69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.803916219793
  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
  N      -2.698990     -1.555548      5.596649
  H      -2.403832     -1.674406      6.565837
  H      -2.543808     -0.645919      5.161835
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.832305953900
  N      -4.163828     -4.747489      2.001031
  C      -4.267363     -5.977084      1.259243
  C      -2.867397     -6.674993      1.250205
  N      -2.413195     -7.068406      2.547260
  C      -3.178087     -8.050180      3.255248
  C      -3.882951     -7.444025      4.490561
  N      -4.538916     -6.202829      4.138705
  Mo     -4.153911     -4.086951      3.900835
  N      -2.379813     -4.774106      4.340622
  C      -1.178505     -5.113844      3.609106
  C      -1.186292     -6.597990      3.123857
  H      -0.287878     -4.951733      4.227547
  H      -1.117499     -4.438986      2.749798
  H      -0.948660     -7.241412      3.977901
  H      -0.367433     -6.681326      2.391435
  H      -4.618981     -8.155354      4.879031
  H      -3.142324     -7.270172      5.283329
  H      -3.931054     -8.472260      2.582376
  H      -2.530451     -8.868768      3.606906
  H      -4.555485     -5.782172      0.219834
  H      -5.027053     -6.623480      1.708638
  H      -2.140917     -5.990615      0.799136
  H      -2.967760     -7.559620      0.597011
  C      -3.600565     -3.681578      1.384112
  C      -3.606270     -3.308198      0.027315
  C      -3.004771     -2.122669     -0.336263
  C      -2.349699     -1.360223      0.621074
  C      -2.331314     -1.782620      1.948783
  C      -1.425772     -1.124849      2.906178
  O      -0.915198     -1.756108      3.841910
  C      -1.126584      0.317081      2.698315
  O      -1.366086      1.044761      1.774840
  Br     -0.214768      1.061184      4.303415
  N      -3.001248     -2.918995      2.331183
  C      -5.878969     -6.088180      4.182206
  C      -6.920298     -7.007244      4.397161
  C      -8.220493     -6.543548      4.265463
  C      -8.470646     -5.214960      3.914340
  C      -7.398957     -4.343206      3.740812
  C      -7.627425     -2.935746      3.340618
  O      -8.752475     -2.455898      3.160968
  C      -6.408216     -2.173387      3.189049
  O      -5.241869     -2.599090      3.402686
  Br     -6.594758     -0.332824      2.690669
  N      -6.133322     -4.783635      3.914116
  C      -2.533996     -5.040793      5.661267
  C      -1.633514     -5.564075      6.598078
  C      -2.111182     -5.854781      7.864981
  C      -3.453917     -5.643630      8.161714
  C      -4.304933     -5.070851      7.211822
  C      -5.720671     -4.881897      7.623201
  O      -6.219242     -5.567743      8.517205
  C      -6.495068     -3.794680      6.973513
  O      -6.082818     -2.921445      6.248316
  Br     -8.377120     -3.814432      7.504916
  N      -3.837311     -4.754645      5.976602
  H      -4.107993     -3.920457     -0.711158
  H      -3.014920     -1.798657     -1.371140
  H      -1.812367     -0.465643      0.337720
  H      -6.720267     -8.042469      4.640564
  H      -9.052524     -7.222302      4.418028
  H      -9.473834     -4.834576      3.769598
  H      -0.600163     -5.738842      6.325880
  H      -1.448274     -6.269618      8.616136
  H      -3.871358     -5.901010      9.127408
  N      -3.298446     -2.505260      5.032743
  N      -2.814386     -1.603282      5.722246
  H      -2.550651     -1.768052      6.703402
  H      -2.648619     -0.662240      5.344329
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.848912898171
  N      -4.151563     -4.753383      1.963189
  C      -4.256736     -5.998221      1.237175
  C      -2.871405     -6.718969      1.226110
  N      -2.402279     -7.098887      2.533491
  C      -3.169671     -8.071853      3.265586
  C      -3.883581     -7.450198      4.486734
  N      -4.551887     -6.219261      4.131975
  Mo     -4.143670     -4.085093      3.891927
  N      -2.342493     -4.790449      4.346139
  C      -1.154140     -5.135079      3.595564
  C      -1.165006     -6.618240      3.100532
  H      -0.251583     -4.971674      4.207517
  H      -1.099914     -4.454827      2.736627
  H      -0.918781     -7.264270      3.957495
  H      -0.340571     -6.705220      2.363362
  H      -4.619742     -8.163620      4.890660
  H      -3.141589     -7.264556      5.280458
  H      -3.925067     -8.507445      2.594732
  H      -2.520492     -8.895065      3.629150
  H      -4.553740     -5.812476      0.191827
  H      -5.020932     -6.635830      1.697403
  H      -2.139432     -6.043732      0.758713
  H      -2.981897     -7.613529      0.573092
  C      -3.583264     -3.691060      1.348205
  C      -3.586452     -3.323444     -0.015211
  C      -2.976219     -2.137098     -0.378242
  C      -2.328531     -1.361029      0.587348
  C      -2.319643     -1.774644      1.924998
  C      -1.441942     -1.099815      2.910180
  O      -0.951136     -1.732558      3.865272
  C      -1.191367      0.375931      2.751857
  O      -1.437699      1.121489      1.837183
  Br     -0.368045      1.135487      4.421001
  N      -2.981685     -2.917915      2.296230
  C      -5.888956     -6.094900      4.175797
  C      -6.941073     -7.008297      4.393485
  C      -8.243310     -6.529079      4.260906
  C      -8.491084     -5.195187      3.908998
  C      -7.413294     -4.325053      3.733425
  C      -7.643351     -2.912422      3.333370
  O      -8.782111     -2.448536      3.156858
  C      -6.421438     -2.134977      3.178011
