444
  H      -1.747811     -5.531992      8.882010
  H      -4.161435     -5.008899      9.302454
  N      -4.282619     -2.340928      4.785991
  H      -3.324343     -2.175213      5.118485
  H      -4.903905     -2.267056      5.605930
  H      -4.525580     -1.570329      4.157612
  N      -2.529236     -1.147265      7.240008
  N      -7.021690     -4.467512      9.789923
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.261989482657
  N      -4.038242     -4.902491      1.722643
  C      -4.048124     -6.186199      1.077687
  C      -2.722109     -6.960512      1.302669
  N      -2.395228     -7.244077      2.675981
  C      -3.241295     -8.132864      3.428585
  C      -4.023552     -7.433472      4.555374
  N      -4.773461     -6.306989      4.076376
  Mo     -4.424384     -4.268972      3.667446
  N      -2.582319     -4.758322      4.383614
  C      -1.366415     -5.139101      3.703179
  C      -1.261983     -6.644719      3.332542
  H      -0.488854     -4.871791      4.316449
  H      -1.299086     -4.538124      2.787188
  H      -1.070412     -7.223095      4.250555
  H      -0.353143     -6.741653      2.707523
  H      -4.697658     -8.159342      5.040015
  H      -3.314492     -7.111351      5.333331
  H      -3.951315     -8.603613      2.732322
  H      -2.651374     -8.951191      3.888419
  H      -4.205742     -6.076975     -0.010172
  H      -4.894705     -6.771604      1.460285
  H      -1.898451     -6.372122      0.869556
  H      -2.794442     -7.896652      0.712375
  C      -3.321834     -3.871236      1.249037
  C      -2.801032     -3.630364     -0.042563
  C      -2.112531     -2.447481     -0.245037
  C      -1.907890     -1.552089      0.815361
  C      -2.406454     -1.856002      2.087846
  C      -1.907663     -1.098476      3.267358
  O      -1.647245     -1.643184      4.349782
  C      -1.694125      0.389672      3.073787
  O      -2.032752      1.063942      2.139988
  Br     -0.808425      1.211338      4.652534
  N      -3.151271     -2.977781      2.271527
  C      -6.112798     -6.338191      3.890179
  C      -7.085087     -7.323891      4.084979
  C      -8.402818     -6.993369      3.746116
  C      -8.713121     -5.750793      3.205707
  C      -7.689171     -4.802501      3.035460
  C      -7.965246     -3.534320      2.336445
  O      -9.073995     -3.269745      1.849769
  C      -6.826018     -2.612883      2.279268
  O      -5.715253     -2.771491      2.824250
  Br     -7.131937     -0.948630      1.366955
  N      -6.429370     -5.099960      3.420968
  C      -2.781481     -4.876152      5.721180
  C      -1.893132     -5.212088      6.764322
  C      -2.402618     -5.268235      8.055265
  C      -3.750481     -4.985409      8.303164
  C      -4.567935     -4.636119      7.223327
  C      -6.012291     -4.312018      7.375902
  O      -6.782246     -4.140525      6.439634
  C      -6.534087     -4.349612      8.753662
  O      -1.688884     -1.810272      7.593491
  Br     -4.814343     -1.443532      7.956469
  N      -4.088930     -4.611445      5.974502
  H      -2.955807     -4.348316     -0.846149
  H      -1.704019     -2.214292     -1.229395
  H      -1.320628     -0.649701      0.670042
  H      -6.827342     -8.304474      4.480237
  H      -9.192157     -7.733066      3.889105
  H      -9.716528     -5.486244      2.879675
  H      -0.845386     -5.420683      6.554236
  H      -1.742238     -5.526613      8.884079
  H      -4.153944     -5.011075      9.314331
  N      -4.305356     -2.345465      4.789287
  H      -3.344870     -2.178525      5.116944
  H      -4.921982     -2.272470      5.612564
  H      -4.553044     -1.575704      4.160758
  N      -2.482260     -1.152793      7.081898
  N      -7.011727     -4.452536      9.810846
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262006053947
  N      -4.039745     -4.900675      1.725153
  C      -4.051722     -6.184823      1.081205
  C      -2.726432     -6.959789      1.303975
  N      -2.396310     -7.242325      2.676180
  C      -3.240003     -8.131218      3.431017
  C      -4.019102     -7.431251      4.560039
  N      -4.768276     -6.304266      4.081519
  Mo     -4.419081     -4.264109      3.670387
  N      -2.575249     -4.755304      4.380842
  C      -1.361556     -5.138458      3.699018
  C      -1.260718     -6.644226      3.329684
  H      -0.483156     -4.872344      4.311082
  H      -1.294084     -4.538583      2.782660
  H      -1.068522     -7.222091      4.247733
  H      -0.353244     -6.743024      2.703163
  H      -4.692979     -8.155974      5.046458
  H      -3.307088     -7.110745      5.335861
  H      -3.952619     -8.601463      2.737469
  H      -2.649313     -8.949382      3.889705
  H      -4.209481     -6.074028     -0.006202
  H      -4.898618     -6.768338      1.465412
  H      -1.903081     -6.373640      0.867819
  H      -2.802571     -7.896564      0.715973
  C      -3.323499     -3.870861      1.246871
  C      -2.809703     -3.634855     -0.049120
  C      -2.123837     -2.451688     -0.259705
  C      -1.913529     -1.553002      0.797663
  C      -2.403973     -1.852910      2.075562
  C      -1.899009     -1.088631      3.250186
  O      -1.636045     -1.629623      4.336909
  C      -1.683097      0.394699      3.045402
  O      -2.029786      1.067516      2.112358
  Br     -0.775471      1.226005      4.606680
  N      -3.147479     -2.974609      2.267534
  C      -6.107533     -6.335081      3.896450
  C      -7.082541     -7.318629      4.091438
  C      -8.400234     -6.988927      3.751768
  C      -8.709052     -5.747258      3.209900
  C      -7.683261     -4.799477      3.039650
  C      -7.958852     -3.531495      2.339900
  O      -9.066479     -3.266888      1.852656
  C      -6.818562     -2.609864      2.282948
  O      -5.709758     -2.766070      2.830766
  Br     -7.128309     -0.943469      1.375777
  N      -6.423526     -5.097073      3.424600
  C      -2.775469     -4.874805      5.717311
  C      -1.888657     -5.214102      6.762493
  C      -2.403139     -5.271264      8.052582
  C      -3.753339     -4.990148      8.298013
  C      -4.566845     -4.641558      7.216639
  C      -6.014210     -4.321305      7.364049
  O      -6.778992     -4.141103      6.427433
  C      -6.541920     -4.365246      8.738963
  O      -1.749364     -1.836455      7.714480
  Br     -4.874032     -1.435670      7.945925
  N      -4.083867     -4.612322      5.969603
  H      -2.966115     -4.357455     -0.850018
  H      -1.720923     -2.222176     -1.247133
  H      -1.328171     -0.649801      0.646615
  H      -6.826208     -8.298484      4.488880
  H      -9.190750     -7.727620      3.895391
  H      -9.712235     -5.483081      2.883498
  H      -0.839096     -5.417434      6.555693
  H      -1.745340     -5.527314      8.885465
  H      -4.161312     -5.011898      9.307732
  N      -4.287901     -2.344534      4.796813
  H      -3.322539     -2.178166      5.112351
  H      -4.901077     -2.297657      5.624816
  H      -4.546718     -1.569159      4.179144
  N      -2.510408     -1.174472      7.163683
  N      -7.031424     -4.471998      9.790261
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.261826473023
  N      -4.044953     -4.903591      1.717662
  C      -4.055580     -6.190149      1.073734
  C      -2.729833     -6.965822      1.296277
  N      -2.398003     -7.246319      2.668321
  C      -3.240922     -8.134908      3.424658
  C      -4.020183     -7.433696      4.553541
  N      -4.771785     -6.307089      4.077038
  Mo     -4.423415     -4.268909      3.664674
  N      -2.578889     -4.758139      4.373798
  C      -1.366385     -5.139325      3.689363
  C      -1.263339     -6.644991      3.320691
  H      -0.485500     -4.872829      4.298816
  H      -1.301609     -4.539787      2.772166
  H      -1.068957     -7.222619      4.238679
  H      -0.355849     -6.741710      2.693638
  H      -4.691826     -8.158802      5.042509
  H      -3.307143     -7.111118      5.327795
  H      -3.953613     -8.605838      2.730594
  H      -2.649629     -8.953096      3.883230
  H      -4.213546     -6.080600     -0.013892
  H      -4.902419     -6.773232      1.458645
  H      -1.906513     -6.381056      0.858062
  H      -2.806805     -7.904302      0.709857
  C      -3.329061     -3.872733      1.240900
  C      -2.814945     -3.636011     -0.052032
  C      -2.123151     -2.454797     -0.259572
  C      -1.908523     -1.560705      0.798998
  C      -2.401945     -1.860962      2.074301
  C      -1.888852     -1.106579      3.248531
  O      -1.618215     -1.659721      4.325782
  C      -1.667582      0.376763      3.055312
  O      -2.015894      1.055072      2.129132
  Br     -0.741489      1.190760      4.619737
  N      -3.150855     -2.979415      2.260014
  C      -6.109955     -6.340639      3.890567
  C      -7.080498     -7.328194      4.084994
  C      -8.399901     -6.998503      3.748426
  C      -8.712323     -5.753905      3.211125
  C      -7.688322     -4.805566      3.037627
  C      -7.969272     -3.534367      2.342613
  O      -9.080612     -3.263976      1.865963
  C      -6.826471     -2.613098      2.281864
  O      -5.714743     -2.771033      2.826371
  Br     -7.134810     -0.948454      1.370425
  N      -6.429506     -5.102594      3.420176
  C      -2.777732     -4.875186      5.711332
  C      -1.887213     -5.207295      6.757462
  C      -2.401831     -5.264211      8.049586
  C      -3.753510     -4.991461      8.290662
  C      -4.567668     -4.644680      7.210351
  C      -6.013576     -4.326251      7.362780
  O      -6.782932     -4.154436      6.427845
  C      -6.532753     -4.355888      8.742005
  O      -1.740045     -1.685799      7.867011
  Br     -4.884961     -1.451858      7.963785
  N      -4.086306     -4.615092      5.963970
  H      -2.975628     -4.354695     -0.851983
  H      -1.718107     -2.224866     -1.246433
  H      -1.316810     -0.662011      0.650743
  H      -6.820426     -8.310387      4.475771
  H      -9.188465     -7.739246      3.890721
  H      -9.717140     -5.487738      2.886567
  H      -0.836961     -5.406899      6.550496
  H      -1.744007     -5.517687      8.882096
  H      -4.174158     -5.016625      9.295421
  N      -4.288033     -2.342061      4.783186
  H      -3.324794     -2.173117      5.100364
  H      -4.899819     -2.264303      5.610591
  H      -4.541096     -1.579927      4.150286
  N      -2.506132     -1.043730      7.297077
  N      -7.002812     -4.468002      9.800230
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262125538748
  N      -4.042840     -4.900937      1.722025
  C      -4.054148     -6.185416      1.076898
  C      -2.728665     -6.961314      1.299721
  N      -2.398208     -7.243113      2.672125
  C      -3.241691     -8.132368      3.427186
  C      -4.021478     -7.432783      4.556315
  N      -4.772695     -6.306274      4.079254
  Mo     -4.425156     -4.268044      3.668006
  N      -2.580665     -4.756993      4.378396
  C      -1.366766     -5.137703      3.695422
  C      -1.263516     -6.643246      3.325615
  H      -0.487438     -4.871315      4.306841
  H      -1.300554     -4.537124      2.779086
  H      -1.070045     -7.221435      4.243377
  H      -0.355781     -6.740151      2.698980
  H      -4.693871     -8.158384      5.043587
  H      -3.309557     -7.110774      5.331797
  H      -3.954012     -8.602594      2.732722
  H      -2.650636     -8.950836      3.885298
  H      -4.211956     -6.074887     -0.010696
  H      -4.901065     -6.769084      1.460935
  H      -1.905268     -6.375470      0.862930
  H      -2.804891     -7.898789      0.712014
  C      -3.325278     -3.870513      1.247590
  C      -2.805797     -3.633474     -0.044618
  C      -2.115372     -2.451585     -0.249869
  C      -1.906677     -1.556159      0.809787
  C      -2.403997     -1.856964      2.083763
  C      -1.899141     -1.099017      3.260305
  O      -1.638753     -1.646032      4.343082
  C      -1.677171      0.384469      3.063524
  O      -2.019998      1.061764      2.133515
  Br     -0.765530      1.201785      4.632173
  N      -3.151713     -2.976387      2.268526
  C      -6.111450     -6.339610      3.892399
  C      -7.083069     -7.326482      4.085560
  C      -8.401689     -6.997755      3.746245
  C      -8.713073     -5.754690      3.207027
  C      -7.689237     -4.805742      3.036372
  C      -7.967035     -3.537358      2.337508
  O      -9.076170     -3.270657      1.853961
  C      -6.825943     -2.615742      2.278209
  O      -5.716783     -2.771492      2.826054
  Br     -7.133647     -0.953640      1.362546
  N      -6.429737     -5.101753      3.421799
  C      -2.779004     -4.874955      5.715412
  C      -1.889028     -5.209977      6.759124
  C      -2.400604     -5.268175      8.050267
  C      -3.750033     -4.990197      8.297319
  C      -4.567193     -4.641722      7.217654
  C      -6.011780     -4.318645      7.370258
  O      -6.780252     -4.137575      6.435701
  C      -6.533273     -4.356209      8.747882
  O      -1.722767     -1.763442      7.718196
  Br     -4.850352     -1.431885      7.955714
  N      -4.086963     -4.613344      5.969604
  H      -2.961414     -4.353902     -0.846293
  H      -1.707039     -2.221537     -1.235182
  H      -1.316533     -0.655906      0.663467
  H      -6.824424     -8.307519      4.479488
  H      -9.190623     -7.738284      3.888035
  H      -9.717071     -5.490823      2.880309
  H      -0.839445     -5.411555      6.550972
  H      -1.741000     -5.524096      8.880535
  H      -4.157911     -5.014488      9.307338
  N      -4.297206     -2.344588      4.789462
  H      -3.333368     -2.175124      5.106429
  H      -4.908820     -2.279385      5.617458
  H      -4.553286     -1.576377      4.163737
  N      -2.498053     -1.112022      7.172501
  N      -7.010934     -4.462234      9.804353
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262150795916
  N      -4.043997     -4.898296      1.724044
  C      -4.055143     -6.181727      1.077032
  C      -2.730189     -6.958067      1.300063
  N      -2.400371     -7.240663      2.672424
  C      -3.243529     -8.130909      3.426497
  C      -4.022543     -7.432974      4.557053
  N      -4.775132     -6.306837      4.081617
  Mo     -4.429017     -4.268386      3.670193
  N      -2.583943     -4.755527      4.379944
  C      -1.369703     -5.135578      3.697303
  C      -1.266005     -6.640945      3.326666
  H      -0.490916     -4.869250      4.309259
  H      -1.303065     -4.534754      2.781315
  H      -1.072662     -7.219504      4.244180
  H      -0.358091     -6.737243      2.700182
  H      -4.693748     -8.159549      5.044399
  H      -3.310062     -7.111062      5.331894
  H      -3.956278     -8.600076      2.731907
  H      -2.652383     -8.950021      3.883317
  H      -4.211794     -6.069369     -0.010514
  H      -4.902608     -6.765677      1.459387
  H      -1.906262     -6.372597      0.863941
  H      -2.806762     -7.895060      0.711988
  C      -3.325087     -3.867709      1.251822
  C      -2.801706     -3.630589     -0.038913
  C      -2.109092     -2.449694     -0.241850
  C      -1.901860     -1.555175      0.818608
  C      -2.403521     -1.855366      2.091482
  C      -1.900524     -1.096823      3.268970
  O      -1.646147     -1.641775      4.355212
  C      -1.672226      0.385243      3.069184
  O      -2.013389      1.063255      2.138722
  Br     -0.756459      1.202871      4.634518
  N      -3.153858     -2.973696      2.273864
  C      -6.113459     -6.342334      3.892398
  C      -7.083947     -7.330655      4.084153
  C      -8.402443     -7.003782      3.743992
  C      -8.714904     -5.761486      3.204254
  C      -7.692199     -4.811012      3.034498
  C      -7.970345     -3.543740      2.334128
  O      -9.078937     -3.279039      1.847780
  C      -6.830053     -2.621249      2.274435
  O      -5.722012     -2.773681      2.825397
  Br     -7.138924     -0.961482      1.353692
  N      -6.432890     -5.105042      3.421569
  C      -2.781815     -4.873423      5.717073
  C      -1.891134     -5.207827      6.760297
  C      -2.402546     -5.267055      8.051512
  C      -3.752619     -4.991259      8.298877
  C      -4.569656     -4.642180      7.219661
  C      -6.013551     -4.315562      7.373311
  O      -6.781823     -4.128855      6.439950
  C      -6.534591     -4.354637      8.750976
  O      -1.690595     -1.765562      7.651694
  Br     -4.815235     -1.437552      7.961340
  N      -4.090046     -4.613272      5.971437
  H      -2.955700     -4.350354     -0.841312
  H      -1.697917     -2.219751     -1.225746
  H      -1.310240     -0.655424      0.674099
  H      -6.824227     -8.311082      4.478426
  H      -9.190518     -7.745245      3.885265
  H      -9.718590     -5.499122      2.877251
  H      -0.841190     -5.407184      6.551572
  H      -1.742199     -5.521789      8.882029
  H      -4.160274     -5.015819      9.308709
  N      -4.304556     -2.345609      4.791709
  H      -3.339577     -2.175735      5.105378
  H      -4.914078     -2.282528      5.621306
  H      -4.563782     -1.577586      4.166328
  N      -2.478471     -1.116714      7.123052
  N      -7.013423     -4.461881      9.806827
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262177582923
  N      -4.047260     -4.896816      1.724439
  C      -4.058616     -6.179924      1.076381
  C      -2.733456     -6.956798      1.298425
  N      -2.402248     -7.239145      2.670594
  C      -3.244099     -8.130277      3.425270
  C      -4.022402     -7.433350      4.557095
  N      -4.776618     -6.307626      4.083063
  Mo     -4.432826     -4.269653      3.671332
  N      -2.586205     -4.755475      4.378981
  C      -1.372019     -5.133827      3.695308
  C      -1.267553     -6.638954      3.323893
  H      -0.492809     -4.867721      4.307013
  H      -1.306061     -4.532174      2.779742
  H      -1.072943     -7.217824      4.240985
  H      -0.360079     -6.734383      2.696599
  H      -4.692353     -8.160640      5.045196
  H      -3.309237     -7.110865      5.331171
  H      -3.957450     -8.599263      2.730997
  H      -2.652009     -8.949461      3.880842
  H      -4.215759     -6.067024     -0.011095
  H      -4.905864     -6.764032      1.458997
  H      -1.909839     -6.371586      0.861290
  H      -2.810951     -7.894040      0.710655
  C      -3.327222     -3.866217      1.254344
  C      -2.800675     -3.629491     -0.034841
  C      -2.106041     -2.449266     -0.235798
  C      -1.899540     -1.556027      0.825724
  C      -2.404139     -1.856192      2.097225
  C      -1.899683     -1.100474      3.275073
  O      -1.648620     -1.647764      4.360777
  C      -1.664189      0.379923      3.077139
  O      -2.005199      1.061630      2.149622
  Br     -0.736616      1.188710      4.641202
  N      -3.157398     -2.972795      2.276744
  C      -6.114665     -6.345401      3.892171
  C      -7.083526     -7.335895      4.080642
  C      -8.402283     -7.011065      3.738264