  O      -5.252333     -2.559657      3.389995
  Br     -6.605365     -0.294886      2.677809
  N      -6.147517     -4.780763      3.907642
  C      -2.511053     -5.049013      5.669431
  C      -1.609901     -5.575525      6.607363
  C      -2.092278     -5.866213      7.880458
  C      -3.436136     -5.646358      8.181474
  C      -4.289563     -5.063317      7.229652
  C      -5.706557     -4.854792      7.652107
  O      -6.203700     -5.559232      8.540432
  C      -6.472327     -3.719370      7.028150
  O      -6.028749     -2.837472      6.335910
  Br     -8.380567     -3.717794      7.529326
  N      -3.818998     -4.755494      5.993995
  H      -4.092174     -3.943610     -0.756583
  H      -2.980613     -1.815221     -1.422375
  H      -1.791344     -0.460686      0.303500
  H      -6.745616     -8.051859      4.639600
  H      -9.085237     -7.208057      4.417177
  H      -9.498611     -4.806365      3.766195
  H      -0.569935     -5.755146      6.331508
  H      -1.425197     -6.286803      8.636636
  H      -3.856098     -5.899772      9.154763
  N      -3.319077     -2.511506      5.022968
  N      -2.847244     -1.650548      5.738064
  H      -2.598758     -1.845552      6.732529
  H      -2.657311     -0.685109      5.399086
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.860493212962
  N      -4.144416     -4.752524      1.929201
  C      -4.248144     -6.010315      1.225364
  C      -2.876589     -6.745503      1.215722
  N      -2.393824     -7.110166      2.525738
  C      -3.156965     -8.072771      3.280795
  C      -3.876501     -7.442134      4.491148
  N      -4.562510     -6.226530      4.134217
  Mo     -4.135791     -4.077093      3.887079
  N      -2.307639     -4.794710      4.353257
  C      -1.138335     -5.141235      3.581160
  C      -1.152063     -6.620127      3.077210
  H      -0.224575     -4.977557      4.179127
  H      -1.096663     -4.455148      2.725484
  H      -0.894458     -7.268871      3.930539
  H      -0.330535     -6.707535      2.335992
  H      -4.603310     -8.158620      4.911811
  H      -3.133258     -7.241934      5.280928
  H      -3.910101     -8.523135      2.614723
  H      -2.505666     -8.892136      3.651947
  H      -4.554561     -5.839029      0.178495
  H      -5.013415     -6.638106      1.698128
  H      -2.140711     -6.082812      0.733679
  H      -2.993988     -7.645669      0.570616
  C      -3.578587     -3.691778      1.314173
  C      -3.588841     -3.330058     -0.051418
  C      -2.984150     -2.132381     -0.401798
  C      -2.344316     -1.350375      0.575666
  C      -2.329365     -1.777127      1.912031
  C      -1.462669     -1.138160      2.931660
  O      -0.938548     -1.809108      3.842345
  C      -1.236991      0.351682      2.842028
  O      -1.500716      1.131467      1.963411
  Br     -0.405134      1.046665      4.548975
  N      -2.976686     -2.919058      2.261341
  C      -5.893483     -6.099596      4.183457
  C      -6.950146     -7.008874      4.408567
  C      -8.250984     -6.522918      4.280913
  C      -8.500663     -5.189800      3.928706
  C      -7.421824     -4.320589      3.746406
  C      -7.659440     -2.908741      3.344822
  O      -8.805959     -2.464355      3.174608
  C      -6.446312     -2.111049      3.177621
  O      -5.273797     -2.519792      3.382425
  Br     -6.654290     -0.277343      2.671676
  N      -6.158424     -4.782334      3.915935
  C      -2.482369     -5.045879      5.676695
  C      -1.585158     -5.570442      6.621376
  C      -2.077621     -5.857674      7.895959
  C      -3.422867     -5.633402      8.193025
  C      -4.267087     -5.048880      7.230384
  C      -5.691265     -4.818547      7.613514
  O      -6.229596     -5.519441      8.478705
  C      -6.406086     -3.652982      6.962594
  O      -5.899595     -2.777938      6.308955
  Br     -8.348704     -3.617437      7.360833
  N      -3.789796     -4.750504      6.005852
  H      -4.094624     -3.952671     -0.791795
  H      -2.988881     -1.802570     -1.444290
  H      -1.810236     -0.443627      0.300705
  H      -6.755674     -8.052937      4.656291
  H      -9.093716     -7.200785      4.443874
  H      -9.508410     -4.798504      3.791384
  H      -0.543828     -5.752970      6.349925
  H      -1.413987     -6.277605      8.656695
  H      -3.850240     -5.881052      9.164975
  N      -3.364124     -2.509402      5.002466
  N      -2.893181     -1.689096      5.759708
  H      -2.662767     -1.918352      6.758000
  H      -2.683875     -0.705127      5.474197
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.869926046988
  N      -4.128341     -4.752430      1.889439
  C      -4.233636     -6.019774      1.207454
  C      -2.875695     -6.770394      1.209383
  N      -2.390208     -7.124326      2.521361
  C      -3.155360     -8.073082      3.291536
  C      -3.878558     -7.432762      4.491730
  N      -4.573461     -6.227588      4.129437
  Mo     -4.122684     -4.067863      3.874419
  N      -2.277096     -4.804005      4.359808
  C      -1.125300     -5.158460      3.572850
  C      -1.146914     -6.633050      3.063485
  H      -0.202795     -4.999849      4.158999
  H      -1.088885     -4.468219      2.720350
  H      -0.884637     -7.285258      3.913119
  H      -0.328188     -6.723700      2.321343
  H      -4.598812     -8.149534      4.924000
  H      -3.136043     -7.223344      5.279370
  H      -3.904913     -8.532870      2.627506
  H      -2.507062     -8.889584      3.670831
  H      -4.541076     -5.862992      0.158073
  H      -5.005085     -6.634774      1.687202
  H      -2.130446     -6.123985      0.719152