  C      -8.716196     -5.768574      3.199505
  C      -7.694875     -4.816296      3.032336
  C      -7.973979     -3.549328      2.331923
  O      -9.082527     -3.284879      1.845476
  C      -6.834087     -2.625734      2.272935
  O      -5.727279     -2.776330      2.826291
  Br     -7.142887     -0.967548      1.350005
  N      -6.435595     -5.108263      3.421670
  C      -2.782792     -4.872647      5.716240
  C      -1.891079     -5.204719      6.759186
  C      -2.401762     -5.264112      8.050775
  C      -3.751746     -4.989523      8.299254
  C      -4.569878     -4.641406      7.220355
  C      -6.012452     -4.312156      7.374854
  O      -6.780198     -4.118580      6.442096
  C      -6.533078     -4.350684      8.752580
  O      -1.681661     -1.748467      7.637408
  Br     -4.800608     -1.423928      7.963972
  N      -4.090930     -4.613572      5.971815
  H      -2.953528     -4.349226     -0.837334
  H      -1.692238     -2.219618     -1.218716
  H      -1.305364     -0.657784      0.683325
  H      -6.822850     -8.316585      4.474124
  H      -9.189274     -7.754146      3.877117
  H      -9.720012     -5.507838      2.870417
  H      -0.840844     -5.402667      6.550497
  H      -1.740759     -5.517949      8.880596
  H      -4.157897     -5.013376      9.309898
  N      -4.308665     -2.346705      4.792429
  H      -3.342167     -2.174184      5.100201
  H      -4.913124     -2.286961      5.625581
  H      -4.573619     -1.579041      4.169581
  N      -2.473646     -1.101983      7.111681
  N      -7.010487     -4.454047      9.809495
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262216871439
  N      -4.051660     -4.893199      1.724017
  C      -4.062679     -6.176179      1.073744
  C      -2.737508     -6.953849      1.294522
  N      -2.404897     -7.235700      2.666363
  C      -3.244605     -8.128681      3.421357
  C      -4.022124     -7.433747      4.555450
  N      -4.779893     -6.309088      4.084167
  Mo     -4.440838     -4.271278      3.671123
  N      -2.592265     -4.753557      4.375118
  C      -1.377605     -5.129427      3.691133
  C      -1.270837     -6.633910      3.318953
  H      -0.498604     -4.863369      4.303380
  H      -1.311554     -4.526721      2.776244
  H      -1.074617     -7.213137      4.235544
  H      -0.363378     -6.727318      2.691243
  H      -4.689334     -8.162267      5.045347
  H      -3.307293     -7.110167      5.327690
  H      -3.958843     -8.596920      2.727244
  H      -2.651127     -8.948187      3.874836
  H      -4.219848     -6.061377     -0.013492
  H      -4.909860     -6.760248      1.456384
  H      -1.913784     -6.369830      0.856098
  H      -2.816889     -7.891556      0.707689
  C      -3.326670     -3.863718      1.258204
  C      -2.790657     -3.631425     -0.027453
  C      -2.090948     -2.453177     -0.225550
  C      -1.888634     -1.559605      0.836664
  C      -2.401751     -1.856414      2.105897
  C      -1.898885     -1.099903      3.283868
  O      -1.659184     -1.646349      4.374153
  C      -1.648916      0.375694      3.081831
  O      -1.991362      1.062182      2.158554
  Br     -0.693895      1.177274      4.635854
  N      -3.160347     -2.969809      2.280488
  C      -6.117717     -6.350802      3.893683
  C      -7.083104     -7.344721      4.080104
  C      -8.403243     -7.022600      3.738269
  C      -8.720540     -5.779774      3.201481
  C      -7.700912     -4.825523      3.033907
  C      -7.983801     -3.558754      2.334888
  O      -9.094422     -3.292943      1.854197
  C      -6.842703     -2.635598      2.269024
  O      -5.735584     -2.782069      2.822024
  Br     -7.154643     -0.981919      1.339459
  N      -6.442352     -5.114346      3.424475
  C      -2.788350     -4.871067      5.712012
  C      -1.894776     -5.202444      6.754173
  C      -2.405077     -5.269041      8.045564
  C      -3.755453     -4.999513      8.294643
  C      -4.574764     -4.647174      7.217352
  C      -6.014038     -4.310347      7.376992
  O      -6.782372     -4.097917      6.448979
  C      -6.531162     -4.350029      8.756011
  O      -1.663050     -1.694224      7.636245
  Br     -4.768127     -1.413247      7.975126
  N      -4.097138     -4.614441      5.968330
  H      -2.938736     -4.353625     -0.829133
  H      -1.669197     -2.227114     -1.206065
  H      -1.290055     -0.663856      0.697694
  H      -6.819884     -8.325979      4.470628
  H      -9.188446     -7.767860      3.875675
  H      -9.725382     -5.521142      2.872434
  H      -0.843448     -5.394417      6.545052
  H      -1.744119     -5.524141      8.874745
  H      -4.163241     -5.026376      9.304210
  N      -4.317145     -2.345348      4.789995
  H      -3.347794     -2.170103      5.088583
  H      -4.916183     -2.283235      5.627204
  H      -4.589898     -1.582293      4.166257
  N      -2.461740     -1.058564      7.108326
  N      -7.006654     -4.452524      9.813824
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262237250841
  N      -4.053453     -4.891728      1.725350
  C      -4.064146     -6.174399      1.074518
  C      -2.738451     -6.951800      1.294305
  N      -2.404801     -7.234568      2.665757
  C      -3.243749     -8.128444      3.420508
  C      -4.020605     -7.434871      4.555567
  N      -4.779292     -6.310408      4.085649
  Mo     -4.442350     -4.272206      3.673567
  N      -2.592692     -4.753766      4.375808
  C      -1.377997     -5.128405      3.691203
  C      -1.270660     -6.632711      3.318389
  H      -0.498768     -4.862008      4.302913
  H      -1.312958     -4.525306      2.776584
  H      -1.074184     -7.212123      4.234770
  H      -0.363134     -6.725750      2.690641
  H      -4.687175     -8.164151      5.045253
  H      -3.305690     -7.111369      5.327668
  H      -3.958281     -8.596305      2.726471
  H      -2.649671     -8.948150      3.872801
  H      -4.222095     -6.059600     -0.012629
  H      -4.910802     -6.759187      1.457318
  H      -1.915173     -6.367254      0.855712
  H      -2.818095     -7.889050      0.706835
  C      -3.329129     -3.861609      1.260469
  C      -2.793605     -3.629344     -0.025132
  C      -2.093715     -2.451449     -0.223482
  C      -1.890341     -1.558779      0.838533
  C      -2.403237     -1.855382      2.107842
  C      -1.896913     -1.100591      3.284813
  O      -1.659907     -1.646354      4.375741
  C      -1.637692      0.373118      3.080934
  O      -1.985783      1.062844      2.161785
  Br     -0.658634      1.165279      4.624074
  N      -3.163024     -2.968083      2.282749
  C      -6.116969     -6.353509      3.894038
  C      -7.081274     -7.349283      4.076230
  C      -8.401161     -7.028124      3.733564
  C      -8.719439     -5.784722      3.199143
  C      -7.700922     -4.828882      3.034515
  C      -7.985337     -3.561410      2.337244
  O      -9.096185     -3.296656      1.855513
  C      -6.845349     -2.637134      2.272502
  O      -5.738448     -2.783268      2.826462
  Br     -7.157616     -0.983668      1.341897
  N      -6.442513     -5.116644      3.426456
  C      -2.788822     -4.871176      5.712881
  C      -1.896368     -5.201569      6.755919
  C      -2.408007     -5.266940      8.047097
  C      -3.758796     -4.996760      8.294402
  C      -4.576713     -4.645438      7.216471
  C      -6.015738     -4.307243      7.374585
  O      -6.782710     -4.093068      6.445469
  C      -6.534891     -4.345729      8.752187
  O      -1.656176     -1.686814      7.623000
  Br     -4.761873     -1.414162      7.982841
  N      -4.097840     -4.614838      5.968300
  H      -2.942825     -4.351087     -0.826183
  H      -1.672540     -2.224863     -1.203855
  H      -1.291004     -0.663613      0.699362
  H      -6.817651     -8.331052      4.465221
  H      -9.185433     -7.774646      3.868863
  H      -9.723947     -5.526629      2.870388
  H      -0.844971     -5.394126      6.547396
  H      -1.747907     -5.521352      8.877140
  H      -4.167563     -5.021409      9.303545
  N      -4.318407     -2.346685      4.793521
  H      -3.348224     -2.168061      5.086464
  H      -4.912631     -2.291378      5.634019
  H      -4.598492     -1.582761      4.173690
  N      -2.461728     -1.054934      7.100953
  N      -7.013865     -4.446494      9.808510
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262264710887
  N      -4.053406     -4.891137      1.725590
  C      -4.062560     -6.174157      1.075248
  C      -2.735696     -6.949851      1.294457
  N      -2.401874     -7.233773      2.665749
  C      -3.240418     -8.128438      3.419899
  C      -4.017993     -7.435760      4.554747
  N      -4.777110     -6.311695      4.084745
  Mo     -4.442809     -4.272545      3.673960
  N      -2.592854     -4.753717      4.376120
  C      -1.377136     -5.127477      3.692613
  C      -1.268416     -6.631472      3.319248
  H      -0.498927     -4.860232      4.305294
  H      -1.311877     -4.523834      2.778396
  H      -1.072189     -7.210855      4.235646
  H      -0.360485     -6.724057      2.692085
  H      -4.684638     -8.165549      5.043658
  H      -3.303801     -7.112096      5.327466
  H      -3.954208     -8.596985      2.725707
  H      -2.645718     -8.947543      3.872392
  H      -4.221891     -6.060300     -0.011786
  H      -4.907997     -6.760289      1.458800
  H      -1.913046     -6.363765      0.856707
  H      -2.814028     -7.886487      0.705860
  C      -3.328914     -3.860985      1.260879
  C      -2.793102     -3.630124     -0.025062
  C      -2.094075     -2.452139     -0.224898
  C      -1.892005     -1.557883      0.835854
  C      -2.403959     -1.853909      2.105857
  C      -1.896348     -1.099138      3.282176
  O      -1.661317     -1.643394      4.374039
  C      -1.632422      0.373614      3.076124
  O      -1.987818      1.065384      2.161215
  Br     -0.633010      1.160583      4.608391
  N      -3.163200     -2.966878      2.282643
  C      -6.115374     -6.354631      3.895742
  C      -7.079117     -7.351155      4.075901
  C      -8.399096     -7.029763      3.733465
  C      -8.718014     -5.785751      3.201195
  C      -7.699746     -4.829018      3.038850
  C      -7.986632     -3.559603      2.346381
  O      -9.099214     -3.294675      1.868777
  C      -6.847589     -2.635253      2.280621
  O      -5.737976     -2.783741      2.829106
  Br     -7.162224     -0.978454      1.357373
  N      -6.441679     -5.116821      3.431397
  C      -2.790603     -4.872311      5.712958
  C      -1.900898     -5.204849      6.757283
  C      -2.414325     -5.272101      8.047561
  C      -3.765149     -4.999973      8.292681
  C      -4.580546     -4.645751      7.214023
  C      -6.018956     -4.304984      7.371273
  O      -6.784160     -4.087620      6.441119
  C      -6.540403     -4.342869      8.747871
  O      -1.656405     -1.686589      7.608935
  Br     -4.759662     -1.414906      7.988834
  N      -4.100128     -4.615016      5.966193
  H      -2.941758     -4.353112     -0.825037
  H      -1.672912     -2.226007     -1.205358
  H      -1.293640     -0.662199      0.695226
  H      -6.815380     -8.333537      4.463211
  H      -9.182928     -7.777085      3.867329
  H      -9.722694     -5.527631      2.873034
  H      -0.849733     -5.399491      6.549390
  H      -1.756171     -5.529393      8.878159
  H      -4.175400     -5.025283      9.301014
  N      -4.318922     -2.345916      4.795200
  H      -3.348161     -2.165600      5.085333
  H      -4.910760     -2.294033      5.637087
  H      -4.603990     -1.581748      4.177685
  N      -2.466575     -1.057718      7.090858
  N      -7.024371     -4.438568      9.802542
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262289556582
  N      -4.052391     -4.890539      1.724706
  C      -4.058799     -6.174406      1.075511
  C      -2.730231     -6.947400      1.294029
  N      -2.396479     -7.233072      2.665041
  C      -3.234601     -8.128892      3.418115
  C      -4.014393     -7.437346      4.551961
  N      -4.773905     -6.314015      4.081065
  Mo     -4.443708     -4.272627      3.673006
  N      -2.593436     -4.753936      4.376463
  C      -1.375949     -5.126511      3.695215
  C      -1.264579     -6.629822      3.320341
  H      -0.499657     -4.858222      4.310079
  H      -1.309577     -4.521729      2.781796
  H      -1.068632     -7.209661      4.236492
  H      -0.355902     -6.720882      2.694041
  H      -4.681315     -8.167890      5.039391
  H      -3.301824     -7.113377      5.326116
  H      -3.946685     -8.599032      2.723335
  H      -2.639012     -8.946818      3.871638
  H      -4.219994     -6.062102     -0.011420
  H      -4.902564     -6.762309      1.460153
  H      -1.908520     -6.358846      0.857718
  H      -2.806086     -7.883185      0.703713
  C      -3.327317     -3.860409      1.260000
  C      -2.790968     -3.632107     -0.026410
  C      -2.093383     -2.453850     -0.228512
  C      -1.893768     -1.556576      0.830146
  C      -2.404424     -1.851507      2.101045
  C      -1.896594     -1.095607      3.276685
  O      -1.664172     -1.636610      4.370360
  C      -1.627835      0.376356      3.066821
  O      -1.993569      1.069506      2.156820
  Br     -0.603392      1.158569      4.584076
  N      -3.161919     -2.965379      2.280772
  C      -6.113212     -6.355703      3.898606
  C      -7.076478     -7.352564      4.077924
  C      -8.396867     -7.029748      3.738350
  C      -8.716505     -5.784632      3.209535
  C      -7.698210     -4.827523      3.047858
  C      -7.988887     -3.555609      2.361446
  O      -9.104665     -3.290015      1.890979
  C      -6.850333     -2.632749      2.290513
  O      -5.735807     -2.785126      2.829439
  Br     -7.167616     -0.973118      1.374406
  N      -6.440688     -5.116144      3.439871
  C      -2.794506     -4.874719      5.712567
  C      -1.908608     -5.210505      6.759108
  C      -2.424823     -5.281268      8.047679
  C      -3.775751     -5.007070      8.288833
  C      -4.587734     -4.648415      7.209120
  C      -6.024840     -4.303128      7.365617
  O      -6.787591     -4.079815      6.434579
  C      -6.548346     -4.339764      8.741104
  O      -1.655562     -1.687201      7.609065
  Br     -4.757780     -1.418781      7.993315
  N      -4.104848     -4.616064      5.961960
  H      -2.938584     -4.357185     -0.824794
  H      -1.671626     -2.228960     -1.209073
  H      -1.297401     -0.659817      0.687241
  H      -6.812317     -8.336025      4.461882
  H      -9.180308     -7.777551      3.871666
  H      -9.721543     -5.525498      2.884105
  H      -0.857485     -5.406693      6.552652
  H      -1.769441     -5.542167      8.879383
  H      -4.190185     -5.034047      9.295192
  N      -4.320000     -2.345032      4.795287
  H      -3.348533     -2.163800      5.082087
  H      -4.909563     -2.294725      5.639358
  H      -4.609434     -1.581007      4.179706
  N      -2.467673     -1.059939      7.091868
  N      -7.037206     -4.427700      9.794293
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262300527866
  N      -4.051177     -4.890730      1.722837
  C      -4.054906     -6.175345      1.072586
  C      -2.725426     -6.946892      1.291370
  N      -2.392431     -7.233234      2.662361
  C      -3.229899     -8.130480      3.414283
  C      -4.011690     -7.439925      4.547368
  N      -4.771531     -6.317056      4.075710
  Mo     -4.444803     -4.273992      3.672262
  N      -2.594653     -4.755271      4.376139
  C      -1.376085     -5.126378      3.695981
  C      -1.262133     -6.629042      3.319579
  H      -0.501108     -4.857580      4.312551
  H      -1.308872     -4.520539      2.783275
  H      -1.066418     -7.209703      4.235312
  H      -0.352684     -6.718075      2.694158
  H      -4.678580     -8.171152      5.033861
  H      -3.300198     -7.115714      5.322489
  H      -3.940643     -8.601695      2.718899
  H      -2.633611     -8.947472      3.868541
  H      -4.215705     -6.062510     -0.014287
  H      -4.898067     -6.764515      1.456424
  H      -1.904144     -6.356856      0.856310
  H      -2.799193     -7.882383      0.700274
  C      -3.326745     -3.858980      1.258782
  C      -2.790405     -3.630274     -0.027522
  C      -2.092793     -2.451849     -0.229123
  C      -1.893279     -1.554973      0.830282
  C      -2.403943     -1.850789      2.101011
  C      -1.895393     -1.096753      3.277600
  O      -1.662046     -1.639403      4.370313
  C      -1.623698      0.374924      3.068031
  O      -1.987427      1.067665      2.157250
  Br     -0.594366      1.155212      4.582979
  N      -3.161133     -2.964951      2.280218
  C      -6.111219     -6.358742      3.897325
  C      -7.073832     -7.356206      4.076861
  C      -8.395196     -7.033378      3.740868
  C      -8.716653     -5.786907      3.216720
  C      -7.699363     -4.828392      3.055532
  C      -7.995475     -3.552378      2.378738
  O      -9.113646     -3.285393      1.915173
  C      -6.854777     -2.632964      2.298059
  O      -5.736292     -2.787451      2.828661
  Br     -7.174377     -0.973495      1.383287
  N      -6.440446     -5.117660      3.442903
  C      -2.797490     -4.877880      5.711918
  C      -1.912730     -5.214916      6.759465
  C      -2.429965     -5.285744      8.047728
  C      -3.780934     -5.011034      8.287949
  C      -4.592284     -4.651865      7.207589
  C      -6.028057     -4.299257      7.364401
  O      -6.783755     -4.055034      6.432896
  C      -6.551238     -4.319312      8.740525
  O      -1.663301     -1.691057      7.606339
  Br     -4.765630     -1.422696      7.980939
  N      -4.108413     -4.619427      5.959586
  H      -2.937254     -4.355496     -0.826291
  H      -1.670036     -2.227012     -1.209410
  H      -1.296623     -0.658219      0.687989
  H      -6.807966     -8.340643      4.457069
  H      -9.177959     -7.782065      3.873811
  H      -9.722904     -5.527017      2.894879
  H      -0.861223     -5.410309      6.554331
  H      -1.774989     -5.546176      8.880083
  H      -4.196244     -5.037131      9.294370
  N      -4.322653     -2.347003      4.795249
  H      -3.351672     -2.168790      5.086222
  H      -4.915736     -2.292733      5.636657
  H      -4.606501     -1.582868      4.177164
  N      -2.473833     -1.065165      7.084765
  N      -7.040683     -4.391512      9.794579
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262330998068
  N      -4.050190     -4.889806      1.720343
  C      -4.049710     -6.176494      1.069595
  C      -2.718623     -6.945738      1.288710
  N      -2.386175     -7.232723      2.659626
  C      -3.222434     -8.131727      3.410435
  C      -4.006870     -7.441952      4.541999
  N      -4.767259     -6.320138      4.068529
  Mo     -4.447547     -4.274335      3.671936
  N      -2.596994     -4.755659      4.375349
  C      -1.376511     -5.124951      3.697567
  C      -1.258368     -6.626711      3.319628
  H      -0.503856     -4.854901      4.316935
  H      -1.307678     -4.517867      2.785783
  H      -1.063234     -7.208072      4.235101
  H      -0.347526     -6.713102      2.695889
  H      -4.673729     -8.173755      5.027761
  H      -3.296904     -7.116818      5.318242
  H      -3.931309     -8.605049      2.714649
  H      -2.624934     -8.946971      3.866234
  H      -4.210773     -6.064015     -0.017169
  H      -4.891632     -6.767341      1.453343
  H      -1.898066     -6.353747      0.854966
  H      -2.789612     -7.880987      0.696838
  C      -3.325161     -3.856579      1.257223
  C      -2.787129     -3.630895     -0.028678
  C      -2.087420     -2.453776     -0.231215
  C      -1.888497     -1.555640      0.827486
  C      -2.401207     -1.849365      2.098019
  C      -1.891471     -1.096858      3.274887
  O      -1.666931     -1.638155      4.370137
  C      -1.608641      0.372549      3.062304
  O      -1.977320      1.066972      2.155089
  Br     -0.561838      1.146774      4.568138
  N      -3.159284     -2.962779      2.278138
  C      -6.107931     -6.361511      3.899219
  C      -7.069183     -7.360310      4.077925
  C      -8.392227     -7.036871      3.748957
  C      -8.716836     -5.787665      3.234159
  C      -7.701092     -4.826865      3.073837
  C      -8.007538     -3.543823      2.414443
  O      -9.132352     -3.271751      1.970381
  C      -6.863305     -2.630989      2.314305
  O      -5.736872     -2.790126      2.827867
  Br     -7.187453     -0.971865      1.401744
  N      -6.440285     -5.117358      3.453620
  C      -2.803688     -4.880056      5.710600
  C      -1.922760     -5.219144      6.761274
  C      -2.443816     -5.290926      8.048155
  C      -3.795407     -5.015507      8.284029
  C      -4.603536     -4.654390      7.201759
  C      -6.037443     -4.291261      7.356874
  O      -6.787816     -4.050162      6.420046
  C      -6.573446     -4.333899      8.727213
  O      -1.654793     -1.667974      7.589503
  Br     -4.752769     -1.405125      7.974756
  N      -4.116082     -4.621783      5.953279
  H      -2.933055     -4.357903     -0.826195
  H      -1.661507     -2.231462     -1.210815
  H      -1.290222     -0.659947      0.684722
  H      -6.800559     -8.346928      4.450363
  H      -9.173721     -7.787174      3.880872
  H      -9.725004     -5.526108      2.919502
  H      -0.870484     -5.413927      6.559567
  H      -1.791298     -5.551595      8.882587
  H      -4.214719     -5.040365      9.289261
  N      -4.324455     -2.345835      4.793222
  H      -3.352571     -2.170478      5.083408
  H      -4.917580     -2.284636      5.634302
  H      -4.605188     -1.583119      4.171877
  N      -2.468222     -1.045061      7.068546
  N      -7.076490     -4.415527      9.774048
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -13014.703672363041
  N      -4.048825     -4.891783      1.719565
  C      -4.049203     -6.177493      1.068795
  C      -2.718718     -6.947223      1.288243
  N      -2.386467     -7.234632      2.659122
  C      -3.223432     -8.133253      3.409685
  C      -4.007352     -7.442990      4.541250
  N      -4.766738     -6.320684      4.067352
  Mo     -4.445351     -4.275223      3.671853
  N      -2.595245     -4.757666      4.375308
  C      -1.375215     -5.127601      3.697190
  C      -1.258215     -6.629493      3.319235
  H      -0.502050     -4.858168      4.316105
  H      -1.306481     -4.520740      2.785307
  H      -1.063443     -7.211142      4.234557
  H      -0.347428     -6.716287      2.695451
  H      -4.674723     -8.174163      5.027212
  H      -3.297175     -7.118194      5.317379
  H      -3.932726     -8.605761      2.713754
  H      -2.626654     -8.949124      3.865262
  H      -4.209381     -6.064237     -0.018020
  H      -4.891877     -6.767644      1.452033
  H      -1.897888     -6.355573      0.854464
  H      -2.790214     -7.882332      0.696289
  C      -3.324579     -3.858777      1.255998
  C      -2.788271     -3.631464     -0.030391
  C      -2.088629     -2.454321     -0.232690
  C      -1.888609     -1.556931      0.826262
  C      -2.401070     -1.851037      2.096735
  C      -1.894034     -1.097111      3.273905
  O      -1.670194     -1.637834      4.369337
  C      -1.619985      0.374537      3.064083
  O      -1.987184      1.066946      2.154634
  Br     -0.592554      1.154844      4.579657
  N      -3.158445     -2.964937      2.276865
  C      -6.107310     -6.361354      3.897418
  C      -7.069374     -7.359386      4.076571
  C      -8.392380     -7.035486      3.748559
  C      -8.716341     -5.786237      3.233622
  C      -7.700376     -4.826015      3.072699
  C      -8.004469     -3.545342      2.407872
  O      -9.131696     -3.267707      1.973846
  C      -6.860881     -2.630790      2.312106
  O      -5.735794     -2.789895      2.827861
  Br     -7.185103     -0.970309      1.401206
  N      -6.438779     -5.117116      3.450942
  C      -2.801721     -4.881123      5.710618
  C      -1.920781     -5.218943      6.761448
  C      -2.442356     -5.287446      8.048305
  C      -3.793726     -5.009686      8.284030
  C      -4.601234     -4.650392      7.201184
  C      -6.036040     -4.289733      7.353502
  O      -6.785974     -4.051053      6.415675
  C      -6.570680     -4.322447      8.724331
  O      -1.653312     -1.681363      7.607358
  Br     -4.755221     -1.404160      7.984538
  N      -4.113701     -4.621970      5.953332
  H      -2.935990     -4.356934     -0.828642
  H      -1.664766     -2.230816     -1.212777
  H      -1.290987     -0.660971      0.683314
  H      -6.800979     -8.345993      4.449338
  H      -9.174169     -7.785358      3.880627
  H      -9.724169     -5.524318      2.918663
  H      -0.868668     -5.415284      6.560468
  H      -1.790054     -5.547485      8.883018
  H      -4.212746     -5.033131      9.289328
  N      -4.320875     -2.348041      4.792478
  H      -3.349437     -2.173453      5.083837
  H      -4.914824     -2.287274      5.633314
  H      -4.599001     -1.584301      4.170992
  N      -2.462716     -1.052255      7.087662
  N      -7.071552     -4.398976      9.772603
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262362476793
  N      -4.048629     -4.892157      1.719558
  C      -4.048971     -6.177060      1.068717
  C      -2.718677     -6.946677      1.288449
  N      -2.386413     -7.234722      2.659327
  C      -3.223661     -8.133675      3.409423
  C      -4.007658     -7.444183      4.541493
  N      -4.766707     -6.321227      4.067575
  Mo     -4.445201     -4.275579      3.672428
  N      -2.594968     -4.758123      4.375622
  C      -1.374674     -5.128093      3.697932
  C      -1.258058     -6.629917      3.319702
  H      -0.501483     -4.858921      4.316952
  H      -1.305788     -4.521211      2.786096
  H      -1.063465     -7.211960      4.234767
  H      -0.347247     -6.716539      2.695963
  H      -4.675248     -8.175245      5.027146
  H      -3.297511     -7.119766      5.317687
  H      -3.933008     -8.605603      2.713107
  H      -2.627030     -8.949817      3.864447
  H      -4.208862     -6.063483     -0.018213
  H      -4.891883     -6.767115      1.451771
  H      -1.897726     -6.354995      0.854853
  H      -2.790330     -7.881541      0.696235
  C      -3.324558     -3.859425      1.256324
  C      -2.788199     -3.631586     -0.030021
  C      -2.088435     -2.454297     -0.232375
  C      -1.888612     -1.557377      0.826747
  C      -2.400962     -1.851518      2.097208
  C      -1.893765     -1.096155      3.273690
  O      -1.669430     -1.636050      4.369375
  C      -1.621049      0.375315      3.062576
  O      -1.989226      1.066424      2.152454
  Br     -0.593644      1.157656      4.577138
  N      -3.158314     -2.965484      2.277161
  C      -6.106970     -6.361388      3.897401
  C      -7.069108     -7.359501      4.076285
  C      -8.392187     -7.035860      3.748560
  C      -8.716041     -5.786467      3.234016
  C      -7.700099     -4.826159      3.073193
  C      -8.004965     -3.545669      2.408440
  O      -9.132321     -3.267345      1.975967
  C      -6.861410     -2.630393      2.313075
  O      -5.736411     -2.789883      2.828497
  Br     -7.187137     -0.968947      1.403700
  N      -6.438493     -5.117126      3.451281
  C      -2.801787     -4.881449      5.710442
  C      -1.920975     -5.219072      6.761367
  C      -2.443377     -5.287280      8.047713
  C      -3.794957     -5.009316      8.282874
  C      -4.601666     -4.650185      7.199699
  C      -6.036252     -4.289715      7.350832
  O      -6.786374     -4.049535      6.413470
  C      -6.569639     -4.320442      8.721408
  O      -1.652291     -1.681043      7.610328
  Br     -4.754718     -1.405756      7.985588
  N      -4.113625     -4.622196      5.953003
  H      -2.935899     -4.356734     -0.828368
  H      -1.665049     -2.230860     -1.212268
  H      -1.291345     -0.661515      0.683942
  H      -6.800277     -8.346051      4.448742
  H      -9.173750     -7.785697      3.880321
  H      -9.723514     -5.524233      2.919020
  H      -0.868834     -5.415485      6.560780
  H      -1.791533     -5.547322      8.882467
  H      -4.214363     -5.032787      9.287712
  N      -4.320148     -2.348837      4.792550
  H      -3.348790     -2.174250      5.083712
  H      -4.914134     -2.288374      5.633653
  H      -4.597995     -1.584907      4.171205
  N      -2.461548     -1.052054      7.090636
  N      -7.069162     -4.396095      9.770472
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.261523809038
  N      -4.056847     -4.882971      1.722869
  C      -4.053606     -6.171920      1.072569
  C      -2.719695     -6.937922      1.289324
  N      -2.385819     -7.222428      2.660275
  C      -3.218864     -8.123178      3.412249
  C      -4.005075     -7.434808      4.543806
  N      -4.770543     -6.315680      4.072664
  Mo     -4.456318     -4.269550      3.671515
  N      -2.604341     -4.744650      4.375246
  C      -1.383137     -5.110862      3.696853
  C      -1.259945     -6.612230      3.319194
  H      -0.511531     -4.838174      4.316585
  H      -1.315463     -4.503081      2.785214
  H      -1.062519     -7.192391      4.235093
  H      -0.349039     -6.696265      2.695209
  H      -4.668944     -8.168971      5.030223
  H      -3.295199     -7.107772      5.319779
  H      -3.926306     -8.599606      2.717098
  H      -2.618302     -8.936125      3.868787
  H      -4.217981     -6.061461     -0.013788
  H      -4.892393     -6.765594      1.458500
  H      -1.901082     -6.343831      0.855112
  H      -2.788344     -7.874028      0.698101
  C      -3.330290     -3.849341      1.260382
  C      -2.786722     -3.627705     -0.023970
  C      -2.086843     -2.450530     -0.226008
  C      -1.889184     -1.551375      0.833111
  C      -2.401459     -1.845418      2.104062
  C      -1.876083     -1.104823      3.281768
  O      -1.626863     -1.660043      4.365937
  C      -1.557870      0.356074      3.066431
  O      -1.921484      1.063345      2.167534
  Br     -0.435947      1.093622      4.538472
  N      -3.164289     -2.955798      2.281911
  C      -6.112066     -6.360515      3.906814
  C      -7.069998     -7.361475      4.088387
  C      -8.393770     -7.041175      3.756114
  C      -8.721343     -5.793555      3.237867
  C      -7.706967     -4.831028      3.076479
  C      -8.019048     -3.543036      2.429295
  O      -9.129664     -3.296373      1.936932
  C      -6.872508     -2.635315      2.313547
  O      -5.743685     -2.790694      2.823221
  Br     -7.195567     -0.985913      1.386079
  N      -6.447685     -5.118493      3.459337
  C      -2.809915     -4.870867      5.710665
  C      -1.926458     -5.211368      6.759422
  C      -2.443679     -5.293136      8.047024
  C      -3.795852     -5.027985      8.285676
  C      -4.608973     -4.664309      7.206038
  C      -6.040817     -4.298339      7.372038
  O      -6.797458     -4.057040      6.440705
  C      -6.577978     -4.380103      8.742097
  O      -1.679802     -1.634795      7.539884
  Br     -4.762724     -1.414823      7.931644
  N      -4.123817     -4.617844      5.955057
  H      -2.926567     -4.359129     -0.820207
  H      -1.654129     -2.231612     -1.204473
  H      -1.285981     -0.657819      0.692386
  H      -6.799971     -8.346859      4.463171
  H      -9.174435     -7.792554      3.890782
  H      -9.731697     -5.534225      2.924369
  H      -0.873445     -5.399246      6.554695
  H      -1.788685     -5.553670      8.879942
  H      -4.213273     -5.057207      9.291710
  N      -4.342002     -2.336532      4.793321
  H      -3.369914     -2.158110      5.084423
  H      -4.936737     -2.272446      5.631894
  H      -4.627950     -1.578285      4.170333
  N      -2.501039     -1.031502      7.008348
  N      -7.082609     -4.487172      9.785911
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262373863290
  N      -4.049962     -4.890578      1.719270
  C      -4.048844     -6.175691      1.068319
  C      -2.717448     -6.943729      1.286997
  N      -2.384481     -7.232050      2.657563
  C      -3.220524     -8.132227      3.407279
  C      -4.005399     -7.443610      4.539249
  N      -4.766069     -6.321838      4.065684
  Mo     -4.448362     -4.275262      3.672528
  N      -2.597359     -4.756245      4.375068
  C      -1.376292     -5.124566      3.697928
  C      -1.257301     -6.625844      3.318523
  H      -0.504000     -4.854945      4.318017
  H      -1.307112     -4.516649      2.786790
  H      -1.061953     -7.208297      4.233193
  H      -0.346136     -6.710647      2.694965
  H      -4.672004     -8.175336      5.025273
  H      -3.295393     -7.118219      5.315375
  H      -3.929286     -8.604816      2.710808
  H      -2.622883     -8.947832      3.862268
  H      -4.209471     -6.062066     -0.018417
  H      -4.890796     -6.766730      1.451876
  H      -1.897297     -6.350968      0.853416
  H      -2.788217     -7.878516      0.694417
  C      -3.324114     -3.858398      1.257264
  C      -2.784500     -3.632419     -0.028107
  C      -2.083331     -2.455936     -0.229784
  C      -1.884430     -1.558450      0.829204
  C      -2.399126     -1.851610      2.099076
  C      -1.891400     -1.098383      3.276585
  O      -1.666561     -1.640488      4.371454
  C      -1.609336      0.371044      3.065772
  O      -1.976993      1.066623      2.158815
  Br     -0.560686      1.142388      4.571885
  N      -3.158735     -2.964039      2.277735
  C      -6.107100     -6.362871      3.899855
  C      -7.067713     -7.362180      4.078682
  C      -8.391904     -7.038936      3.754175
  C      -8.717979     -5.788603      3.243143
  C      -7.703122     -4.827104      3.082118
  C      -8.011180     -3.545023      2.422227
  O      -9.138898     -3.268481      1.989228
  C      -6.866742     -2.631808      2.317955
  O      -5.738812     -2.791887      2.826443
  Br     -7.194974     -0.972124      1.406908
  N      -6.440669     -5.117781      3.457140
  C      -2.805513     -4.880030      5.709613
  C      -1.925651     -5.217225      6.761480
  C      -2.449574     -5.289016      8.046946
  C      -3.801947     -5.014503      8.280402
  C      -4.608146     -4.654204      7.196993
  C      -6.042458     -4.293674      7.348772
  O      -6.791092     -4.044872      6.412398
  C      -6.577879     -4.332332      8.718707
  O      -1.647893     -1.657198      7.589107
  Br     -4.744569     -1.403931      7.972264
  N      -4.118411     -4.622595      5.950396
  H      -2.930327     -4.358718     -0.825951
  H      -1.657242     -2.233733     -1.209189
  H      -1.285269     -0.663401      0.687098
  H      -6.797325     -8.349488      4.448245
  H      -9.172670     -7.789894      3.885858
  H      -9.726707     -5.526332      2.931244
  H      -0.872712     -5.410881      6.562191
  H      -1.798585     -5.549437      8.882417
  H      -4.222562     -5.039684      9.284713
  N      -4.323387     -2.346922      4.790938
  H      -3.351126     -2.171875      5.079574
  H      -4.915941     -2.284196      5.632411
  H      -4.602693     -1.584631      4.168514
  N      -2.462329     -1.036767      7.067298
  N      -7.079631     -4.411374      9.766430
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262381285034
  N      -4.046182     -4.894244      1.716368
  C      -4.044027     -6.178899      1.065692
  C      -2.712606     -6.946120      1.285720
  N      -2.380757     -7.234643      2.656514
  C      -3.217666     -8.134685      3.405401
  C      -4.004285     -7.445020      4.535489
  N      -4.763428     -6.323469      4.058843
  Mo     -4.445146     -4.276190      3.670598
  N      -2.595433     -4.758698      4.374938
  C      -1.373892     -5.127169      3.698851
  C      -1.254494     -6.628331      3.318833
  H      -0.502153     -4.857989      4.319933
  H      -1.303840     -4.518969      2.787944
  H      -1.059741     -7.211322      4.233278
  H      -0.342805     -6.712354      2.695960
  H      -4.671965     -8.175804      5.021433
  H      -3.295348     -7.118873      5.312357
  H      -3.925459     -8.607618      2.708183
  H      -2.620697     -8.950054      3.861710
  H      -4.202772     -6.064804     -0.021272
  H      -4.886512     -6.770029      1.447956
  H      -1.892476     -6.352758      0.852901
  H      -2.782037     -7.880900      0.692898
  C      -3.322513     -3.861600      1.253102
  C      -2.786982     -3.632481     -0.033754
  C      -2.087803     -2.455029     -0.235789
  C      -1.886115     -1.558757      0.823944
  C      -2.397100     -1.854250      2.094630
  C      -1.888818     -1.100830      3.272050
  O      -1.647748     -1.646323      4.361605
  C      -1.619571      0.371897      3.064772
  O      -1.986689      1.064263      2.155293
  Br     -0.593316      1.152013      4.581267
  N      -3.155815     -2.967380      2.273793
  C      -6.104713     -6.363088      3.895047
  C      -7.066080     -7.361383      4.075950
  C      -8.391360     -7.036686      3.757803
  C      -8.718159     -5.784650      3.251496
  C      -7.703389     -4.823662      3.088501
  C      -8.012138     -3.540809      2.430945
  O      -9.142714     -3.258584      2.010182
  C      -6.866279     -2.629424      2.320963
  O      -5.736481     -2.791920      2.823144
  Br     -7.196590     -0.968811      1.412038
  N      -6.438126     -5.116783      3.454551
  C      -2.805312     -4.881938      5.709163
  C      -1.926785     -5.217620      6.762639
  C      -2.452307     -5.283066      8.047802
  C      -3.803935     -5.003203      8.280092
  C      -4.608724     -4.646149      7.194664
  C      -6.043384     -4.284637      7.342796
  O      -6.791449     -4.042956      6.404304
  C      -6.579110     -4.316149      8.712932
  O      -1.658104     -1.693051      7.622186
  Br     -4.759901     -1.406157      7.981263
  N      -4.118145     -4.622926      5.948162
  H      -2.935873     -4.356509     -0.833339