  H      -2.999298     -7.674621      0.573719
  C      -3.556990     -3.695616      1.276783
  C      -3.563399     -3.341787     -0.090584
  C      -2.958762     -2.137239     -0.427791
  C      -2.336140     -1.347215      0.558146
  C      -2.328565     -1.779156      1.893008
  C      -1.494526     -1.147997      2.942887
  O      -0.968567     -1.818434      3.848154
  C      -1.326692      0.349758      2.883986
  O      -1.606616      1.127092      2.012946
  Br     -0.570425      1.049240      4.634168
  N      -2.962230     -2.923217      2.224199
  C      -5.898984     -6.093728      4.179028
  C      -6.962377     -6.996247      4.407824
  C      -8.258761     -6.504399      4.278281
  C      -8.505195     -5.173523      3.922002
  C      -7.422812     -4.308357      3.737934
  C      -7.663746     -2.899836      3.328875
  O      -8.812218     -2.468163      3.157065
  C      -6.458051     -2.087248      3.150595
  O      -5.284856     -2.476454      3.353478
  Br     -6.695124     -0.262471      2.630613
  N      -6.164207     -4.775016      3.909270
  C      -2.458774     -5.045952      5.680192
  C      -1.566087     -5.573080      6.628706
  C      -2.063780     -5.858215      7.901375
  C      -3.407036     -5.628297      8.197984
  C      -4.244331     -5.034272      7.234419
  C      -5.668666     -4.794435      7.616262
  O      -6.220361     -5.514814      8.451761
  C      -6.358305     -3.579707      7.022046
  O      -5.826370     -2.668976      6.445482
  Br     -8.307533     -3.539578      7.414281
  N      -3.763671     -4.743395      6.012688
  H      -4.063858     -3.965804     -0.831044
  H      -2.955874     -1.802640     -1.467720
  H      -1.808362     -0.433611      0.291800
  H      -6.771812     -8.039267      4.658893
  H      -9.102629     -7.178724      4.444186
  H      -9.510362     -4.779149      3.783461
  H      -0.526202     -5.761239      6.359749
  H      -1.403660     -6.281646      8.661784
  H      -3.837393     -5.873402      9.168369
  N      -3.403397     -2.516810      4.961924
  N      -2.918977     -1.759308      5.781502
  H      -2.717826     -2.045865      6.772043
  H      -2.680024     -0.764440      5.570363
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.878717013418
  N      -4.116493     -4.745670      1.860872
  C      -4.227251     -6.018948      1.196721
  C      -2.880198     -6.784105      1.210026
  N      -2.393338     -7.132535      2.522030
  C      -3.160755     -8.068144      3.303953
  C      -3.880792     -7.420254      4.500476
  N      -4.579529     -6.220324      4.135394
  Mo     -4.106454     -4.054283      3.871823
  N      -2.248324     -4.810419      4.372045
  C      -1.113905     -5.174466      3.569523
  C      -1.147417     -6.644931      3.054999
  H      -0.181501     -5.024284      4.142021
  H      -1.082128     -4.480503      2.719762
  H      -0.880485     -7.301716      3.899623
  H      -0.333672     -6.738669      2.309510
  H      -4.594615     -8.137125      4.942632
  H      -3.136217     -7.206556      5.284237
  H      -3.909792     -8.532852      2.643134
  H      -2.516027     -8.883709      3.687647
  H      -4.534641     -5.875655      0.145065
  H      -5.005116     -6.622012      1.681617
  H      -2.125243     -6.153797      0.714054
  H      -3.011434     -7.691382      0.582810
  C      -3.539704     -3.691791      1.251093
  C      -3.544678     -3.343996     -0.117319
  C      -2.941280     -2.134805     -0.444382
  C      -2.330570     -1.338517      0.543146
  C      -2.323981     -1.773092      1.876694
  C      -1.507760     -1.142734      2.942079
  O      -0.958995     -1.806066      3.830955
  C      -1.400491      0.359296      2.901578
  O      -1.708474      1.130169      2.039557
  Br     -0.683798      1.063541      4.672982
  N      -2.948678     -2.922510      2.197396
  C      -5.900845     -6.078112      4.189447
  C      -6.969648     -6.974702      4.424098
  C      -8.262206     -6.479730      4.299831
  C      -8.506732     -5.150692      3.941382
  C      -7.421449     -4.290279      3.750506
  C      -7.668714     -2.886973      3.331046
  O      -8.817214     -2.462729      3.159725
  C      -6.470081     -2.062359      3.133737
  O      -5.295701     -2.427482      3.331443
  Br     -6.747506     -0.247922      2.594979
  N      -6.165461     -4.758470      3.918745
  C      -2.431676     -5.043179      5.688531
  C      -1.544949     -5.570128      6.645370
  C      -2.047893     -5.847424      7.915719
  C      -3.390577     -5.611629      8.210064
  C      -4.218677     -5.019061      7.239758
  C      -5.647908     -4.776807      7.601568
  O      -6.218410     -5.496834      8.418650
  C      -6.325135     -3.562674      6.990644
  O      -5.782786     -2.653521      6.424126
  Br     -8.290754     -3.557382      7.302464
  N      -3.732288     -4.734027      6.021413
  H      -4.042176     -3.968122     -0.857025
  H      -2.933902     -1.795916     -1.481909
  H      -1.809109     -0.421423      0.278957
  H      -6.781049     -8.016693      4.676809
  H      -9.105900     -7.151224      4.471445
  H      -9.510097     -4.753986      3.804818
  H      -0.506120     -5.765051      6.381634
  H      -1.391450     -6.270240      8.678107
  H      -3.825250     -5.852726      9.178529
  N      -3.440919     -2.530263      4.918902
  N      -2.932768     -1.869178      5.819694
  H      -2.769872     -2.242396      6.783603
  H      -2.660072     -0.872926      5.705374
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.885715204215
  N      -4.104267     -4.739933      1.834718
  C      -4.219893     -6.016101      1.181627
  C      -2.879927     -6.793518      1.209859
  N      -2.398364     -7.139677      2.522915
  C      -3.170966     -8.063214      3.311537
  C      -3.885858     -7.408719      4.507995
  N      -4.581109     -6.208985      4.138597
  Mo     -4.092047     -4.042178      3.865070
  N      -2.230835     -4.813205      4.379128
  C      -1.107542     -5.189360      3.566699
  C      -1.151005     -6.657675      3.051543
  H      -0.167531     -5.047195      4.128196
  H      -1.076989     -4.494877      2.717238
  H      -0.882558     -7.317524      3.892759
  H      -0.340331     -6.754261      2.304336
  H      -4.595421     -8.125066      4.955936
  H      -3.139368     -7.194185      5.289070
  H      -3.920604     -8.528702      2.653083
  H      -2.531756     -8.879820      3.699495
  H      -4.522141     -5.885799      0.126809
  H      -5.005055     -6.609370      1.667032
  H      -2.114757     -6.177325      0.713120
  H      -3.017111     -7.703126      0.589086
  C      -3.519546     -3.689274      1.228252
  C      -3.516618     -3.348076     -0.141787
  C      -2.913351     -2.137351     -0.461571
  C      -2.318661     -1.332805      0.527485
  C      -2.320538     -1.765102      1.860933
  C      -1.529293     -1.128348      2.944384
  O      -0.964989     -1.782672      3.820948
  C      -1.478527      0.377771      2.926388
  O      -1.802511      1.148558      2.074480
  Br     -0.809441      1.069823      4.720523
  N      -2.936377     -2.922237      2.175255
  C      -5.900342     -6.060437      4.194640
  C      -6.970986     -6.955572      4.432607
  C      -8.261903     -6.464842      4.309532
  C      -8.506323     -5.137949      3.945953
  C      -7.420392     -4.279430      3.751096
  C      -7.676800     -2.884677      3.314162
  O      -8.823959     -2.464754      3.136510
  C      -6.483653     -2.050976      3.095741
  O      -5.307776     -2.387850      3.292428
  Br     -6.807672     -0.249476      2.526067
  N      -6.163632     -4.741596      3.920340
  C      -2.411896     -5.038498      5.691065
  C      -1.529297     -5.566802      6.654856
  C      -2.033967     -5.838374      7.921339
  C      -3.377007     -5.596206      8.214400
  C      -4.197225     -5.001972      7.242531
  C      -5.627092     -4.756854      7.601471
  O      -6.208013     -5.482271      8.401850
  C      -6.287556     -3.521842      7.021112
  O      -5.733901     -2.591140      6.503774
  Br     -8.248528     -3.507504      7.343387
  N      -3.708434     -4.721547      6.021824
  H      -4.008145     -3.973268     -0.882565
  H      -2.897140     -1.797364     -1.497871
  H      -1.803843     -0.413539      0.262919
  H      -6.780598     -7.995641      4.688047
  H      -9.103670     -7.136156      4.484485
  H      -9.508792     -4.742751      3.806341
  H      -0.491792     -5.768201      6.394845
  H      -1.380302     -6.261481      8.684478
  H      -3.813280     -5.834011      9.181847
  N      -3.478833     -2.540685      4.863083
  N      -2.946895     -1.993441      5.845021
  H      -2.830365     -2.459726      6.765116
  H      -2.643734     -1.008742      5.822367
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.889922503444
  N      -4.093294     -4.729664      1.823696
  C      -4.221494     -6.005740      1.173563
  C      -2.890039     -6.799735      1.210098
  N      -2.413904     -7.148844      2.524204
  C      -3.196060     -8.059679      3.317054
  C      -3.897208     -7.397183      4.517960
  N      -4.580911     -6.191010      4.149646
  Mo     -4.071980     -4.028562      3.868003
  N      -2.214548     -4.815592      4.386030
  C      -1.101817     -5.210159      3.564364
  C      -1.161099     -6.677707      3.050291
  H      -0.153472     -5.077965      4.114825
  H      -1.070026     -4.517240      2.713421
  H      -0.893479     -7.342327      3.888304
  H      -0.353042     -6.778878      2.300186
  H      -4.606185     -8.110064      4.972100
  H      -3.143609     -7.188038      5.294095
  H      -3.952695     -8.518204      2.661792
  H      -2.566288     -8.883973      3.705811
  H      -4.519416     -5.883843      0.115918
  H      -5.015237     -6.588464      1.658686
  H      -2.114511     -6.197023      0.713013
  H      -3.038321     -7.709765      0.591398
  C      -3.494012     -3.687331      1.218211
  C      -3.479086     -3.351657     -0.154986
  C      -2.872600     -2.144195     -0.475334
  C      -2.292231     -1.330485      0.514442
  C      -2.305114     -1.756812      1.848229
  C      -1.535658     -1.099751      2.937924
  O      -0.941051     -1.737938      3.801249
  C      -1.548199      0.412565      2.933285
  O      -1.896783      1.174081      2.083597
  Br     -0.921736      1.113189      4.735180
  N      -2.913889     -2.919922      2.165749
  C      -5.898986     -6.031560      4.213269
  C      -6.971766     -6.924617      4.455991
  C      -8.262507     -6.433886      4.342410
  C      -8.503968     -5.105900      3.977533
  C      -7.416021     -4.251805      3.774389
  C      -7.677924     -2.866535      3.315015
  O      -8.824786     -2.445856      3.133657
  C      -6.484180     -2.035505      3.063046
  O      -5.306632     -2.353127      3.257630
  Br     -6.839847     -0.248395      2.447301
  N      -6.156248     -4.711430      3.939514
  C      -2.388082     -5.033973      5.695944
  C      -1.505672     -5.561206      6.664697
  C      -2.008276     -5.823331      7.930673
  C      -3.353781     -5.578300      8.223434
  C      -4.172923     -4.991011      7.249735