  H      -1.666185     -2.230499     -1.216719
  H      -1.288045     -0.662989      0.681369
  H      -6.794664     -8.349471      4.442859
  H      -9.172295     -7.787363      3.890382
  H      -9.728051     -5.520289      2.944212
  H      -0.874020     -5.414400      6.565702
  H      -1.802302     -5.542177      8.884481
  H      -4.224299     -5.024691      9.284640
  N      -4.320673     -2.349902      4.787941
  H      -3.349759     -2.177297      5.082685
  H      -4.917911     -2.285347      5.626403
  H      -4.591938     -1.586214      4.163669
  N      -2.461963     -1.060221      7.098919
  N      -7.079182     -4.391599      9.761758
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262385600619
  N      -4.043049     -4.896572      1.713849
  C      -4.040230     -6.181134      1.062937
  C      -2.708667     -6.948169      1.282935
  N      -2.377271     -7.237290      2.653630
  C      -3.214919     -8.137205      3.401676
  C      -4.002669     -7.446569      4.530211
  N      -4.761072     -6.325372      4.051905
  Mo     -4.442967     -4.277274      3.669220
  N      -2.593926     -4.761522      4.374162
  C      -1.372209     -5.129825      3.698448
  C      -1.252021     -6.630748      3.317361
  H      -0.500854     -4.861283      4.320368
  H      -1.301396     -4.520842      2.788136
  H      -1.057716     -7.214406      4.231506
  H      -0.339668     -6.713759      2.695252
  H      -4.670921     -8.176692      5.016422
  H      -3.294357     -7.119951      5.307566
  H      -3.922030     -8.610219      2.703793
  H      -2.618551     -8.952581      3.858899
  H      -4.197938     -6.066528     -0.024117
  H      -4.882921     -6.772576      1.444166
  H      -1.888679     -6.354243      0.850664
  H      -2.777392     -7.882756      0.689593
  C      -3.319311     -3.864091      1.251031
  C      -2.782982     -3.633740     -0.035390
  C      -2.083253     -2.456535     -0.235858
  C      -1.882532     -1.560169      0.824132
  C      -2.396775     -1.855354      2.093299
  C      -1.895816     -1.099555      3.272067
  O      -1.673150     -1.640877      4.367558
  C      -1.631195      0.374259      3.065489
  O      -1.982920      1.061250      2.145855
  Br     -0.645537      1.165961      4.602483
  N      -3.153984     -2.969379      2.271502
  C      -6.103100     -6.363630      3.892468
  C      -7.064684     -7.361392      4.074701
  C      -8.391175     -7.034737      3.764183
  C      -8.719162     -5.780564      3.263998
  C      -7.704548     -4.820158      3.098548
  C      -8.014683     -3.535322      2.445921
  O      -9.146545     -3.250621      2.030028
  C      -6.866480     -2.627743      2.325388
  O      -5.734006     -2.792690      2.819747
  Br     -7.197801     -0.969154      1.412971
  N      -6.436629     -5.115959      3.454993
  C      -2.805515     -4.884350      5.708229
  C      -1.928778     -5.219396      6.763325
  C      -2.455973     -5.278992      8.048281
  C      -3.806758     -4.993502      8.278924
  C      -4.610251     -4.639449      7.191693
  C      -6.043863     -4.272637      7.337863
  O      -6.790713     -4.031366      6.398394
  C      -6.581050     -4.302462      8.707765
  O      -1.657183     -1.728432      7.627015
  Br     -4.759656     -1.410622      7.975259
  N      -4.118611     -4.623923      5.945162
  H      -2.932190     -4.356467     -0.835994
  H      -1.661039     -2.231349     -1.216533
  H      -1.284710     -0.663914      0.682442
  H      -6.792371     -8.350768      4.437695
  H      -9.172280     -7.785061      3.898288
  H      -9.730554     -5.513728      2.963625
  H      -0.876083     -5.418960      6.568670
  H      -1.807126     -5.536247      8.886576
  H      -4.226797     -5.008292      9.283874
  N      -4.316763     -2.351986      4.785356
  H      -3.346356     -2.181259      5.083013
  H      -4.915719     -2.286506      5.622179
  H      -4.583444     -1.587131      4.160485
  N      -2.453898     -1.088443      7.101217
  N      -7.081165     -4.377081      9.756532
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262416097448
  N      -4.044170     -4.895015      1.713674
  C      -4.039700     -6.180149      1.063157
  C      -2.706834     -6.945396      1.282251
  N      -2.374749     -7.235219      2.652724
  C      -3.211633     -8.136096      3.400462
  C      -4.000554     -7.446505      4.528713
  N      -4.760148     -6.326073      4.050430
  Mo     -4.445292     -4.276806      3.668914
  N      -2.595563     -4.759836      4.373827
  C      -1.372817     -5.126914      3.699196
  C      -1.250552     -6.627384      3.317157
  H      -0.502550     -4.857678      4.322329
  H      -1.301548     -4.517072      2.789513
  H      -1.055785     -7.211175      4.231120
  H      -0.337851     -6.709043      2.695386
  H      -4.668276     -8.177382      5.014554
  H      -3.292891     -7.119442      5.306455
  H      -3.917807     -8.610196      2.702397
  H      -2.614335     -8.950560      3.857999
  H      -4.198973     -6.066446     -0.023799
  H      -4.881021     -6.772901      1.445359
  H      -1.887662     -6.350048      0.850343
  H      -2.774365     -7.879583      0.688195
  C      -3.319217     -3.862880      1.251494
  C      -2.780877     -3.634709     -0.034528
  C      -2.080378     -2.458086     -0.235461
  C      -1.880037     -1.560964      0.823909
  C      -2.394486     -1.855412      2.093291
  C      -1.888646     -1.103535      3.272505
  O      -1.663992     -1.647783      4.366138
  C      -1.617648      0.369330      3.067689
  O      -1.977068      1.062092      2.155264
  Br     -0.605110      1.149398      4.593234
  N      -3.153572     -2.968106      2.271629
  C      -6.102972     -6.364075      3.896321
  C      -7.063750     -7.362311      4.078968
  C      -8.390875     -7.034970      3.771359
  C      -8.719904     -5.780554      3.272637
  C      -7.705309     -4.820201      3.105487
  C      -8.017699     -3.534985      2.454656
  O      -9.152448     -3.248399      2.047322
  C      -6.870280     -2.627483      2.331034
  O      -5.734975     -2.794013      2.819388
  Br     -7.204524     -0.967191      1.423451
  N      -6.437743     -5.115950      3.461551
  C      -2.808636     -4.883319      5.707491
  C      -1.933274     -5.218365      6.763545
  C      -2.461860     -5.281829      8.047529
  C      -3.814108     -5.002096      8.275496
  C      -4.616932     -4.647651      7.187864
  C      -6.051392     -4.285057      7.333891
  O      -6.796453     -4.035877      6.394833
  C      -6.591002     -4.321675      8.702666
  O      -1.656668     -1.694310      7.601785
  Br     -4.755326     -1.400055      7.967781
  N      -4.123126     -4.626030      5.942075
  H      -2.928765     -4.358836     -0.833992
  H      -1.656060     -2.234410     -1.215455
  H      -1.280797     -0.665799      0.682112
  H      -6.790942     -8.352233      4.439838
  H      -9.171564     -7.785488      3.906249
  H      -9.731648     -5.513751      2.974334
  H      -0.879988     -5.415482      6.569572
  H      -1.814084     -5.539290      8.886517
  H      -4.236282     -5.019966      9.279303
  N      -4.319788     -2.348707      4.784074
  H      -3.349132     -2.177547      5.080584
  H      -4.918560     -2.280464      5.620527
  H      -4.588101     -1.585272      4.158097
  N      -2.460860     -1.061149      7.078913
  N      -7.094605     -4.397672      9.749707
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262429469982
  N      -4.043491     -4.894935      1.712060
  C      -4.037361     -6.179947      1.061434
  C      -2.703517     -6.943635      1.280038
  N      -2.371139     -7.234345      2.650308
  C      -3.207794     -8.136134      3.397242
  C      -3.998396     -7.447358      4.524718
  N      -4.758929     -6.327820      4.045679
  Mo     -4.446707     -4.277317      3.667410
  N      -2.596735     -4.759624      4.372833
  C      -1.372883     -5.125231      3.699469
  C      -1.248479     -6.625152      3.316026
  H      -0.503689     -4.856033      4.324148
  H      -1.300663     -4.514197      2.790691
  H      -1.053395     -7.209481      4.229587
  H      -0.335184     -6.704860      2.694885
  H      -4.665676     -8.178725      5.010434
  H      -3.291499     -7.119546      5.302920
  H      -3.912827     -8.610902      2.698457
  H      -2.610037     -8.949967      3.855228
  H      -4.196953     -6.066252     -0.025512
  H      -4.877856     -6.773831      1.443641
  H      -1.884979     -6.347034      0.848638
  H      -2.769945     -7.877423      0.685283
  C      -3.317380     -3.863247      1.251056
  C      -2.776533     -3.635952     -0.034178
  C      -2.075685     -2.459454     -0.234550
  C      -1.877033     -1.561683      0.824570
  C      -2.393134     -1.855658      2.093447
  C      -1.888720     -1.102599      3.272577
  O      -1.661619     -1.646688      4.365964
  C      -1.609993      0.367949      3.064243
  O      -1.966230      1.061168      2.150873
  Br     -0.589316      1.145574      4.586080
  N      -3.152858     -2.968042      2.270964
  C      -6.102532     -6.365393      3.897415
  C      -7.062495     -7.363942      4.081780
  C      -8.390957     -7.035588      3.780576
  C      -8.721866     -5.780139      3.285678
  C      -7.707632     -4.819936      3.115321
  C      -8.022368     -3.534068      2.467312
  O      -9.159319     -3.245575      2.067282
  C      -6.874323     -2.628444      2.335186
  O      -5.735874     -2.796410      2.815676
  Br     -7.212171     -0.968500      1.428570
  N      -6.438790     -5.116649      3.465687
  C      -2.811847     -4.883485      5.705853
  C      -1.938009     -5.217706      6.763361
  C      -2.468552     -5.281805      8.046441
  C      -3.821288     -5.002728      8.271898
  C      -4.622699     -4.648364      7.183167
  C      -6.056365     -4.284155      7.328467
  O      -6.800529     -4.029630      6.390155
  C      -6.597351     -4.324816      8.696668
  O      -1.658131     -1.694633      7.602807
  Br     -4.753202     -1.400533      7.967450
  N      -4.127278     -4.627267      5.938001
  H      -2.922803     -4.360714     -0.833341
  H      -1.649697     -2.236370     -1.213918
  H      -1.277850     -0.666469      0.683263
  H      -6.788504     -8.354753      4.439268
  H      -9.171190     -7.786233      3.917140
  H      -9.734823     -5.512639      2.992191
  H      -0.884230     -5.413839      6.571008
  H      -1.822267     -5.538850      8.886606
  H      -4.245221     -5.019979      9.274913
  N      -4.322200     -2.348066      4.781562
  H      -3.351588     -2.176416      5.077862
  H      -4.921402     -2.279002      5.617802
  H      -4.591005     -1.585290      4.155030
  N      -2.461500     -1.061219      7.079122
  N      -7.102043     -4.402048      9.743109
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262453381367
  N      -4.039659     -4.896727      1.705473
  C      -4.028883     -6.181764      1.055209
  C      -2.692310     -6.941012      1.272731
  N      -2.359296     -7.234168      2.642485
  C      -3.195951     -8.137772      3.387251
  C      -3.991712     -7.450257      4.511431
  N      -4.753847     -6.333191      4.028867
  Mo     -4.447997     -4.278893      3.661421
  N      -2.597825     -4.760543      4.369058
  C      -1.370949     -5.122838      3.699570
  C      -1.241045     -6.621346      3.312161
  H      -0.504856     -4.854092      4.328795
  H      -1.295577     -4.508519      2.793315
  H      -1.045513     -7.207208      4.224676
  H      -0.325962     -6.695886      2.693023
  H      -4.658532     -8.182391      4.996664
  H      -3.287473     -7.120246      5.291392
  H      -3.897405     -8.614870      2.686454
  H      -2.597318     -8.949584      3.847514
  H      -4.189302     -6.068688     -0.031771
  H      -4.867098     -6.778713      1.437506
  H      -1.875586     -6.340781      0.842906
  H      -2.755231     -7.873735      0.675974
  C      -3.311038     -3.866243      1.246709
  C      -2.765174     -3.640624     -0.037053
  C      -2.062783     -2.464999     -0.236009
  C      -1.865886     -1.566450      0.822759
  C      -2.385320     -1.859521      2.090616
  C      -1.880900     -1.108003      3.270964
  O      -1.654629     -1.654117      4.363774
  C      -1.601475      0.362286      3.065428
  O      -1.957445      1.058888      2.154403
  Br     -0.585567      1.137691      4.592296
  N      -3.147858     -2.970277      2.266070
  C      -6.099922     -6.367760      3.899783
  C      -7.058784     -7.365776      4.090859
  C      -8.390957     -7.032979      3.810852
  C      -8.726577     -5.773928      3.328573
  C      -7.712943     -4.815023      3.147759
  C      -8.034306     -3.525998      2.510421
  O      -9.177342     -3.231413      2.132072
  C      -6.883698     -2.628069      2.349628
  O      -5.735309     -2.802596      2.803403
  Br     -7.231212     -0.969186      1.445493
  N      -6.439537     -5.116495      3.477588
  C      -2.819422     -4.884916      5.700288
  C      -1.950870     -5.216231      6.762814
  C      -2.487757     -5.279092      8.043214
  C      -3.841999     -5.001235      8.260618
  C      -4.638756     -4.648960      7.167799
  C      -6.070888     -4.280812      7.309187
  O      -6.810917     -4.012311      6.371527
  C      -6.617278     -4.330085      8.675304
  O      -1.663733     -1.696583      7.603521
  Br     -4.752666     -1.397881      7.964125
  N      -4.137596     -4.631311      5.924501
  H      -2.908967     -4.366172     -0.835910
  H      -1.633209     -2.243215     -1.214112
  H      -1.265145     -0.672252      0.682634
  H      -6.782010     -8.359452      4.438067
  H      -9.170517     -7.783141      3.953581
  H      -9.743258     -5.502885      3.051709
  H      -0.895775     -5.410775      6.576055
  H      -1.845996     -5.533807      8.887453
  H      -4.270790     -5.016023      9.261605
  N      -4.325443     -2.346659      4.771884
  H      -3.355565     -2.175016      5.070565
  H      -4.927938     -2.273669      5.605724
  H      -4.591722     -1.585104      4.142743
  N      -2.464492     -1.059931      7.079864
  N      -7.125836     -4.408708      9.719776
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262465070880
  N      -4.033609     -4.899266      1.696421
  C      -4.016014     -6.184267      1.046365
  C      -2.675870     -6.937481      1.263085
  N      -2.342458     -7.234024      2.632207
  C      -3.179360     -8.140044      3.373761
  C      -3.982727     -7.454477      4.493097
  N      -4.746961     -6.340878      4.005348
  Mo     -4.449533     -4.281219      3.653226
  N      -2.599158     -4.762011      4.364467
  C      -1.368005     -5.119724      3.700636
  C      -1.230539     -6.616283      3.307716
  H      -0.506330     -4.851797      4.336297
  H      -1.288052     -4.500870      2.797907
  H      -1.034721     -7.204314      4.218818
  H      -0.312882     -6.683689      2.691568
  H      -4.649022     -8.187871      4.977167
  H      -3.282620     -7.121343      5.275864
  H      -3.875515     -8.620522      2.670011
  H      -2.579555     -8.948925      3.837501
  H      -4.176935     -6.071916     -0.040722
  H      -4.851317     -6.785471      1.428213
  H      -1.861457     -6.332305      0.835802
  H      -2.733661     -7.868756      0.663548
  C      -3.301911     -3.869820      1.241165
  C      -2.748927     -3.645399     -0.040194
  C      -2.044695     -2.470578     -0.236335
  C      -1.851864     -1.571087      0.822344
  C      -2.377382     -1.863307      2.087965
  C      -1.878178     -1.111184      3.270229
  O      -1.659734     -1.656802      4.365105
  C      -1.594315      0.357637      3.064553
  O      -1.928863      1.051517      2.143265
  Br     -0.572421      1.129761      4.589881
  N      -3.141905     -2.972984      2.260139
  C      -6.096098     -6.370783      3.903505
  C      -7.054039     -7.367294      4.105237
  C      -8.390665     -7.028294      3.854744
  C      -8.732010     -5.764702      3.388895
  C      -7.719282     -4.808011      3.192581
  C      -8.048891     -3.515473      2.567958
  O      -9.200706     -3.209466      2.226353
  C      -6.896171     -2.627176      2.370205
  O      -5.735380     -2.811353      2.787182
  Br     -7.257114     -0.968271      1.472348
  N      -6.439940     -5.116142      3.493818
  C      -2.829994     -4.887540      5.693133
  C      -1.969108     -5.215404      6.762695
  C      -2.515230     -5.276528      8.039181
  C      -3.871442     -4.999820      8.245572
  C      -4.661488     -4.650551      7.146969
  C      -6.091822     -4.276857      7.282372
  O      -6.825121     -3.989728      6.344903
  C      -6.647573     -4.341034      8.644501
  O      -1.669618     -1.705733      7.596526
  Br     -4.751980     -1.396300      7.955046
  N      -4.151784     -4.637426      5.906342
  H      -2.888707     -4.371617     -0.839142
  H      -1.609984     -2.249818     -1.212471
  H      -1.250290     -0.677104      0.684378
  H      -6.774007     -8.364623      4.439112
  H      -9.169457     -7.777410      4.006828
  H      -9.753325     -5.488893      3.134637
  H      -0.912182     -5.407635      6.583995
  H      -1.879672     -5.527791      8.889098
  H      -4.306419     -5.010797      9.243954
  N      -4.330121     -2.345525      4.759125
  H      -3.361471     -2.173958      5.062024
  H      -4.937231     -2.267505      5.589130
  H      -4.591981     -1.585306      4.126488
  N      -2.467098     -1.064113      7.073986
  N      -7.162639     -4.424357      9.685405
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262490999708
  N      -4.027306     -4.901683      1.687378
  C      -4.003849     -6.186864      1.037380
  C      -2.661016     -6.935481      1.253984
  N      -2.327549     -7.234860      2.622628
  C      -3.165148     -8.142446      3.361485
  C      -3.975445     -7.458570      4.476302
  N      -4.741527     -6.348062      3.983803
  Mo     -4.450660     -4.283563      3.644422
  N      -2.599982     -4.763846      4.359343
  C      -1.364995     -5.117963      3.701005
  C      -1.221309     -6.612901      3.303390
  H      -0.507297     -4.851315      4.342586
  H      -1.280292     -4.495175      2.801440
  H      -1.025590     -7.202777      4.213371
  H      -0.301338     -6.674309      2.690039
  H      -4.641302     -8.193242      4.959011
  H      -3.279264     -7.122650      5.261789
  H      -3.856451     -8.626018      2.655084
  H      -2.564499     -8.948644      3.828711
  H      -4.164867     -6.075272     -0.049854
  H      -4.836900     -6.791448      1.418661
  H      -1.848178     -6.326606      0.828987
  H      -2.714670     -7.865645      0.652294
  C      -3.291994     -3.873160      1.235953
  C      -2.731151     -3.650190     -0.042417
  C      -2.024104     -2.476521     -0.235190
  C      -1.836145     -1.576297      0.823613
  C      -2.369694     -1.866856      2.086328
  C      -1.878040     -1.112732      3.270438
  O      -1.670575     -1.656223      4.368796
  C      -1.582573      0.352574      3.061094