  C      -5.610385     -4.774857      7.604426
  O      -6.182097     -5.520061      8.392664
  C      -6.304806     -3.562957      7.015629
  O      -5.779760     -2.620526      6.491170
  Br     -8.271831     -3.641664      7.261032
  N      -3.682911     -4.709936      6.025551
  H      -3.968110     -3.977968     -0.896821
  H      -2.847182     -1.807344     -1.512986
  H      -1.781421     -0.409175      0.247053
  H      -6.780433     -7.965056      4.710778
  H      -9.104806     -7.103380      4.522964
  H      -9.506051     -4.708918      3.838356
  H      -0.468998     -5.769301      6.405054
  H      -1.354559     -6.243681      8.695658
  H      -3.790074     -5.817540      9.190723
  N      -3.496785     -2.526465      4.827908
  N      -2.948689     -2.073287      5.865340
  H      -2.878236     -2.606208      6.745129
  H      -2.621302     -1.102427      5.900068
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.893247341819
  N      -4.082588     -4.729228      1.818407
  C      -4.220163     -6.001575      1.161750
  C      -2.894099     -6.807103      1.201702
  N      -2.426232     -7.162622      2.516273
  C      -3.218196     -8.065975      3.306697
  C      -3.906903     -7.399899      4.513545
  N      -4.579152     -6.185864      4.149420
  Mo     -4.059557     -4.030671      3.867993
  N      -2.211146     -4.823800      4.382436
  C      -1.102721     -5.232483      3.557176
  C      -1.171032     -6.700079      3.045486
  H      -0.149936     -5.106162      4.101397
  H      -1.068514     -4.542100      2.704190
  H      -0.905993     -7.369046      3.880820
  H      -0.362979     -6.801977      2.294960
  H      -4.616068     -8.110372      4.970365
  H      -3.146566     -7.197653      5.285664
  H      -3.981522     -8.514060      2.652326
  H      -2.598031     -8.899133      3.693742
  H      -4.512463     -5.881290      0.102287
  H      -5.021144     -6.578538      1.642474
  H      -2.111052     -6.211317      0.708423
  H      -3.049894     -7.714563      0.580067
  C      -3.466903     -3.694492      1.215525
  C      -3.432123     -3.361526     -0.159466
  C      -2.824066     -2.156243     -0.478807
  C      -2.265839     -1.333004      0.517157
  C      -2.297964     -1.755306      1.850164
  C      -1.562167     -1.077659      2.952345
  O      -0.934743     -1.700686      3.801649
  C      -1.650584      0.437482      2.978303
  O      -2.021303      1.195944      2.134629
  Br     -1.083192      1.129187      4.794063
  N      -2.895383     -2.925045      2.167743
  C      -5.897975     -6.020697      4.218339
  C      -6.968308     -6.917344      4.459228
  C      -8.260807     -6.431053      4.350084
  C      -8.501380     -5.101467      3.986907
  C      -7.414438     -4.246458      3.784365
  C      -7.681363     -2.870753      3.303842
  O      -8.828217     -2.449587      3.117189
  C      -6.486116     -2.047322      3.021660
  O      -5.306934     -2.351324      3.218433
  Br     -6.860145     -0.276554      2.351356
  N      -6.150189     -4.699886      3.949440
  C      -2.375835     -5.044798      5.691104
  C      -1.493467     -5.575852      6.660360
  C      -1.994479     -5.833800      7.925999
  C      -3.340547     -5.578326      8.220365
  C      -4.157046     -4.990850      7.247303
  C      -5.590641     -4.760273      7.606620
  O      -6.166860     -5.497245      8.400488
  C      -6.262504     -3.524661      7.042159
  O      -5.716180     -2.578628      6.545597
  Br     -8.214741     -3.524372      7.368096
  N      -3.669454     -4.713112      6.019684
  H      -3.912978     -3.989480     -0.905881
  H      -2.784573     -1.823480     -1.517613
  H      -1.760214     -0.407993      0.252152
  H      -6.773032     -7.958220      4.710138
  H      -9.102427     -7.101702      4.529943
  H      -9.503777     -4.705815      3.844384
  H      -0.457930     -5.789228      6.399320
  H      -1.341442     -6.253050      8.692411
  H      -3.774888     -5.812059      9.189938
  N      -3.517280     -2.499606      4.810664
  N      -2.965121     -2.083971      5.875485
  H      -2.927910     -2.640779      6.736308
  H      -2.629617     -1.118501      5.919170
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.896152811139
  N      -4.073637     -4.725875      1.824741
  C      -4.224752     -5.994366      1.160647
  C      -2.906205     -6.813334      1.196860
  N      -2.443676     -7.174487      2.511697
  C      -3.245799     -8.068837      3.301892
  C      -3.918119     -7.395011      4.513821
  N      -4.578498     -6.172546      4.155021
  Mo     -4.045584     -4.029192      3.872740
  N      -2.209154     -4.826749      4.373878
  C      -1.105466     -5.251698      3.546050
  C      -1.184487     -6.721004      3.042075
  H      -0.149086     -5.128737      4.085225
  H      -1.068575     -4.567413      2.688134
  H      -0.922933     -7.391997      3.877088
  H      -0.377021     -6.827109      2.290591
  H      -4.629439     -8.099335      4.976823
  H      -3.148007     -7.199907      5.279290
  H      -4.019291     -8.504304      2.650840
  H      -2.636501     -8.912513      3.686394
  H      -4.515454     -5.870954      0.101063
  H      -5.032046     -6.564366      1.639757
  H      -2.117701     -6.223693      0.704519
  H      -3.072366     -7.717769      0.571969
  C      -3.440114     -3.702399      1.221026
  C      -3.384739     -3.373941     -0.155586
  C      -2.772596     -2.173113     -0.478699
  C      -2.230846     -1.341306      0.522349
  C      -2.281131     -1.758387      1.854498
  C      -1.569747     -1.059409      2.960249
  O      -0.906013     -1.664033      3.796467
  C      -1.723338      0.455811      3.005591
  O      -2.118343      1.202301      2.160302
  Br     -1.205521      1.154366      4.824184
  N      -2.871942     -2.929327      2.176153
  C      -5.897772     -5.998734      4.234667
  C      -6.966241     -6.896332      4.477359
  C      -8.260115     -6.407525      4.382118
  C      -8.497133     -5.075044      4.023167
  C      -7.410099     -4.222764      3.811680
  C      -7.677340     -2.856255      3.308308
  O      -8.824664     -2.430973      3.124968
  C      -6.477933     -2.051268      2.985569
  O      -5.298054     -2.351507      3.182591
  Br     -6.851912     -0.300474      2.249458
  N      -6.142300     -4.675838      3.971814
  C      -2.362429     -5.049508      5.684887
  C      -1.476927     -5.582571      6.649729
  C      -1.973073     -5.835808      7.918355
  C      -3.320201     -5.580044      8.214940
  C      -4.141354     -4.994245      7.245403
  C      -5.579521     -4.792221      7.607657
  O      -6.141580     -5.557064      8.387890
  C      -6.284193     -3.568586      7.053444
  O      -5.760654     -2.606397      6.562238
  Br     -8.240094     -3.634954      7.330347
  N      -3.656521     -4.711892      6.015367
  H      -3.859424     -4.004509     -0.905080
  H      -2.719706     -1.847968     -1.519748
  H      -1.726722     -0.414189      0.259226
  H      -6.769375     -7.938858      4.722090
  H      -9.103171     -7.075906      4.566178
  H      -9.499502     -4.676652      3.883876
  H      -0.443047     -5.800108      6.383189
  H      -1.318619     -6.253888      8.684890
  H      -3.751401     -5.819123      9.185077
  N      -3.519185     -2.452434      4.807378
  N      -2.965566     -2.034583      5.875165
  H      -2.946279     -2.589595      6.737170
  H      -2.628798     -1.066651      5.896922
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.898395952494
  N      -4.062568     -4.727016      1.823123
  C      -4.224902     -5.992223      1.154182
  C      -2.914024     -6.821697      1.185067
  N      -2.453596     -7.187191      2.499934
  C      -3.262101     -8.075152      3.290553
  C      -3.920743     -7.395662      4.505781
  N      -4.577862     -6.169884      4.152783
  Mo     -4.035510     -4.035688      3.872938
  N      -2.204794     -4.834175      4.362009
  C      -1.106958     -5.269623      3.530606
  C      -1.192845     -6.739558      3.032166
  H      -0.148579     -5.147225      4.066758
  H      -1.069278     -4.590273      2.668772
  H      -0.934660     -7.411401      3.867731
  H      -0.385521     -6.849677      2.280828
  H      -4.631926     -8.095078      4.976624
  H      -3.141682     -7.204126      5.263696
  H      -4.044570     -8.499445      2.642663
  H      -2.661031     -8.927192      3.670641
  H      -4.516684     -5.861647      0.095727
  H      -5.036402     -6.556826      1.632943
  H      -2.122345     -6.235710      0.692906
  H      -3.087396     -7.723280      0.557777
  C      -3.413663     -3.711409      1.223805
  C      -3.337857     -3.383311     -0.152038
  C      -2.726282     -2.180686     -0.469538
  C      -2.204930     -1.343126      0.540388
  C      -2.272292     -1.762829      1.869385
  C      -1.589179     -1.052715      2.986550
  O      -0.888525     -1.637752      3.806205
  C      -1.819467      0.453812      3.060227
  O      -2.239300      1.188029      2.216118
  Br     -1.368928      1.147103      4.894304
  N      -2.853080     -2.936852      2.184550
  C      -5.896416     -5.990849      4.242283
  C      -6.962504     -6.890072      4.485579
  C      -8.256982     -6.398419      4.402775
  C      -8.492989     -5.064328      4.049090
  C      -7.407156     -4.212308      3.830339
  C      -7.675929     -2.853155      3.309262
  O      -8.824331     -2.425970      3.137977
  C      -6.476944     -2.063917      2.943400
  O      -5.297001     -2.357968      3.138122
  Br     -6.854309     -0.341424      2.137748
  N      -6.138183     -4.665431      3.987672
  C      -2.352717     -5.058633      5.675954
  C      -1.467684     -5.595466      6.636677
  C      -1.961494     -5.840859      7.909154
  C      -3.305361     -5.574847      8.209153
  C      -4.126950     -4.986078      7.241130
  C      -5.561324     -4.768853      7.608843
  O      -6.123536     -5.522484      8.400122
  C      -6.254943     -3.536439      7.056536
  O      -5.718399     -2.592591      6.543658
  Br     -8.205116     -3.554506      7.375802
  N      -3.644571     -4.710407      6.009348
  H      -3.801828     -4.015395     -0.907307
  H      -2.660008     -1.857558     -1.510391
  H      -1.706225     -0.410103      0.285923
  H      -6.763880     -7.934073      4.722581
  H      -9.100542     -7.065469      4.589853
  H      -9.495498     -4.664369      3.913824
  H      -0.435817     -5.818383      6.366299
  H      -1.307199     -6.257643      8.676667
  H      -3.733427     -5.807880      9.182325
  N      -3.535565     -2.432029      4.798015
  N      -2.988501     -2.030047      5.872037
  H      -2.986491     -2.597015      6.729349
  H      -2.649734     -1.060649      5.899977
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.900254760245
  N      -4.051209     -4.728218      1.821133
  C      -4.225275     -5.991556      1.151048
  C      -2.922133     -6.831069      1.176372
  N      -2.461762     -7.197681      2.491251
  C      -3.275971     -8.077611      3.285348
  C      -3.921572     -7.390023      4.502076
  N      -4.578413     -6.163496      4.151445
  Mo     -4.026468     -4.040888      3.869577