  O      -1.912788      1.047758      2.139171
  Br     -0.598977      1.131836      4.608619
  N      -3.135882     -2.975642      2.254789
  C      -6.092980     -6.372714      3.908297
  C      -7.050864     -7.366640      4.122193
  C      -8.390754     -7.021541      3.898798
  C      -8.736261     -5.754430      3.446066
  C      -7.724144     -4.800716      3.233630
  C      -8.060642     -3.505286      2.619766
  O      -9.219399     -3.188140      2.312866
  C      -6.906546     -2.626556      2.387593
  O      -5.735442     -2.820098      2.770481
  Br     -7.279079     -0.967940      1.494806
  N      -6.440028     -5.115341      3.508757
  C      -2.839362     -4.890563      5.685557
  C      -1.985587     -5.216249      6.761422
  C      -2.540320     -5.276748      8.034180
  C      -3.898211     -5.000888      8.230873
  C      -4.681958     -4.653195      7.127290
  C      -6.109913     -4.271472      7.258176
  O      -6.835317     -3.961336      6.321806
  C      -6.675034     -4.350919      8.615935
  O      -1.667672     -1.713569      7.576280
  Br     -4.744022     -1.396771      7.940195
  N      -4.164137     -4.642946      5.889062
  H      -2.866428     -4.377228     -0.841380
  H      -1.583142     -2.257157     -1.208908
  H      -1.233424     -0.682575      0.688330
  H      -6.768835     -8.366947      4.445351
  H      -9.169208     -7.768845      4.061226
  H      -9.761292     -5.474154      3.212484
  H      -0.926953     -5.405775      6.589999
  H      -1.910309     -5.524998      8.889140
  H      -4.338477     -5.008307      9.227018
  N      -4.334382     -2.344770      4.746260
  H      -3.366632     -2.172758      5.052192
  H      -4.944588     -2.262690      5.573203
  H      -4.593175     -1.585991      4.110650
  N      -2.464207     -1.069140      7.055857
  N      -7.196456     -4.439852      9.653148
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262533929965
  N      -4.024751     -4.902104      1.684804
  C      -4.001192     -6.187252      1.034922
  C      -2.659112     -6.936581      1.253217
  N      -2.326703     -7.235750      2.622172
  C      -3.165344     -8.142444      3.361021
  C      -3.976636     -7.458762      4.475253
  N      -4.742600     -6.348388      3.982018
  Mo     -4.449839     -4.283429      3.640274
  N      -2.599168     -4.763706      4.357345
  C      -1.363743     -5.118616      3.700372
  C      -1.220717     -6.613889      3.303263
  H      -0.506320     -4.852699      4.342577
  H      -1.277645     -4.496191      2.800670
  H      -1.025729     -7.203550      4.213530
  H      -0.300573     -6.675768      2.690234
  H      -4.642612     -8.193985      4.956874
  H      -3.281386     -7.122745      5.261576
  H      -3.856015     -8.626315      2.654226
  H      -2.565095     -8.948376      3.829219
  H      -4.161130     -6.075781     -0.052454
  H      -4.834887     -6.791251      1.415724
  H      -1.845390     -6.328602      0.828629
  H      -2.712965     -7.867025      0.652001
  C      -3.288619     -3.873454      1.234063
  C      -2.726410     -3.650299     -0.043362
  C      -2.018326     -2.476842     -0.234892
  C      -1.831612     -1.577287      0.824525
  C      -2.367311     -1.867587      2.086578
  C      -1.877716     -1.113171      3.271460
  O      -1.672420     -1.656586      4.370412
  C      -1.591348      0.354362      3.065406
  O      -1.923207      1.048902      2.143646
  Br     -0.619205      1.137635      4.618367
  N      -3.133928     -2.976302      2.253569
  C      -6.093484     -6.370952      3.910468
  C      -7.052825     -7.362348      4.131066
  C      -8.392565     -7.016668      3.909485
  C      -8.737471     -5.750832      3.453125
  C      -7.724964     -4.798785      3.236023
  C      -8.062210     -3.504051      2.621697
  O      -9.220695     -3.188362      2.312921
  C      -6.907623     -2.627675      2.384051
  O      -5.735488     -2.821500      2.763576
  Br     -7.281007     -0.971012      1.487990
  N      -6.440075     -5.114281      3.508549
  C      -2.839369     -4.890561      5.683224
  C      -1.985958     -5.217382      6.759320
  C      -2.541650     -5.280444      8.031441
  C      -3.899893     -5.005729      8.228092
  C      -4.682712     -4.655322      7.124748
  C      -6.110245     -4.271737      7.256331
  O      -6.833878     -3.954220      6.321045
  C      -6.676168     -4.355134      8.613428
  O      -1.661034     -1.708370      7.572886
  Br     -4.738729     -1.396562      7.943592
  N      -4.163818     -4.642195      5.886841
  H      -2.860758     -4.377164     -0.842667
  H      -1.575978     -2.257541     -1.207994
  H      -1.228365     -0.683805      0.690275
  H      -6.771413     -8.361853      4.457320
  H      -9.171582     -7.762388      4.076519
  H      -9.762776     -5.470256      3.220891
  H      -0.927074     -5.405733      6.588228
  H      -1.911847     -5.529876      8.886262
  H      -4.340599     -5.016305      9.224026
  N      -4.336529     -2.344861      4.742045
  H      -3.368940     -2.171264      5.047754
  H      -4.946350     -2.263741      5.569453
  H      -4.596312     -1.586587      4.106112
  N      -2.459406     -1.062859      7.057104
  N      -7.197095     -4.447848      9.650565
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262637659127
  N      -4.014279     -4.903328      1.673428
  C      -3.986098     -6.188425      1.023697
  C      -2.644260     -6.936249      1.246736
  N      -2.315166     -7.236337      2.616292
  C      -3.155988     -8.142629      3.353077
  C      -3.974084     -7.461484      4.463735
  N      -4.742191     -6.353707      3.966820
  Mo     -4.450158     -4.284411      3.624262
  N      -2.599021     -4.763274      4.349721
  C      -1.359700     -5.117192      3.699954
  C      -1.213314     -6.612067      3.301482
  H      -0.505830     -4.852765      4.347452
  H      -1.267722     -4.493496      2.801619
  H      -1.020141     -7.202195      4.211835
  H      -0.291284     -6.671171      2.691012
  H      -4.639235     -8.199824      4.941358
  H      -3.283627     -7.123395      5.253720
  H      -3.842230     -8.629151      2.643793
  H      -2.555651     -8.946165      3.825332
  H      -4.142798     -6.077350     -0.064161
  H      -4.820146     -6.793111      1.402631
  H      -1.829180     -6.328170      0.824886
  H      -2.695714     -7.866762      0.645414
  C      -3.274486     -3.874144      1.227182
  C      -2.704497     -3.651549     -0.046011
  C      -1.993651     -2.478395     -0.232888
  C      -1.813629     -1.579989      0.828120
  C      -2.358215     -1.869277      2.087085
  C      -1.876625     -1.113257      3.274329
  O      -1.679558     -1.655528      4.376088
  C      -1.604197      0.357099      3.072836
  O      -1.933172      1.049175      2.148241
  Br     -0.646449      1.146520      4.632442
  N      -3.126723     -2.977584      2.248391
  C      -6.092872     -6.368116      3.921137
  C      -7.055014     -7.351378      4.167612
  C      -8.396043     -7.001457      3.964879
  C      -8.741882     -5.737448      3.504401
  C      -7.729190     -4.791193      3.265602
  C      -8.072891     -3.497669      2.653568
  O      -9.235675     -3.176126      2.368738
  C      -6.917663     -2.631693      2.383595
  O      -5.737960     -2.831593      2.735516
  Br     -7.300441     -0.978203      1.485845
  N      -6.440581     -5.111720      3.518571
  C      -2.846665     -4.891714      5.673148
  C      -1.998937     -5.221947      6.753602
  C      -2.562476     -5.292627      8.021428
  C      -3.922485     -5.020695      8.211710
  C      -4.698408     -4.662686      7.106144
  C      -6.122759     -4.267975      7.236268
  O      -6.836773     -3.921788      6.303580
  C      -6.697318     -4.370171      8.587942
  O      -1.645138     -1.704646      7.547778
  Br     -4.719451     -1.404703      7.942720
  N      -4.171731     -4.642146      5.871035
  H      -2.833704     -4.378675     -0.846034
  H      -1.544573     -2.259801     -1.203065
  H      -1.208864     -0.687026      0.697961
  H      -6.773494     -8.349723      4.497573
  H      -9.175776     -7.742093      4.150203
  H      -9.769552     -5.454105      3.285820
  H      -0.938546     -5.406489      6.587790
  H      -1.937084     -5.545301      8.878579
  H      -4.368572     -5.037790      9.205091
  N      -4.349488     -2.345783      4.724996
  H      -3.382389     -2.167004      5.030297
  H      -4.958767     -2.268290      5.553047
  H      -4.612492     -1.589376      4.088223
  N      -2.449380     -1.056687      7.046017
  N      -7.222488     -4.474609      9.621803
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262749211261
  N      -4.002969     -4.904423      1.662572
  C      -3.969961     -6.189385      1.012726
  C      -2.628340     -6.935511      1.240607
  N      -2.303265     -7.236415      2.610881
  C      -3.145915     -8.142916      3.344999
  C      -3.970417     -7.464695      4.452480
  N      -4.741194     -6.359587      3.952764
  Mo     -4.450817     -4.285832      3.608655
  N      -2.599099     -4.763354      4.342654
  C      -1.355785     -5.115821      3.700077
  C      -1.205315     -6.610118      3.300425
  H      -0.505767     -4.851731      4.352725
  H      -1.258711     -4.491091      2.802921
  H      -1.014127     -7.200694      4.210897
  H      -0.281311     -6.666562      2.692706
  H      -4.634445     -8.206467      4.926035
  H      -3.284566     -7.124722      5.245907
  H      -3.828119     -8.631606      2.633348
  H      -2.545546     -8.944397      3.820688
  H      -4.122933     -6.078377     -0.075700
  H      -4.804493     -6.794935      1.389260
  H      -1.811931     -6.327086      0.821807
  H      -2.677085     -7.865930      0.638889
  C      -3.260147     -3.874246      1.221151
  C      -2.682597     -3.651673     -0.047879
  C      -1.970615     -2.477921     -0.230219
  C      -1.798789     -1.580038      0.831998
  C      -2.352401     -1.868802      2.087398
  C      -1.882389     -1.109301      3.276665
  O      -1.694956     -1.648545      4.382155
  C      -1.607256      0.359753      3.072401
  O      -1.926132      1.047753      2.141138
  Br     -0.656512      1.152917      4.634428
  N      -3.120807     -2.977909      2.243693
  C      -6.091808     -6.365347      3.933413
  C      -7.056017     -7.339970      4.206564
  C      -8.398130     -6.985351      4.022957
  C      -8.744713     -5.722964      3.558394
  C      -7.731986     -4.782751      3.297696
  C      -8.082374     -3.489972      2.688364
  O      -9.249334     -3.161638      2.429591
  C      -6.927359     -2.635009      2.384331
  O      -5.740861     -2.842371      2.707926
  Br     -7.319198     -0.983773      1.485922
  N      -6.440290     -5.108688      3.530820
  C      -2.854300     -4.893140      5.663670
  C      -2.013240     -5.227696      6.748710
  C      -2.585217     -5.305784      8.011935
  C      -3.947275     -5.037389      8.194593
  C      -4.715727     -4.672530      7.086433
  C      -6.138420     -4.271513      7.213040
  O      -6.841820     -3.898817      6.282068
  C      -6.722937     -4.391500      8.558237
  O      -1.630753     -1.698468      7.518461
  Br     -4.701579     -1.408455      7.943402
  N      -4.180192     -4.643079      5.854936
  H      -2.806485     -4.378810     -0.848628
  H      -1.515428     -2.259274     -1.197406
  H      -1.194303     -0.686332      0.705696
  H      -6.774062     -8.336720      4.541035
  H      -9.178280     -7.720538      4.226913
  H      -9.774231     -5.436109      3.354006
  H      -0.951607     -5.410116      6.588659
  H      -1.964891     -5.562529      8.871574
  H      -4.399767     -5.061304      9.184880
  N      -4.363734     -2.347465      4.708630
  H      -3.397251     -2.164850      5.014586
  H      -4.973074     -2.274561      5.536563
  H      -4.628648     -1.591745      4.071655
  N      -2.442308     -1.047245      7.034315
  N      -7.254225     -4.506567      9.587837
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.262888344465
  N      -3.990240     -4.904683      1.651802
  C      -3.952457     -6.189187      1.000647
  C      -2.611612     -6.934429      1.234007
  N      -2.291959     -7.235391      2.605389
  C      -3.135877     -8.143047      3.336106
  C      -3.965906     -7.468520      4.441656
  N      -4.740529     -6.366301      3.940765
  Mo     -4.453435     -4.288309      3.592592
  N      -2.600652     -4.764033      4.334693
  C      -1.353106     -5.114179      3.699357
  C      -1.197525     -6.607658      3.299313
  H      -0.507259     -4.848945      4.356986
  H      -1.251805     -4.488915      2.802970
  H      -1.008479     -7.198603      4.209985
  H      -0.271427     -6.661636      2.694597
  H      -4.627925     -8.214194      4.911631
  H      -3.283801     -7.126688      5.237693
  H      -3.815076     -8.632524      2.622121
  H      -2.535712     -8.943479      3.813778
  H      -4.100157     -6.076912     -0.088473
  H      -4.788263     -6.795288      1.373498
  H      -1.793330     -6.326357      0.818347
  H      -2.658126     -7.864901      0.632152
  C      -3.244508     -3.872928      1.216654
  C      -2.658040     -3.650388     -0.047481
  C      -1.945931     -2.475269     -0.224655
  C      -1.783804     -1.577893      0.838816
  C      -2.347127     -1.866559      2.090139
  C      -1.889783     -1.103255      3.281303
  O      -1.712227     -1.639694      4.390777
  C      -1.606321      0.362658      3.072979
  O      -1.917229      1.048192      2.136875
  Br     -0.652627      1.156238      4.632956
  N      -3.115672     -2.976594      2.240320
  C      -6.090978     -6.363650      3.947755
  C      -7.056050     -7.329042      4.249509
  C      -8.399330     -6.969807      4.085418
  C      -8.746730     -5.709483      3.615319
  C      -7.734277     -4.776027      3.330506
  C      -8.092315     -3.485116      2.721579
  O      -9.263424     -3.146839      2.495918
  C      -6.938502     -2.641349      2.380980
  O      -5.746426     -2.855908      2.677095
  Br     -7.340368     -0.993138      1.480094
  N      -6.440263     -5.106783      3.544313
  C      -2.863221     -4.894563      5.653223
  C      -2.028984     -5.234219      6.742622
  C      -2.609091     -5.318727      8.001384
  C      -3.972596     -5.051711      8.176264
  C      -4.733568     -4.679782      7.065694
  C      -6.152859     -4.268002      7.189992
  O      -6.844328     -3.863974      6.262643
  C      -6.748711     -4.411688      8.526765
  O      -1.617231     -1.701628      7.482201
  Br     -4.678740     -1.416075      7.937121
  N      -4.189731     -4.642977      5.837842
  H      -2.775596     -4.377530     -0.848964
  H      -1.484075     -2.256341     -1.188340
  H      -1.179828     -0.683364      0.717107
  H      -6.772785     -8.323318      4.590127
  H      -9.179411     -7.699043      4.309130
  H      -9.777614     -5.418703      3.424950
  H      -0.966442     -5.416395      6.588449
  H      -1.994143     -5.580082      8.863365
  H      -4.431723     -5.079259      9.163187
  N      -4.383875     -2.350902      4.691462
  H      -3.417637     -2.164949      4.997411
  H      -4.993118     -2.285863      5.519149
  H      -4.651317     -1.594956      4.055845
  N      -2.435478     -1.047278      7.015154
  N      -7.287840     -4.541894      9.550469
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.263053678491
  N      -3.976384     -4.905609      1.641408
  C      -3.934520     -6.189400      0.988224
  C      -2.594556     -6.934235      1.226694
  N      -2.281325     -7.234908      2.599452
  C      -3.126287     -8.144464      3.325949
  C      -3.960783     -7.473477      4.430222
  N      -4.738958     -6.373862      3.928867
  Mo     -4.456276     -4.292081      3.577368
  N      -2.602315     -4.766686      4.326219
  C      -1.350674     -5.114210      3.697624
  C      -1.189768     -6.606729      3.297818
  H      -0.509232     -4.846370      4.359874
  H      -1.246188     -4.488820      2.801667
  H      -1.003087     -7.198086      4.208703
  H      -0.261542     -6.658929      2.696303
  H      -4.620968     -8.222403      4.897505
  H      -3.281404     -7.130195      5.228115
  H      -3.803421     -8.633363      2.609662
  H      -2.526952     -8.944988      3.804377
  H      -4.076628     -6.075121     -0.101584
  H      -4.771870     -6.796037      1.356766
  H      -1.774412     -6.326429      0.814340
  H      -2.638825     -7.864553      0.624410
  C      -3.228331     -3.872184      1.212609
  C      -2.632869     -3.649294     -0.046913
  C      -1.922064     -2.472124     -0.219062
  C      -1.770304     -1.574452      0.845060
  C      -2.342734     -1.863786      2.092231
  C      -1.899715     -1.096952      3.285784
  O      -1.734011     -1.631326      4.399078
  C      -1.601427      0.364014      3.072957
  O      -1.900874      1.047885      2.131374
  Br     -0.647786      1.156563      4.633117
  N      -3.110339     -2.975307      2.236630
  C      -6.089589     -6.362524      3.962141
  C      -7.054586     -7.318392      4.291852
  C      -8.398957     -6.952916      4.149597
  C      -8.746884     -5.693816      3.676163
  C      -7.734618     -4.767740      3.366741
  C      -8.100125     -3.477749      2.759977
  O      -9.274235     -3.128657      2.567950
  C      -6.948330     -2.646882      2.378707
  O      -5.751530     -2.870676      2.645658
  Br     -7.360074     -1.002773      1.473236
  N      -6.438972     -5.104448      3.559522
  C      -2.871785     -4.896807      5.642383
  C      -2.044590     -5.240254      6.736238
  C      -2.632312     -5.328855      7.990998
  C      -3.997232     -5.063531      8.157315
  C      -4.751310     -4.686981      7.043825
  C      -6.168200     -4.268568      7.164894
  O      -6.848115     -3.835149      6.241665
  C      -6.775557     -4.435980      8.492721
  O      -1.610806     -1.700480      7.451443
  Br     -4.660798     -1.414698      7.929057
  N      -4.199393     -4.644486      5.819572
  H      -2.743466     -4.376479     -0.849075
  H      -1.454006     -2.252543     -1.179296
  H      -1.168075     -0.678306      0.727607
  H      -6.769693     -8.310575      4.636934
  H      -9.178835     -7.675766      4.392865
  H      -9.778676     -5.397399      3.501638
  H      -0.981410     -5.423691      6.588193
  H      -2.022838     -5.593587      8.855657
  H      -4.463295     -5.093065      9.140708
  N      -4.405344     -2.354664      4.673346
  H      -3.439787     -2.168035      4.982022
  H      -5.017663     -2.296487      5.498305
  H      -4.671749     -1.597153      4.039036
  N      -2.433460     -1.040715      7.000803
  N      -7.323411     -4.581290      9.509788
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.263261027076
  N      -3.960264     -4.906603      1.632412
  C      -3.916867     -6.189034      0.975473
  C      -2.579075     -6.936237      1.219161
  N      -2.274691     -7.235428      2.594037
  C      -3.120649     -8.147665      3.315298