  N      -2.199340     -4.835834      4.345675
  C      -1.107419     -5.282313      3.512690
  C      -1.199956     -6.754404      3.023678
  H      -0.148202     -5.158072      4.046862
  H      -1.069102     -4.610342      2.645263
  H      -0.946579     -7.423356      3.862842
  H      -0.392589     -6.872723      2.273763
  H      -4.632036     -8.082771      4.983781
  H      -3.134077     -7.198571      5.251262
  H      -4.067267     -8.491622      2.641652
  H      -2.683151     -8.936707      3.661738
  H      -4.520813     -5.852454      0.094805
  H      -5.039741     -6.549607      1.632234
  H      -2.128269     -6.249455      0.682343
  H      -3.101860     -7.731369      0.549903
  C      -3.388205     -3.720749      1.226205
  C      -3.293209     -3.393046     -0.147795
  C      -2.681934     -2.187882     -0.457802
  C      -2.179093     -1.346141      0.559194
  C      -2.262533     -1.768579      1.885683
  C      -1.603926     -1.052194      3.015380
  O      -0.865966     -1.616249      3.815428
  C      -1.900928      0.440743      3.113136
  O      -2.334589      1.165362      2.268629
  Br     -1.471339      1.133058      4.951083
  N      -2.834906     -2.945639      2.192166
  C      -5.895621     -5.978795      4.252629
  C      -6.961083     -6.876151      4.500839
  C      -8.254337     -6.377667      4.433889
  C      -8.488066     -5.043175      4.084191
  C      -7.402048     -4.194453      3.851855
  C      -7.670891     -2.841568      3.314507
  O      -8.819408     -2.409348      3.162290
  C      -6.474694     -2.073802      2.897152
  O      -5.294959     -2.364531      3.086867
  Br     -6.855188     -0.387230      2.017961
  N      -6.134165     -4.651271      4.004422
  C      -2.343834     -5.058552      5.663264
  C      -1.458913     -5.596722      6.619381
  C      -1.950104     -5.834422      7.895874
  C      -3.290972     -5.566013      8.197659
  C      -4.115729     -4.977110      7.230832
  C      -5.552094     -4.772185      7.599655
  O      -6.106370     -5.537665      8.384733
  C      -6.260643     -3.546165      7.052809
  O      -5.731959     -2.592318      6.550035
  Br     -8.203235     -3.567487      7.417327
  N      -3.633552     -4.703269      5.998967
  H      -3.745240     -4.026633     -0.908804
  H      -2.602823     -1.866565     -1.498002
  H      -1.685347     -0.408302      0.313824
  H      -6.763569     -7.921646      4.730689
  H      -9.099158     -7.040834      4.627997
  H      -9.490080     -4.639525      3.956808
  H      -0.429144     -5.823789      6.345441
  H      -1.295418     -6.249581      8.663663
  H      -3.717106     -5.798877      9.171577
  N      -3.547022     -2.415989      4.781144
  N      -3.009992     -2.014813      5.854969
  H      -3.015996     -2.583258      6.712995
  H      -2.670443     -1.043934      5.888452
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.901816056014
  N      -4.038620     -4.731066      1.818017
  C      -4.222840     -5.991938      1.145753
  C      -2.926384     -6.840142      1.166326
  N      -2.467084     -7.209274      2.480862
  C      -3.287837     -8.082422      3.276538
  C      -3.923177     -7.389628      4.495141
  N      -4.580776     -6.162703      4.146461
  Mo     -4.020239     -4.051641      3.864913
  N      -2.194232     -4.840474      4.328499
  C      -1.106685     -5.296161      3.495670
  C      -1.205089     -6.770417      3.014999
  H      -0.147553     -5.170615      4.029328
  H      -1.066799     -4.630438      2.623668
  H      -0.958357     -7.435782      3.858611
  H      -0.396384     -6.897767      2.268294
  H      -4.632527     -8.077167      4.985715
  H      -3.129428     -7.197847      5.237264
  H      -4.086065     -8.485517      2.634794
  H      -2.703492     -8.948455      3.648635
  H      -4.521859     -5.842812      0.091942
  H      -5.039909     -6.544334      1.628562
  H      -2.129875     -6.262437      0.672060
  H      -3.110544     -7.739070      0.540449
  C      -3.362380     -3.729717      1.230606
  C      -3.247858     -3.398811     -0.140484
  C      -2.636274     -2.191101     -0.439528
  C      -2.152771     -1.347774      0.583973
  C      -2.254538     -1.772828      1.908020
  C      -1.623349     -1.045620      3.049151
  O      -0.858914     -1.584380      3.839575
  C      -1.973796      0.433954      3.148927
  O      -2.434716      1.137246      2.301887
  Br     -1.593916      1.140184      4.993516
  N      -2.818719     -2.955786      2.203816
  C      -5.896552     -5.973200      4.259117
  C      -6.962771     -6.867413      4.511894
  C      -8.253874     -6.361304      4.460019
  C      -8.484844     -5.026488      4.115215
  C      -7.397485     -4.181758      3.870963
  C      -7.666599     -2.833254      3.322005
  O      -8.814425     -2.392861      3.193639
  C      -6.475744     -2.088006      2.852473
  O      -5.295592     -2.375899      3.035214
  Br     -6.865178     -0.440313      1.906052
  N      -6.131645     -4.643776      4.018482
  C      -2.337621     -5.063437      5.648015
  C      -1.453284     -5.605913      6.599074
  C      -1.941581     -5.837615      7.878723
  C      -3.277912     -5.562173      8.184188
  C      -4.104951     -4.970263      7.219610
  C      -5.537706     -4.758346      7.598161
  O      -6.086046     -5.520419      8.390099
  C      -6.239733     -3.520171      7.074548
  O      -5.712691     -2.582729      6.539749
  Br     -8.179705     -3.531240      7.456129
  N      -3.623929     -4.700921      5.986098
  H      -3.685974     -4.032501     -0.909042
  H      -2.543718     -1.869773     -1.478356