  C      -3.957017     -7.479861      4.420275
  N      -4.737674     -6.381772      3.919953
  Mo     -4.459976     -4.297849      3.563631
  N      -2.604255     -4.772413      4.316044
  C      -1.349032     -5.117663      3.693086
  C      -1.183958     -6.609462      3.296025
  H      -0.511882     -4.844818      4.358771
  H      -1.243097     -4.493707      2.796330
  H      -1.000389     -7.200842      4.207513
  H      -0.253769     -6.662570      2.697777
  H      -4.615842     -8.230663      4.886534
  H      -3.278073     -7.136164      5.218477
  H      -3.798025     -8.632824      2.596782
  H      -2.523640     -8.950940      3.791785
  H      -4.052322     -6.071096     -0.115013
  H      -4.757121     -6.795096      1.338391
  H      -1.756114     -6.330004      0.810218
  H      -2.622344     -7.866379      0.616571
  C      -3.210359     -3.871338      1.210375
  C      -2.604872     -3.647870     -0.044492
  C      -1.897232     -2.467611     -0.211526
  C      -1.757182     -1.568543      0.852395
  C      -2.338293     -1.859519      2.095368
  C      -1.912021     -1.089713      3.292385
  O      -1.761509     -1.624062      4.409189
  C      -1.594871      0.364460      3.076995
  O      -1.881451      1.049374      2.131293
  Br     -0.647800      1.154949      4.641966
  N      -3.103934     -2.973025      2.233671
  C      -6.088502     -6.362215      3.976494
  C      -7.052745     -7.308069      4.332842
  C      -8.398020     -6.934750      4.212965
  C      -8.745487     -5.676806      3.736482
  C      -7.732906     -4.759154      3.401752
  C      -8.105684     -3.470690      2.796333
  O      -9.281370     -3.110275      2.636836
  C      -6.956751     -2.653805      2.371872
  O      -5.756917     -2.887583      2.611203
  Br     -7.378490     -1.017267      1.455680
  N      -6.436634     -5.102022      3.574946
  C      -2.878602     -4.900081      5.630293
  C      -2.057147     -5.245645      6.727515
  C      -2.649836     -5.335551      7.979882
  C      -4.015497     -5.071030      8.138831
  C      -4.764963     -4.691686      7.022928
  C      -6.179189     -4.268392      7.143479
  O      -6.849426     -3.803231      6.228002
  C      -6.796821     -4.465822      8.461642
  O      -1.612363     -1.692908      7.428394
  Br     -4.645537     -1.401553      7.913496
  N      -4.207501     -4.646540      5.800981
  H      -2.706619     -4.375549     -0.847120
  H      -1.422952     -2.247253     -1.168166
  H      -1.158230     -0.669892      0.739017
  H      -6.766249     -8.298446      4.681220
  H      -9.177859     -7.650509      4.475348
  H      -9.777335     -5.373026      3.577581
  H      -0.993846     -5.432193      6.584452
  H      -2.044807     -5.602136      8.846792
  H      -4.487543     -5.099549      9.119146
  N      -4.432113     -2.358346      4.653258
  H      -3.467586     -2.173270      4.966882
  H      -5.051448     -2.308191      5.472461
  H      -4.695228     -1.597403      4.021572
  N      -2.435119     -1.025257      6.989832
  N      -7.353611     -4.631951      9.470756
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.263491991918
  N      -3.944182     -4.907958      1.624199
  C      -3.900182     -6.188767      0.963558
  C      -2.564841     -6.938959      1.212173
  N      -2.269271     -7.237068      2.589033
  C      -3.116690     -8.151704      3.304958
  C      -3.955086     -7.486682      4.410258
  N      -4.737117     -6.389504      3.910009
  Mo     -4.463062     -4.303963      3.550569
  N      -2.605623     -4.778529      4.305992
  C      -1.347050     -5.122228      3.688549
  C      -1.179136     -6.613683      3.294529
  H      -0.514003     -4.844901      4.357529
  H      -1.239254     -4.499831      2.790929
  H      -0.999051     -7.204959      4.206767
  H      -0.247016     -6.668539      2.699533
  H      -4.613207     -8.238624      4.875584
  H      -3.276606     -7.142766      5.208966
  H      -3.793983     -8.633148      2.583917
  H      -2.522188     -8.957797      3.779695
  H      -4.029813     -6.067449     -0.127428
  H      -4.743252     -6.794046      1.321301
  H      -1.738947     -6.334318      0.806905
  H      -2.607173     -7.868779      0.609088
  C      -3.192443     -3.871169      1.208138
  C      -2.577536     -3.647380     -0.042274
  C      -1.872807     -2.464282     -0.204748
  C      -1.743570     -1.563714      0.858654
  C      -2.332656     -1.856182      2.097906
  C      -1.922347     -1.083923      3.298716
  O      -1.788047     -1.618783      4.418675
  C      -1.593853      0.365413      3.083925
  O      -1.867708      1.051396      2.134476
  Br     -0.660908      1.156359      4.657474
  N      -3.096215     -2.971506      2.230449
  C      -6.087768     -6.361192      3.989071
  C      -7.050742     -7.297315      4.370702
  C      -8.396247     -6.915569      4.272757
  C      -8.743071     -5.658382      3.793999
  C      -7.730438     -4.748965      3.435307
  C      -8.108827     -3.461483      2.831778
  O      -9.284590     -3.089736      2.701725
  C      -6.963196     -2.659754      2.364982
  O      -5.761032     -2.904825      2.575900
  Br     -7.394339     -1.031336      1.438106
  N      -6.433909     -5.098899      3.589391
  C      -2.884283     -4.903610      5.618308
  C      -2.067704     -5.250144      6.718565
  C      -2.664431     -5.340995      7.968955
  C      -4.030790     -5.077591      8.121533
  C      -4.776626     -4.696268      7.003396
  C      -6.188676     -4.270256      7.124621
  O      -6.851695     -3.777396      6.217911
  C      -6.814695     -4.495641      8.433866
  O      -1.614883     -1.682401      7.408005
  Br     -4.632958     -1.386730      7.895639
  N      -4.214471     -4.648688      5.783136
  H      -2.670335     -4.375966     -0.845100
  H      -1.392502     -2.243535     -1.158076
  H      -1.147948     -0.662640      0.748781
  H      -6.763146     -8.286634      4.720778
  H      -9.175927     -7.624230      4.553456
  H      -9.774788     -5.347202      3.650295
  H      -1.004163     -5.438486      6.579720
  H      -2.063040     -5.608189      8.837971
  H      -4.507833     -5.105546      9.099308
  N      -4.459207     -2.361315      4.632929
  H      -3.496298     -2.176409      4.952335
  H      -5.086463     -2.319880      5.445844
  H      -4.719812     -1.597035      4.004246
  N      -2.435933     -1.006460      6.979396
  N      -7.378946     -4.681362      9.435492
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.263804213528
  N      -3.926157     -4.908982      1.621514
  C      -3.888362     -6.187029      0.955293
  C      -2.558269     -6.946549      1.207886
  N      -2.274271     -7.242828      2.587436
  C      -3.124406     -8.159450      3.297433
  C      -3.960609     -7.495096      4.405428
  N      -4.738783     -6.395124      3.905153
  Mo     -4.465033     -4.312233      3.543394
  N      -2.604827     -4.789076      4.294184
  C      -1.344832     -5.134675      3.679446
  C      -1.180354     -6.627403      3.293780
  H      -0.514343     -4.851001      4.348819
  H      -1.237084     -4.516998      2.778595
  H      -1.005689     -7.217174      4.208011
  H      -0.247038     -6.691072      2.701589
  H      -4.620865     -8.243988      4.872470
  H      -3.279165     -7.153391      5.202815
  H      -3.804592     -8.632717      2.573753
  H      -2.535152     -8.972362      3.766946
  H      -4.013265     -6.061217     -0.135860
  H      -4.736176     -6.788958      1.307654
  H      -1.727594     -6.345948      0.806618
  H      -2.602445     -7.875704      0.604176
  C      -3.172852     -3.871260      1.209091
  C      -2.549302     -3.647904     -0.037982
  C      -1.848715     -2.461472     -0.197711
  C      -1.729225     -1.557171      0.863039
  C      -2.323576     -1.851430      2.100289
  C      -1.930020     -1.078369      3.307034
  O      -1.819756     -1.616880      4.429492
  C      -1.596552      0.367069      3.098896
  O      -1.856324      1.057865      2.148095
  Br     -0.701409      1.163065      4.693784
  N      -3.083256     -2.968668      2.228597
  C      -6.088693     -6.359868      3.996491
  C      -7.052137     -7.287555      4.393706
  C      -8.397065     -6.895818      4.312488
  C      -8.740897     -5.639137      3.832896
  C      -7.726676     -4.737258      3.456648
  C      -8.107890     -3.451970      2.853758
  O      -9.282403     -3.073148      2.738208
  C      -6.964374     -2.665781      2.349572
  O      -5.761954     -2.922123      2.537594
  Br     -7.403281     -1.051930      1.402758
  N      -6.430318     -5.093641      3.600078
  C      -2.882075     -4.908695      5.606041
  C      -2.065138     -5.252308      6.705842
  C      -2.658346     -5.340775      7.958363
  C      -4.024374     -5.078580      8.110786
  C      -4.773168     -4.697676      6.992815
  C      -6.183846     -4.276537      7.123508
  O      -6.850319     -3.761838      6.231416
  C      -6.809906     -4.535354      8.427275
  O      -1.631878     -1.643745      7.413916
  Br     -4.635866     -1.348511      7.866458
  N      -4.213511     -4.650807      5.770037
  H      -2.631598     -4.378831     -0.840188
  H      -1.363382     -2.241459     -1.148664
  H      -1.139029     -0.652691      0.754420
  H      -6.766361     -8.278234      4.740689
  H      -9.177935     -7.597883      4.605779
  H      -9.771665     -5.319866      3.699483
  H      -1.002055     -5.442478      6.565914
  H      -2.056222     -5.605283      8.827442
  H      -4.501774     -5.105682      9.088613
  N      -4.492712     -2.360029      4.611668
  H      -3.533530     -2.174416      4.941755
  H      -5.135308     -2.331990      5.413080
  H      -4.750779     -1.589798      3.989337
  N      -2.442218     -0.956973      6.981952
  N      -7.377558     -4.747235      9.421938
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.264130770824
  N      -3.911701     -4.910392      1.615495
  C      -3.873701     -6.186140      0.945347
  C      -2.545912     -6.948714      1.201310
  N      -2.269200     -7.246020      2.581979
  C      -3.121292     -8.164850      3.286446
  C      -3.960594     -7.503431      4.393884
  N      -4.739260     -6.403659      3.892409
  Mo     -4.467680     -4.319474      3.532651
  N      -2.605335     -4.795260      4.285379
  C      -1.342405     -5.139998      3.675755
  C      -1.176454     -6.632746      3.292170
  H      -0.515495     -4.853711      4.348403
  H      -1.231865     -4.523262      2.774534
  H      -1.005498     -7.222552      4.207067
  H      -0.241168     -6.698042      2.703193
  H      -4.620676     -8.253034      4.859617
  H      -3.280327     -7.161416      5.192483
  H      -3.799948     -8.635345      2.559496
  H      -2.533988     -8.979825      3.754894
  H      -3.994806     -6.057160     -0.145902
  H      -4.723478     -6.787810      1.293399
  H      -1.712650     -6.348967      0.804216
  H      -2.588999     -7.876936      0.596191
  C      -3.156464     -3.871457      1.207905
  C      -2.524786     -3.648191     -0.034876
  C      -1.825609     -2.459805     -0.190618
  C      -1.714786     -1.554607      0.869653
  C      -2.316870     -1.849691      2.103738
  C      -1.937927     -1.074710      3.314523
  O      -1.846873     -1.612763      4.440114
  C      -1.602432      0.368805      3.109673
  O      -1.849443      1.060300      2.155629
  Br     -0.725713      1.167383      4.714972
  N      -3.074575     -2.968197      2.226412
  C      -6.088440     -6.359571      4.005720
  C      -7.050099     -7.279241      4.423734
  C      -8.394134     -6.879127      4.363478
  C      -8.737536     -5.621854      3.884794
  C      -7.724152     -4.726700      3.488891
  C      -8.107941     -3.440734      2.889877
  O      -9.280602     -3.050203      2.799534
  C      -6.968681     -2.671550      2.345058
  O      -5.765311     -2.941395      2.502373
  Br     -7.416848     -1.065368      1.390387
  N      -6.427813     -5.091316      3.613841
  C      -2.886217     -4.912938      5.595221
  C      -2.073126     -5.256146      6.697947
  C      -2.669887     -5.344705      7.948732
  C      -4.036555     -5.082815      8.096187
  C      -4.782327     -4.701355      6.975822
  C      -6.190708     -4.276577      7.106907
  O      -6.850963     -3.739334      6.223133
  C      -6.824055     -4.554256      8.403288
  O      -1.631703     -1.633607      7.390250
  Br     -4.623869     -1.332207      7.844800
  N      -4.218689     -4.653251      5.754279
  H      -2.598809     -4.380286     -0.837037
  H      -1.334337     -2.240020     -1.138630
  H      -1.127119     -0.648341      0.764000
  H      -6.764395     -8.270692      4.768637
  H      -9.174395     -7.575246      4.672056
  H      -9.768191     -5.296044      3.765966
  H      -1.009523     -5.445932      6.561272
  H      -2.070496     -5.607890      8.820026
  H      -4.517200     -5.108851      9.072415
  N      -4.521321     -2.363233      4.592855
  H      -3.564921     -2.173538      4.929268
  H      -5.171367     -2.346980      5.388508
  H      -4.780281     -1.590309      3.974495
  N      -2.438056     -0.938005      6.966146
  N      -7.398558     -4.778738      9.391258
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.264328789943
  N      -3.910355     -4.909374      1.625521
  C      -3.879678     -6.179042      0.950039
  C      -2.555407     -6.949042      1.199265
  N      -2.274478     -7.258242      2.576286
  C      -3.132548     -8.175173      3.277344
  C      -3.974982     -7.514997      4.382415
  N      -4.746871     -6.407388      3.876579
  Mo     -4.463092     -4.327323      3.541358
  N      -2.597330     -4.799945      4.286030
  C      -1.336306     -5.150989      3.675642
  C      -1.182720     -6.647120      3.288595
  H      -0.505796     -4.876451      4.348430
  H      -1.219011     -4.532364      2.776118
  H      -1.016755     -7.237594      4.203969
  H      -0.246678     -6.716040      2.700135
  H      -4.638588     -8.261234      4.846063
  H      -3.296527     -7.174738      5.184226
  H      -3.804986     -8.645757      2.544144
  H      -2.545146     -8.990155      3.746968
  H      -4.009125     -6.047039     -0.139055
  H      -4.728546     -6.780924      1.299398
  H      -1.719875     -6.349806      0.805990
  H      -2.601628     -7.874294      0.590124
  C      -3.150307     -3.872102      1.213721
  C      -2.520433     -3.652037     -0.027319
  C      -1.813795     -2.466577     -0.184129
  C      -1.696627     -1.563869      0.877104
  C      -2.301910     -1.854835      2.113888
  C      -1.924375     -1.078363      3.330179
  O      -1.864174     -1.607418      4.462122
  C      -1.640952      0.379778      3.135572
  O      -1.880524      1.068281      2.180167
  Br     -0.793778      1.194167      4.757898
  N      -3.059106     -2.970926      2.233046
  C      -6.092020     -6.362018      3.992228
  C      -7.056309     -7.289555      4.394010
  C      -8.398044     -6.892160      4.335573
  C      -8.744412     -5.629854      3.872166
  C      -7.734362     -4.725784      3.491134
  C      -8.109698     -3.436617      2.900732
  O      -9.279774     -3.047965      2.793900
  C      -6.965747     -2.679338      2.345899
  O      -5.760059     -2.952806      2.481249
  Br     -7.417818     -1.079932      1.390808
  N      -6.433138     -5.092899      3.615414
  C      -2.872938     -4.918058      5.595563
  C      -2.053327     -5.254346      6.697707
  C      -2.646705     -5.337028      7.950181
  C      -4.013442     -5.070885      8.108167
  C      -4.762990     -4.696582      6.986557
  C      -6.169873     -4.264420      7.114977
  O      -6.830939     -3.740196      6.224763
  C      -6.802437     -4.503836      8.422473
  O      -1.624652     -1.615330      7.376376
  Br     -4.622608     -1.307363      7.826998
  N      -4.203428     -4.653238      5.761929
  H      -2.593884     -4.386310     -0.829687
  H      -1.319767     -2.250922     -1.133403
  H      -1.105926     -0.659966      0.770176
  H      -6.776867     -8.290928      4.718096
  H      -9.177629     -7.595165      4.633646
  H      -9.779491     -5.311181      3.753586
  H      -0.989241     -5.436693      6.553585
  H      -2.041468     -5.590789      8.821263
  H      -4.481558     -5.096726      9.091550
  N      -4.540160     -2.360423      4.594738
  H      -3.594471     -2.148487      4.947965
  H      -5.200784     -2.362608      5.385899
  H      -4.805751     -1.589291      3.978782
  N      -2.414381     -0.909290      6.945262
  N      -7.378024     -4.702115      9.414936
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.264915977583
  N      -3.895348     -4.911776      1.615265
  C      -3.861671     -6.181374      0.937332
  C      -2.538429     -6.951995      1.191725
  N      -2.265575     -7.259239      2.570919
  C      -3.123550     -8.178441      3.268213
  C      -3.968440     -7.520375      4.372711
  N      -4.743948     -6.417042      3.866117
  Mo     -4.467599     -4.333425      3.526124
  N      -2.600123     -4.805200      4.275852
  C      -1.335814     -5.154162      3.670876
  C      -1.175467     -6.648863      3.286915
  H      -0.510240     -4.873123      4.347037
  H      -1.217761     -4.537235      2.770413
  H      -1.011798     -7.238844      4.202985
  H      -0.237491     -6.717566      2.701969
  H      -4.630426     -8.268718      4.835980
  H      -3.291266     -7.177729      5.174451
  H      -3.795976     -8.647669      2.534434
  H      -2.537747     -8.994314      3.737655
  H      -3.984739     -6.047106     -0.152673
  H      -4.712762     -6.783118      1.281931
  H      -1.701018     -6.353458      0.801472
  H      -2.582618     -7.876972      0.581993
  C      -3.135656     -3.872231      1.209365
  C      -2.497909     -3.650864     -0.028364
  C      -1.795427     -2.462197     -0.180916
  C      -1.689400     -1.557912      0.879379
  C      -2.301216     -1.851847      2.111670
  C      -1.938052     -1.075657      3.329839
  O      -1.886362     -1.607859      4.461565
  C      -1.628998      0.374662      3.133838
  O      -1.857892      1.064785      2.175687
  Br     -0.786573      1.183772      4.759239
  N      -3.055639     -2.970270      2.227229
  C      -6.090000     -6.362113      4.005664
  C      -7.051723     -7.278292      4.434147
  C      -8.392836     -6.870088      4.397324
  C      -8.736463     -5.607436      3.931577
  C      -7.725632     -4.713682      3.526686
  C      -8.104738     -3.422615      2.939490
  O      -9.272607     -3.016832      2.870834
  C      -6.968588     -2.680986      2.343498
  O      -5.764768     -2.972515      2.448622
  Br     -7.427601     -1.084310      1.383611
  N      -6.427401     -5.090404      3.631298
  C      -2.881555     -4.920327      5.583617
  C      -2.068369     -5.257903      6.689455
  C      -2.666515     -5.340890      7.939356
  C      -4.033859     -5.076661      8.087819
  C      -4.778611     -4.699619      6.964560
  C      -6.183112     -4.265078      7.095828
  O      -6.837491     -3.713184      6.216548
  C      -6.822576     -4.538205      8.391667
  O      -1.640118     -1.607213      7.375281
  Br     -4.627095     -1.300749      7.817755
  N      -4.213624     -4.654733      5.741995
  H      -2.562752     -4.385561     -0.830164
  H      -1.296678     -2.245109     -1.126546
  H      -1.102534     -0.650986      0.775818
  H      -6.771089     -8.277441      4.762319
  H      -9.172293     -7.564255      4.713941
  H      -9.769090     -5.278627      3.828712
  H      -1.003930     -5.442386      6.551438
  H      -2.066303     -5.596342      8.812920
  H      -4.510549     -5.102786      9.066194
  N      -4.567802     -2.367263      4.573133
  H      -3.623154     -2.157697      4.930592
  H      -5.233436     -2.378661      5.357693
  H      -4.831920     -1.592350      3.960419
  N      -2.431808     -0.895507      6.955792
  N      -7.404980     -4.757869      9.375912
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.265446939791
  N      -3.880986     -4.912943      1.608054
  C      -3.846492     -6.181646      0.926858
  C      -2.526163     -6.955823      1.185777
  N      -2.259938     -7.262992      2.566359
  C      -3.120160     -8.182270      3.260713
  C      -3.968299     -7.525986      4.363798
  N      -4.746265     -6.425557      3.855646
  Mo     -4.470997     -4.339785      3.511992
  N      -2.601350     -4.809398      4.266804
  C      -1.335173     -5.158622      3.666443
  C      -1.171677     -6.653074      3.285647
  H      -0.512517     -4.874813      4.344995
  H      -1.214970     -4.543693      2.764942
  H      -1.011228     -7.242017      4.202909
  H      -0.231932     -6.722370      2.703948
  H      -4.629288     -8.276543      4.825351
  H      -3.293494     -7.181261      5.166526
  H      -3.791330     -8.650603      2.525384
  H      -2.536338     -8.998654      3.731307
  H      -3.963737     -6.044214     -0.163641
  H      -4.700561     -6.782079      1.266695
  H      -1.685391     -6.360184      0.798343
  H      -2.571035     -7.880606      0.575880
  C      -3.119583     -3.871731      1.207650
  C      -2.472886     -3.650033     -0.025213
  C      -1.772580     -2.458682     -0.172900
  C      -1.678817     -1.553268      0.886668
  C      -2.299631     -1.848815      2.114190
  C      -1.955264     -1.069031      3.333822
  O      -1.917549     -1.599404      4.467568
  C      -1.626673      0.374987      3.134488
  O      -1.842544      1.064269      2.172103
  Br     -0.795553      1.184087      4.765476
  N      -3.050789     -2.969646      2.224706
  C      -6.090952     -6.361214      4.014856
  C      -7.050472     -7.267632      4.466485
  C      -8.390130     -6.850779      4.446167
  C      -8.731515     -5.588108      3.976822
  C      -7.720693     -4.703263      3.552892
  C      -8.100303     -3.410176      2.969081
  O      -9.264062     -2.988163      2.931399
  C      -6.970732     -2.685970      2.336032
  O      -5.769193     -2.994072      2.411133
  Br     -7.436347     -1.092848      1.370563
  N      -6.424892     -5.088439      3.642774
  C      -2.886124     -4.921244      5.573124
  C      -2.075749     -5.260349      6.680716
  C      -2.676117     -5.344964      7.928848
  C      -4.043933     -5.083023      8.072655
  C      -4.786366     -4.703261      6.949361
  C      -6.188680     -4.266324      7.086039
  O      -6.838944     -3.691094      6.217969
  C      -6.830847     -4.564530      8.373575
  O      -1.649036     -1.600409      7.362155
  Br     -4.623963     -1.291800      7.806856
  N      -4.218563     -4.654392      5.727715
  H      -2.528733     -4.385267     -0.826606
  H      -1.267777     -2.240981     -1.114555
  H      -1.095631     -0.643620      0.786713
  H      -6.769685     -8.264914      4.799094
  H      -9.169416     -7.537186      4.778384
  H      -9.762433     -5.252202      3.886272
  H      -1.011246     -5.445802      6.545093
  H      -2.078285     -5.602085      8.803260
  H      -4.524902     -5.110704      9.048259
  N      -4.599321     -2.374007      4.552402
  H      -3.658638     -2.161112      4.918013
  H      -5.271046     -2.396947      5.330395
  H      -4.863404     -1.597446      3.941226
  N      -2.441402     -0.881622      6.956176
  N      -7.415816     -4.801688      9.352403
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.266148375558
  N      -3.868116     -4.912469      1.602691
  C      -3.835959     -6.183360      0.920547
  C      -2.521323     -6.965452      1.183641
  N      -2.257021     -7.273535      2.564839
  C      -3.122220     -8.185329      3.264025
  C      -3.972863     -7.524961      4.362634
  N      -4.753692     -6.430967      3.849387
  Mo     -4.470692     -4.342782      3.496367
  N      -2.598336     -4.810129      4.258774
  C      -1.335161     -5.166170      3.659248
  C      -1.170879     -6.661280      3.284599
  H      -0.510730     -4.883588      4.336217
  H      -1.213640     -4.555982      2.754937
  H      -1.013409     -7.246200      4.204835
  H      -0.230250     -6.731451      2.705390
  H      -4.633148     -8.278563      4.822166
  H      -3.302906     -7.174811      5.165940
  H      -3.792641     -8.657499      2.530908
  H      -2.540970     -8.998574      3.741876
  H      -3.946015     -6.043562     -0.170911
  H      -4.695538     -6.778466      1.256754
  H      -1.674801     -6.378261      0.795652
  H      -2.573811     -7.890745      0.575282
  C      -3.104990     -3.869313      1.205390
  C      -2.451674     -3.647379     -0.023247
  C      -1.753168     -2.453002     -0.166538
  C      -1.673247     -1.546517      0.891765
  C      -2.302163     -1.843833      2.113840
  C      -1.978807     -1.058368      3.329385
  O      -1.944979     -1.582884      4.464374
  C      -1.610090      0.374910      3.115914
  O      -1.816089      1.058382      2.146510
  Br     -0.776424      1.182507      4.743194
  N      -3.048510     -2.968211      2.223308
  C      -6.094811     -6.358409      4.015856
  C      -7.057248     -7.255425      4.481858
  C      -8.394825     -6.831777      4.464904
  C      -8.730546     -5.568845      3.989652
  C      -7.717292     -4.693422      3.559613
  C      -8.094231     -3.397611      2.978727
  O      -9.252502     -2.956404      2.973660
  C      -6.969540     -2.689692      2.321880
  O      -5.770451     -3.012801      2.370352
  Br     -7.436445     -1.092540      1.353491
  N      -6.425116     -5.083816      3.646008
  C      -2.882130     -4.915557      5.566263
  C      -2.068361     -5.257104      6.671483
  C      -2.664569     -5.343706      7.919963
  C      -4.032685     -5.088326      8.064966
  C      -4.777351     -4.704032      6.947287
  C      -6.180597     -4.274288      7.098532
  O      -6.839541     -3.695944      6.237609
  C      -6.810671     -4.596133      8.382225
  O      -1.687703     -1.581787      7.399787
  Br     -4.667113     -1.295111      7.824693
  N      -4.212800     -4.648380      5.724035
  H      -2.500378     -4.381991     -0.823694
  H      -1.244249     -2.234016     -1.103939
  H      -1.094525     -0.633438      0.794462
  H      -6.778101     -8.248715      4.824644
  H      -9.176444     -7.510436      4.804335
  H      -9.758328     -5.227954      3.903293
  H      -1.004832     -5.444311      6.532771
  H      -2.065017     -5.606254      8.791035
  H      -4.515222     -5.126638      9.038775
  N      -4.634890     -2.383132      4.532192
  H      -3.704446     -2.159936      4.914701
  H      -5.314344     -2.420524      5.300519
  H      -4.899361     -1.609192      3.915974
  N      -2.489998     -0.861752      7.012973
  N      -7.385611     -4.852791      9.362453
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.266897333722
  N      -3.855366     -4.913564      1.599309
  C      -3.824658     -6.182517      0.913087
  C      -2.514514     -6.970853      1.178997
  N      -2.254249     -7.281569      2.560236
  C      -3.123116     -8.191735      3.257174
  C      -3.976850     -7.532709      4.354122
  N      -4.759430     -6.439743      3.838869
  Mo     -4.472538     -4.350663      3.484757
  N      -2.597094     -4.814576      4.249982
  C      -1.333562     -5.172902      3.653322
  C      -1.169817     -6.669171      3.282352
  H      -0.509502     -4.890375      4.330768
  H      -1.209628     -4.565452      2.747395
  H      -1.015742     -7.252390      4.204202
  H      -0.227799     -6.740822      2.705532
  H      -4.636173     -8.288338      4.811409
  H      -3.309453     -7.180815      5.158792
  H      -3.791591     -8.663194      2.521769
  H      -2.543583     -9.005240      3.736512
  H      -3.930164     -6.038629     -0.178246
  H      -4.687597     -6.775172      1.244928
  H      -1.663763     -6.388159      0.793484
  H      -2.570568     -7.895526      0.570207
  C      -3.089371     -3.868646      1.206365
  C      -2.427511     -3.646933     -0.016271
  C      -1.729867     -2.450044     -0.154647
  C      -1.661242     -1.543599      0.903528
  C      -2.300031     -1.841852      2.121329
  C      -1.996683     -1.053670      3.340489
  O      -1.982793     -1.576551      4.477145
  C      -1.619270      0.377667      3.130602
  O      -1.812086      1.062816      2.159820
  Br     -0.795382      1.180721      4.766425
  N      -3.042792     -2.968257      2.224207
  C      -6.097537     -6.358520      4.020251
  C      -7.059763     -7.247994      4.502559
  C      -8.395018     -6.817354      4.497498
  C      -8.729128     -5.553703      4.020283
  C      -7.716158     -4.684821      3.577735
  C      -8.089748     -3.385470      3.001983
  O      -9.241087     -2.927819      3.021314
  C      -6.970689     -2.698465      2.310881
  O      -5.775805     -3.038739      2.328839
  Br     -7.442709     -1.104174      1.338460
  N      -6.425427     -5.082919      3.654154
  C      -2.880772     -4.915960      5.556773
  C      -2.065657     -5.257309      6.661968
  C      -2.660792     -5.344079      7.910469
  C      -4.029171     -5.089271      8.056165
  C      -4.774310     -4.704586      6.938987
  C      -6.175451     -4.270515      7.094664
  O      -6.829728     -3.675421      6.241080
  C      -6.808922     -4.605104      8.372658
  O      -1.693230     -1.567707      7.378382
  Br     -4.664338     -1.280750      7.807207
  N      -4.210556     -4.646438      5.715260
  H      -2.467645     -4.382255     -0.816708
  H      -1.214172     -2.231059     -1.088263
  H      -1.085270     -0.628678      0.809890
  H      -6.782363     -8.241168      4.847231
  H      -9.176843     -7.490298      4.847551
  H      -9.756341     -5.208504      3.943311
  H      -1.002374     -5.444562      6.521597
  H      -2.060481     -5.606536      8.781063
  H      -4.511050     -5.127879      9.029886
  N      -4.671982     -2.390474      4.512626
  H      -3.749432     -2.156573      4.907757
  H      -5.359615     -2.442177      5.273582
  H      -4.938511     -1.617533      3.896179
  N      -2.494182     -0.840960      7.003142
  N      -7.386495     -4.871803      9.348665
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.267725289390
  N      -3.848425     -4.913864      1.606480
  C      -3.824673     -6.179534      0.918519
  C      -2.523490     -6.980377      1.184491
  N      -2.259372     -7.299797      2.561682
  C      -3.137400     -8.200283      3.260433
  C      -3.993936     -7.538270      4.353109
  N      -4.774799     -6.440254      3.833123
  Mo     -4.464262     -4.353489      3.479673
  N      -2.586371     -4.815668      4.245137
  C      -1.326692     -5.182863      3.647319
  C      -1.176060     -6.684954      3.282144
  H      -0.494908     -4.909733      4.319244
  H      -1.198918     -4.580585      2.737911
  H      -1.025365     -7.264381      4.206927
  H      -0.234013     -6.761163      2.704460
  H      -4.653803     -8.295084      4.805329
  H      -3.330685     -7.186275      5.161582
  H      -3.802420     -8.672081      2.521250
  H      -2.559608     -9.013199      3.744000
  H      -3.927783     -6.031651     -0.171479
  H      -4.692529     -6.765251      1.248092
  H      -1.666227     -6.407095      0.799203
  H      -2.591942     -7.904142      0.575923
  C      -3.076182     -3.867831      1.212654
  C      -2.410409     -3.649011     -0.002706
  C      -1.710814     -2.450446     -0.139417
  C      -1.648890     -1.545239      0.919539
  C      -2.294189     -1.839974      2.138368
  C      -2.006367     -1.043676      3.362696
  O      -2.026758     -1.553964      4.504465
  C      -1.651906      0.399631      3.157994
  O      -1.830054      1.080398      2.183771
  Br     -0.833733      1.204053      4.799416
  N      -3.033977     -2.967895      2.234981
  C      -6.104523     -6.352914      4.010943
  C      -7.076489     -7.242184      4.488781
  C      -8.407146     -6.813634      4.479149
  C      -8.743924     -5.550425      4.001311
  C      -7.732267     -4.679357      3.565751
  C      -8.098602     -3.379094      2.993330
  O      -9.245726     -2.917618      3.007887
  C      -6.977208     -2.714944      2.288444
  O      -5.782329     -3.058320      2.285732
  Br     -7.453849     -1.122887      1.315381
  N      -6.436540     -5.075894      3.647297
  C      -2.860483     -4.912564      5.553341
  C      -2.032966     -5.253558      6.652303
  C      -2.618559     -5.340847      7.906023
  C      -3.987444     -5.083574      8.068607
  C      -4.739815     -4.701519      6.952971
  C      -6.145980     -4.273274      7.104384
  O      -6.800312     -3.695078      6.239881
  C      -6.783187     -4.585976      8.387726
  O      -1.685888     -1.561104      7.365336
  Br     -4.664352     -1.269030      7.798288
  N      -4.185760     -4.639863      5.726044
  H      -2.447793     -4.385877     -0.804587
  H      -1.189818     -2.233191     -1.072464
  H      -1.073777     -0.630521      0.826223
  H      -6.805982     -8.239326      4.832076
  H      -9.190599     -7.488868      4.825170
  H      -9.776040     -5.212781      3.922787
  H      -0.971330     -5.440746      6.498397
  H      -2.008987     -5.603143      8.771275
  H      -4.455808     -5.124251      9.050629
  N      -4.705226     -2.391390      4.502276
  H      -3.801140     -2.127051      4.921130
  H      -5.407652     -2.455368      5.256282
  H      -4.975382     -1.630063      3.875480
  N      -2.478113     -0.825511      6.996498
  N      -7.358578     -4.844345      9.366640
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.268566975870
  N      -3.834888     -4.915241      1.602634
  C      -3.813765     -6.179415      0.909768
  C      -2.517224     -6.987812      1.178396
  N      -2.258217     -7.309312      2.556654
  C      -3.139378     -8.208179      3.254072
  C      -3.996213     -7.546227      4.346701
  N      -4.777518     -6.449951      3.825614
  Mo     -4.466583     -4.362703      3.468648
  N      -2.585168     -4.822201      4.234191
  C      -1.325967     -5.193394      3.637894
  C      -1.175136     -6.695995      3.279006
  H      -0.495141     -4.917073      4.309579
  H      -1.197434     -4.595525      2.725754
  H      -1.028129     -7.272818      4.205939
  H      -0.231865     -6.775906      2.704353
  H      -4.656149     -8.303289      4.798930
  H      -3.333538     -7.192767      5.154574
  H      -3.804698     -8.678534      2.514525
  H      -2.564387     -9.022239      3.738165
  H      -3.911897     -6.027368     -0.180534
  H      -4.685623     -6.762306      1.234568
  H      -1.655762     -6.419466      0.795204
  H      -2.589641     -7.910416      0.568684
  C      -3.061911     -3.866705      1.213535
  C      -2.388435     -3.645022      0.002764
  C      -1.691532     -2.442870     -0.127666
  C      -1.639885     -1.539228      0.932019
  C      -2.293930     -1.839016      2.144980
  C      -2.024324     -1.048362      3.374116
  O      -2.058879     -1.566549      4.512527
  C      -1.656156      0.390505      3.178973
  O      -1.824883      1.078490      2.207497
  Br     -0.852073      1.183837      4.832990
  N      -3.029209     -2.968791      2.234942
  C      -6.106133     -6.354917      4.015846
  C      -7.077850     -7.235626      4.507609
  C      -8.407048     -6.797684      4.508585
  C      -8.738698     -5.532592      4.029443
  C      -7.724567     -4.670160      3.582621
  C      -8.086218     -3.364898      3.015189
  O      -9.225543     -2.884691      3.055104
  C      -6.971947     -2.720607      2.275764
  O      -5.785351     -3.086421      2.244490
  Br     -7.450642     -1.131091      1.295877
  N      -6.432803     -5.076176      3.656377
  C      -2.858473     -4.912918      5.542623
  C      -2.029712     -5.251349      6.641249
  C      -2.612076     -5.335865      7.895573
  C      -3.980030     -5.079434      8.057900
  C      -4.734725     -4.698382      6.944395
  C      -6.136820     -4.266051      7.107613
  O      -6.793800     -3.673555      6.254122
  C      -6.767766     -4.593680      8.388851
  O      -1.711832     -1.533155      7.354804
  Br     -4.685800     -1.251852      7.771961
  N      -4.183281     -4.636459      5.715694
  H      -2.416139     -4.381252     -0.799255
  H      -1.165038     -2.223622     -1.056084
  H      -1.067994     -0.621872      0.844329
  H      -6.809447     -8.232350      4.851801
  H      -9.191784     -7.465688      4.863697
  H      -9.767761     -5.186980      3.958359
  H      -0.968450     -5.438883      6.486327
  H      -2.001557     -5.596220      8.760238
  H      -4.447952     -5.119098      9.038539
  N      -4.747592     -2.400453      4.478866
  H      -3.851864     -2.127727      4.909777
  H      -5.458034     -2.481845      5.221172
  H      -5.021200     -1.638211      3.853668
  N      -2.504632     -0.793799      6.993052
  N      -7.340439     -4.862624      9.366857
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.269338760190
  N      -3.821120     -4.916783      1.600079
  C      -3.801922     -6.178975      0.902836
  C      -2.509973     -6.994171      1.173542
  N      -2.255210     -7.318995      2.551853
  C      -3.140419     -8.215797      3.247054
  C      -3.998491     -7.553916      4.338648
  N      -4.780614     -6.458546      3.817026
  Mo     -4.467012     -4.370315      3.457912
  N      -2.583039     -4.828046      4.225450
  C      -1.324023     -5.202816      3.631364
  C      -1.173506     -6.706146      3.277198
  H      -0.493947     -4.924828      4.303273
  H      -1.193497     -4.608363      2.717235
  H      -1.030510     -7.281027      4.205909
  H      -0.228520     -6.788769      2.705861
  H      -4.658303     -8.311711      4.790002
  H      -3.336803     -7.199544      5.146880
  H      -3.805145     -8.684701      2.506137
  H      -2.568139     -9.030995      3.732187
  H      -3.895024     -6.022612     -0.187415
  H      -4.677418     -6.759169      1.222888
  H      -1.644566     -6.430325      0.792598
  H      -2.586497     -7.915399      0.562380
  C      -3.046795     -3.866408      1.215682
  C      -2.365725     -3.644452      0.009915
  C      -1.670720     -2.439810     -0.116152
  C      -1.630285     -1.535727      0.942438
  C      -2.293457     -1.836782      2.150717
  C      -2.044018     -1.041941      3.379947
  O      -2.096863     -1.556614      4.519818
  C      -1.670103      0.394060      3.183859
  O      -1.830558      1.080297      2.209333
  Br     -0.876530      1.191140      4.841354
  N      -3.024111     -2.969441      2.236140
  C      -6.107680     -6.353954      4.022009
  C      -7.079493     -7.225902      4.527989
  C      -8.406090     -6.777874      4.541066
  C      -8.733160     -5.510588      4.061148
  C      -7.716955     -4.656898      3.602349
  C      -8.071795     -3.346531      3.038666
  O      -9.201496     -2.846635      3.103363
  C      -6.965406     -2.724900      2.263273
  O      -5.788443     -3.114369      2.202520
  Br     -7.445903     -1.137571      1.277633
  N      -6.429073     -5.073501      3.666486
  C      -2.856422     -4.913507      5.533398
  C      -2.027390     -5.251573      6.632083
  C      -2.608765     -5.335614      7.886400
  C      -3.976584     -5.079928      8.047729
  C      -4.731799     -4.698158      6.935170
  C      -6.133268     -4.268368      7.104488
  O      -6.793995     -3.669738      6.257575
  C      -6.760160     -4.605997      8.384305
  O      -1.728595     -1.525772      7.356937
  Br     -4.697309     -1.244389      7.756222
  N      -4.180795     -4.633496      5.706053
  H      -2.385004     -4.381375     -0.791326
  H      -1.138304     -2.220172     -1.040745
  H      -1.062245     -0.615772      0.857974
  H      -6.813941     -8.223283      4.872049
  H      -9.192090     -7.438753      4.905914
  H      -9.759811     -5.157148      3.999060
  H      -0.966374     -5.440005      6.476784
  H      -1.998256     -5.595923      8.750967
  H      -4.446013     -5.120374      9.027024
  N      -4.786114     -2.409626      4.457447
  H      -3.899385     -2.127099      4.900295
  H      -5.504137     -2.506674      5.190149
  H      -5.062811     -1.648279      3.832160
  N      -2.518565     -0.780105      7.002557
  N      -7.330044     -4.882557      9.361912
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.269981091231
  N      -3.803838     -4.919117      1.596521
  C      -3.789425     -6.179907      0.895319
  C      -2.504523     -7.006670      1.169601
  N      -2.255694     -7.335265      2.548801
  C      -3.148327     -8.225214      3.244653
  C      -4.001822     -7.557410      4.336316
  N      -4.778929     -6.461715      3.816552
  Mo     -4.459920     -4.373452      3.446345
  N      -2.576378     -4.837907      4.214271
  C      -1.319524     -5.222594      3.621468
  C      -1.173218     -6.726255      3.277588
  H      -0.490473     -4.939654      4.292406
  H      -1.186467     -4.634546      2.703803
  H      -1.037536     -7.297540      4.209481
  H      -0.225868     -6.818674      2.712362
  H      -4.666162     -8.311215      4.789656
  H      -3.337356     -7.205408      5.143076
  H      -3.817167     -8.690428      2.505675
  H      -2.583269     -9.044450      3.730822
  H      -3.873627     -6.019632     -0.195786
  H      -4.671519     -6.754715      1.208429
  H      -1.633928     -6.450276      0.789417
  H      -2.589251     -7.925500      0.555741
  C      -3.033255     -3.865603      1.218766
  C      -2.346514     -3.637533      0.015633
  C      -1.655955     -2.429925     -0.103279
  C      -1.625693     -1.527821      0.955735
  C      -2.296367     -1.834211      2.156990
  C      -2.060079     -1.039435      3.381249
  O      -2.123652     -1.552527      4.521593
  C      -1.683207      0.390276      3.176673
  O      -1.846457      1.067736      2.194327
  Br     -0.905762      1.207679      4.827900
  N      -3.022262     -2.971008      2.239669
  C      -6.107257     -6.344547      4.031563
  C      -7.080143     -7.205693      4.547504
  C      -8.403784     -6.744808      4.571795
  C      -8.721386     -5.476092      4.089228
  C      -7.699138     -4.635331      3.618404
  C      -8.050847     -3.325304      3.046830
  O      -9.173285     -2.810150      3.130318
  C      -6.953715     -2.722830      2.234901
  O      -5.787613     -3.134713      2.154630
  Br     -7.441035     -1.144912      1.229673
  N      -6.417807     -5.061013      3.674909
  C      -2.848673     -4.915005      5.522586
  C      -2.020230     -5.252538      6.619145
  C      -2.598962     -5.334686      7.874574
  C      -3.966018     -5.082919      8.033943
  C      -4.724021     -4.696682      6.925625
  C      -6.128265     -4.287365      7.110308
  O      -6.818490     -3.706696      6.273962
  C      -6.727460     -4.635921      8.399316
  O      -1.769330     -1.489927      7.406980
  Br     -4.747829     -1.245771      7.756271
  N      -4.173647     -4.626678      5.695279
  H      -2.358784     -4.371848     -0.785867
  H      -1.119884     -2.205585     -1.023090
  H      -1.061805     -0.603886      0.877953
  H      -6.817478     -8.204071      4.888262
  H      -9.192244     -7.396413      4.945161
  H      -9.741693     -5.109818      4.031211
  H      -0.960010     -5.445476      6.465115
  H      -1.988859     -5.596816      8.738221
  H      -4.438304     -5.131911      9.011499
  N      -4.823233     -2.417089      4.429120
  H      -3.946348     -2.123093      4.882535
  H      -5.549039     -2.528605      5.147221
  H      -5.105615     -1.658986      3.799999
  N      -2.565338     -0.743701      7.063620
  N      -7.275547     -4.923239      9.386557
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.270839932717
  N      -3.792061     -4.922150      1.596864
  C      -3.780099     -6.179511      0.891205
  C      -2.500847     -7.013274      1.167470
  N      -2.255391     -7.345330      2.545480
  C      -3.152116     -8.233779      3.237894
  C      -4.008442     -7.568010      4.328245
  N      -4.786615     -6.470455      3.806998
  Mo     -4.459118     -4.382275      3.437476
  N      -2.572545     -4.843095      4.206729
  C      -1.316134     -5.230097      3.615330
  C      -1.174158     -6.736358      3.275711
  H      -0.485177     -4.948187      4.284465
  H      -1.181750     -4.645584      2.695276
  H      -1.042478     -7.305760      4.209307
  H      -0.225656     -6.831565      2.712074
  H      -4.671760     -8.324201      4.777972
  H      -3.346277     -7.215923      5.137392
  H      -3.818687     -8.696614      2.494887
  H      -2.588538     -9.054623      3.723869
  H      -3.860309     -6.014447     -0.198878
  H      -4.665351     -6.751307      1.199789
  H      -1.625955     -6.461620      0.790211
  H      -2.589798     -7.931247      0.553151
  C      -3.020008     -3.865275      1.221722
  C      -2.327235     -3.637342      0.025019
  C      -1.638594     -2.426879     -0.090188
  C      -1.619189     -1.524404      0.968567
  C      -2.297216     -1.830656      2.167928
  C      -2.079574     -1.031470      3.397208
  O      -2.169071     -1.539851      4.537992
  C      -1.698467      0.400600      3.199622
  O      -1.845701      1.080426      2.217407
  Br     -0.929785      1.210033      4.860589
  N      -3.018012     -2.970733      2.244209
  C      -6.108569     -6.345680      4.032517
  C      -7.084364     -7.200496      4.559481
  C      -8.403673     -6.733148      4.591392
  C      -8.721202     -5.463635      4.108515
  C      -7.700147     -4.626776      3.630787
  C      -8.044296     -3.313164      3.064133
  O      -9.156427     -2.783226      3.165413
  C      -6.954091     -2.735592      2.224105
  O      -5.797343     -3.168193      2.114343
  Br     -7.444429     -1.160393      1.217336
  N      -6.418629     -5.059809      3.680764
  C      -2.841653     -4.916050      5.514807
  C      -2.009521     -5.253667      6.610331
  C      -2.585209     -5.333627      7.867860
  C      -3.952520     -5.078115      8.032122
  C      -4.711550     -4.692770      6.922747
  C      -6.114993     -4.275843      7.105299
  O      -6.794875     -3.682807      6.269043
  C      -6.727304     -4.628010      8.387960
  O      -1.768505     -1.485979      7.386133
  Br     -4.739329     -1.225867      7.737515
  N      -4.164276     -4.623503      5.691231
  H      -2.331710     -4.373145     -0.776835
  H      -1.096413     -2.202234     -1.007586
  H      -1.058772     -0.598788      0.892390
  H      -6.826207     -8.200520      4.901260
  H      -9.192916     -7.380766      4.972057
  H      -9.742884     -5.095603      4.058783
  H      -0.950083     -5.447939      6.451665
  H      -1.972265     -5.594864      8.730345
  H      -4.421423     -5.124110      9.012504
  N      -4.862857     -2.428438      4.411096
  H      -3.998770     -2.119192      4.879034
  H      -5.597761     -2.555348      5.123427
  H      -5.147867     -1.673969      3.780331
  N      -2.556559     -0.728528      7.053466
  N      -7.285028     -4.919281      9.368268
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.271479780384
  N      -3.776941     -4.926322      1.595586
  C      -3.767414     -6.180654      0.885490
  C      -2.494542     -7.022626      1.165614
  N      -2.254803     -7.357393      2.543659
  C      -3.157633     -8.242256      3.233383
  C      -4.014553     -7.575676      4.322588
  N      -4.790855     -6.476041      3.801456
  Mo     -4.454281     -4.387950      3.426937
  N      -2.567420     -4.849974      4.198976
  C      -1.311592     -5.242263      3.609864
  C      -1.174678     -6.750296      3.277042
  H      -0.480055     -4.959281      4.277838
  H      -1.174732     -4.662202      2.687166
  H      -1.050144     -7.316926      4.213242
  H      -0.223854     -6.851895      2.718156
  H      -4.679400     -8.331858      4.769991
  H      -3.353171     -7.225267      5.133356
  H      -3.823821     -8.701573      2.487737
  H      -2.598453     -9.066203      3.719414
  H      -3.840868     -6.011053     -0.204289
  H      -4.657219     -6.748924      1.187549
  H      -1.614877     -6.476640      0.791028
  H      -2.588212     -7.939479      0.550320
  C      -3.007543     -3.864851      1.224908
  C      -2.309186     -3.633077      0.033319
  C      -1.625695     -2.418771     -0.076683
  C      -1.618885     -1.516827      0.982311
  C      -2.303094     -1.826047      2.177966
  C      -2.102002     -1.022741      3.407822
  O      -2.207523     -1.526320      4.549145
  C      -1.721875      0.410386      3.210348
  O      -1.867064      1.088438      2.226606
  Br     -0.956786      1.222463      4.870671
  N      -3.017261     -2.971095      2.249585
  C      -6.108273     -6.340980      4.037640
  C      -7.087237     -7.187001      4.575608
  C      -8.402146     -6.710725      4.614780
  C      -8.716308     -5.441410      4.128410
  C      -7.693924     -4.612569      3.641458
  C      -8.032995     -3.299595      3.069571
  O      -9.137010     -2.757652      3.184217
  C      -6.950510     -2.745335      2.201515
  O      -5.804319     -3.199156      2.068673
  Br     -7.444934     -1.176608      1.185428
  N      -6.414421     -5.052720      3.686489
  C      -2.834938     -4.917508      5.506798
  C      -2.001909     -5.258066      6.600899
  C      -2.575330     -5.336554      7.859662
  C      -3.941679     -5.076524      8.026334
  C      -4.701351     -4.688017      6.917700
  C      -6.105257     -4.274198      7.105224
  O      -6.791767     -3.681620      6.273975
  C      -6.712424     -4.629291      8.389849
  O      -1.770862     -1.489725      7.390615
  Br     -4.737238     -1.215095      7.732499
  N      -4.155896     -4.616797      5.685166
  H      -2.305443     -4.368598     -0.769126
  H      -1.078711     -2.190660     -0.990484
  H      -1.063671     -0.587925      0.909665
  H      -6.833663     -8.188012      4.918130
  H      -9.192845     -7.351892      5.003597
  H      -9.736543     -5.068172      4.083830
  H      -0.943762     -5.457365      6.440001
  H      -1.961609     -5.600022      8.720911
  H      -4.409487     -5.122614      9.007465
  N      -4.899730     -2.439244      4.387896
  H      -4.047048     -2.116223      4.867606
  H      -5.640938     -2.578851      5.093114
  H      -5.188410     -1.689361      3.753448
  N      -2.551841     -0.718446      7.074836
  N      -7.265674     -4.924314      9.371532
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.271879546452
  N      -3.761397     -4.935424      1.593123
  C      -3.752769     -6.185875      0.879613
  C      -2.486220     -7.033904      1.167020
  N      -2.255181     -7.367653      2.545885
  C      -3.165140     -8.249085      3.231322
  C      -4.020835     -7.581504      4.320660
  N      -4.791516     -6.474768      3.801226
  Mo     -4.440969     -4.388188      3.417846
  N      -2.559188     -4.857173      4.194403
  C      -1.302687     -5.254592      3.608886
  C      -1.176112     -6.765252      3.283343
  H      -0.469967     -4.971145      4.275289
  H      -1.162524     -4.678159      2.683838
  H      -1.063695     -7.329117      4.222728
  H      -0.221509     -6.877526      2.731906
  H      -4.688990     -8.336282      4.764463
  H      -3.358807     -7.237251      5.134477
  H      -3.831548     -8.701242      2.480976
  H      -2.611917     -9.079469      3.714335
  H      -3.818859     -6.012708     -0.209495
  H      -4.646721     -6.751599      1.173727
  H      -1.602102     -6.492207      0.796301
  H      -2.580911     -7.951252      0.552492
  C      -3.002159     -3.864739      1.225639
  C      -2.303996     -3.623326      0.037492
  C      -1.630577     -2.403618     -0.067735
  C      -1.635317     -1.503671      0.994501
  C      -2.318404     -1.818234      2.189876
  C      -2.121153     -1.012119      3.423163
  O      -2.232646     -1.510826      4.564796
  C      -1.756536      0.429916      3.229010
  O      -1.915008      1.108734      2.248935
  Br     -0.977134      1.239073      4.881843
  N      -3.023647     -2.970992      2.257896
  C      -6.101414     -6.330462      4.043851
  C      -7.087439     -7.169484      4.588933
  C      -8.396685     -6.688884      4.631316
  C      -8.712264     -5.424184      4.138986
  C      -7.691610     -4.600423      3.643749
  C      -8.035357     -3.299324      3.053597
  O      -9.139775     -2.762667      3.166108
  C      -6.959198     -2.765188      2.168491
  O      -5.814718     -3.225076      2.024421
  Br     -7.467793     -1.215337      1.134883
  N      -6.408948     -5.039621      3.687535
  C      -2.825552     -4.920908      5.501546
  C      -1.994133     -5.270974      6.594379
  C      -2.567887     -5.348353      7.854317
  C      -3.932815     -5.076185      8.024804
  C      -4.689311     -4.679143      6.914067
  C      -6.094113     -4.261844      7.097155
  O      -6.783232     -3.680313      6.261040
  C      -6.704539     -4.600645      8.387489
  O      -1.742771     -1.531661      7.403864
  Br     -4.701769     -1.208856      7.750844
  N      -4.143707     -4.606441      5.681509
  H      -2.294479     -4.357419     -0.768115
  H      -1.082267     -2.167110     -0.979886
  H      -1.086636     -0.571066      0.924769
  H      -6.839166     -8.172106      4.932527
  H      -9.187657     -7.326579      5.027686
  H      -9.734228     -5.051302      4.095806
  H      -0.938070     -5.480145      6.431646
  H      -1.954996     -5.618498      8.714495
  H      -4.398490     -5.121278      9.008704
  N      -4.918542     -2.445292      4.368565
  H      -4.074479     -2.109408      4.856552
  H      -5.665067     -2.583095      5.074160
  H      -5.206609     -1.703934      3.725228
  N      -2.504705     -0.732320      7.116977
  N      -7.259972     -4.883336      9.371252
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670635-mLia/orca E -14002.272394438713
  N      -3.747824     -4.939035      1.589348
  C      -3.739452     -6.187354      0.870850
  C      -2.476832     -7.040947      1.161604
  N      -2.251805     -7.376278      2.541802
  C      -3.165819     -8.256145      3.224824
  C      -4.021974     -7.588627      4.313645
  N      -4.792092     -6.482967      3.794998
  Mo     -4.439911     -4.395381      3.407560
  N      -2.557067     -4.863715      4.186369
  C      -1.300841     -5.264855      3.602815
  C      -1.173861     -6.775393      3.283075
  H      -0.469709     -4.978161      4.269657
  H      -1.159324     -4.692051      2.675838
  H      -1.066942     -7.336429      4.224710
  H      -0.217030     -6.891806      2.736975
  H      -4.691463     -8.343333      4.756684
  H      -3.360609     -7.244412      5.127640
  H      -3.832220     -8.706294      2.473682
  H      -2.616412     -9.088348      3.708301
  H      -3.799457     -6.010203     -0.218487
  H      -4.636866     -6.751396      1.158900
  H      -1.589344     -6.503069      0.793334
  H      -2.573720     -7.957041      0.545642
  C      -2.993206     -3.864366      1.226616
  C      -2.290211     -3.616583      0.041793
  C      -1.623395     -2.392124     -0.057908
  C      -1.637683     -1.495648      1.005600
  C      -2.324993     -1.818923      2.195211
  C      -2.138771     -1.018968      3.428389
  O      -2.262335     -1.521787      4.567157
  C      -1.763322      0.417911      3.236852
  O      -1.919085      1.098299      2.256419
  Br     -0.988558      1.223606      4.892444
  N      -3.024699     -2.974573      2.258699
  C      -6.101160     -6.329147      4.051105
  C      -7.086166     -7.158893      4.608327
  C      -8.392647     -6.666053      4.662131
  C      -8.701122     -5.398340      4.168149
  C      -7.676821     -4.585874      3.660990
  C      -8.010925     -3.279515      3.069318
  O      -9.103505     -2.721200      3.202376
  C      -6.946464     -2.769107      2.150337
  O      -5.818817     -3.257932      1.983566
  Br     -7.452520     -1.219307      1.110138
  N      -6.401343     -5.036977      3.696949
  C      -2.824546     -4.921497      5.493438
  C      -1.994515     -5.271109      6.586350
  C      -2.566932     -5.343944      7.846039
  C      -3.930766     -5.071991      8.013807
  C      -4.688140     -4.674747      6.905180
  C      -6.090572     -4.260567      7.101149
  O      -6.791785     -3.674878      6.277160
  C      -6.686730     -4.612876      8.393010
  O      -1.769277     -1.515993      7.407972
  Br     -4.727220     -1.199122      7.740375
  N      -4.142409     -4.601065      5.671781
  H      -2.272081     -4.348623     -0.763832
  H      -1.072808     -2.150367     -0.965939
  H      -1.094123     -0.559022      0.941967
  H      -6.841010     -8.161838      4.951412
  H      -9.184980     -7.295082      5.067450
  H      -9.718021     -5.015252      4.131877
  H      -0.939327     -5.484642      6.424417
  H      -1.955127     -5.614433      8.706403
  H      -4.397623     -5.117579      8.996055
  N      -4.956766     -2.458078      4.341535
  H      -4.121843     -2.113559      4.838184
  H      -5.706413     -2.612459      5.036721
  H      -5.249886     -1.717704      3.697570
  N      -2.532044     -0.709592      7.139284
  N      -7.233272     -4.905275      9.379244