  H      -1.664637     -0.404768      0.348890
  H      -6.768089     -7.914830      4.733697
  H      -9.100129     -7.020356      4.660494
  H      -9.485964     -4.618464      3.996533
  H      -0.425896     -5.837957      6.321784
  H      -1.286310     -6.253187      8.645425
  H      -3.701405     -5.790050      9.160180
  N      -3.562284     -2.414724      4.766575
  N      -3.042574     -2.007918      5.844413
  H      -3.053626     -2.574360      6.703472
  H      -2.705574     -1.035974      5.890448
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.903179111030
  N      -4.025017     -4.732494      1.813407
  C      -4.219523     -5.991694      1.140400
  C      -2.929892     -6.849037      1.158782
  N      -2.472406     -7.220406      2.473642
  C      -3.301316     -8.085811      3.270672
  C      -3.927967     -7.388292      4.490500
  N      -4.585194     -6.160412      4.142602
  Mo     -4.013893     -4.059967      3.859486
  N      -2.185445     -4.842838      4.313445
  C      -1.102793     -5.309434      3.481083
  C      -1.209439     -6.786348      3.009414
  H      -0.142688     -5.184472      4.013212
  H      -1.060851     -4.649549      2.604638
  H      -0.970699     -7.447196      3.858832
  H      -0.398531     -6.925168      2.266988
  H      -4.636179     -8.071678      4.988804
  H      -3.129335     -7.196135      5.227057
  H      -4.105131     -8.478247      2.629228
  H      -2.726236     -8.959141      3.639721
  H      -4.521431     -5.835339      0.088247
  H      -5.039581     -6.537523      1.625423
  H      -2.129330     -6.277063      0.664156
  H      -3.118773     -7.747599      0.534172
  C      -3.335910     -3.737077      1.233255
  C      -3.202763     -3.402420     -0.135356
  C      -2.589014     -2.193683     -0.423749
  C      -2.122910     -1.349812      0.604666
  C      -2.242632     -1.775561      1.926975
  C      -1.635580     -1.034093      3.074915
  O      -0.853844     -1.548468      3.863162
  C      -2.036340      0.432462      3.169573
  O      -2.509178      1.117668      2.314757
  Br     -1.652608      1.174528      5.002676
  N      -2.801293     -2.964534      2.213427
  C      -5.899150     -5.964061      4.268531
  C      -6.968538     -6.852091      4.528834
  C      -8.256510     -6.335857      4.493812
  C      -8.483049     -4.999842      4.153866
  C      -7.392323     -4.162059      3.895596
  C      -7.661478     -2.816248      3.339118
  O      -8.807567     -2.363062      3.241458
  C      -6.478140     -2.095748      2.813061
  O      -5.296611     -2.382007      2.983563
  Br     -6.883876     -0.488571      1.806185
  N      -6.129135     -4.632360      4.034831
  C      -2.328238     -5.062819      5.633894
  C      -1.442925     -5.606410      6.582564
  C      -1.927852     -5.830554      7.865115
  C      -3.262474     -5.553792      8.172312
  C      -4.093548     -4.965655      7.207579
  C      -5.527724     -4.767741      7.591033
  O      -6.064061     -5.540472      8.381256
  C      -6.254472     -3.549014      7.059085
  O      -5.750380     -2.607249      6.510523
  Br     -8.181412     -3.570629      7.504570
  N      -3.612109     -4.696548      5.973306
  H      -3.628156     -4.035667     -0.911432
  H      -2.483247     -1.872326     -1.461562
  H      -1.638606     -0.402605      0.378183
  H      -6.779134     -7.902168      4.743108
  H      -9.105066     -6.989584      4.702729
  H      -9.482808     -4.585187      4.046483
  H      -0.417000     -5.842576      6.303218
  H      -1.270737     -6.244300      8.631425
  H      -3.684960     -5.779507      9.149321
  N      -3.576380     -2.418602      4.750085
  N      -3.078239     -2.001668      5.834900
  H      -3.093601     -2.562460      6.697036
  H      -2.745803     -1.028830      5.894137
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.904274194976
  N      -4.010767     -4.736428      1.804057
  C      -4.213563     -5.994441      1.130821
  C      -2.929350     -6.859408      1.151805
  N      -2.476488     -7.231584      2.468031
  C      -3.314079     -8.089068      3.265324
  C      -3.934196     -7.387406      4.485687
  N      -4.589282     -6.158057      4.136002
  Mo     -4.009120     -4.067169      3.847280
  N      -2.176282     -4.841890      4.295215
  C      -1.097605     -5.321057      3.464887
  C      -1.212987     -6.801516      3.005581
  H      -0.136074     -5.197465      3.994391
  H      -1.053358     -4.668106      2.583321
  H      -0.983314     -7.455641      3.862425
  H      -0.399249     -6.953412      2.268941
  H      -4.641081     -8.068000      4.989308
  H      -3.132526     -7.194211      5.218596
  H      -4.121262     -8.472472      2.622921
  H      -2.748096     -8.968575      3.633411
  H      -4.515396     -5.835578      0.079081
  H      -5.036957     -6.533739      1.617238
  H      -2.123783     -6.294200      0.657765
  H      -3.122001     -7.758414      0.529311
  C      -3.310461     -3.745640      1.229161
  C      -3.159987     -3.407220     -0.137015
  C      -2.544033     -2.197304     -0.414273
  C      -2.093117     -1.354877      0.620577
  C      -2.228661     -1.784250      1.940187
  C      -1.641098     -1.042449      3.099325
  O      -0.844071     -1.545835      3.878089
  C      -2.096447      0.405953      3.222157
  O      -2.610367      1.087057      2.388307
  Br     -1.757044      1.118401      5.077176
  N      -2.784868     -2.976058      2.215826
  C      -5.901664     -5.954550      4.275439
  C      -6.974380     -6.835276      4.545952
  C      -8.258943     -6.309984      4.526681
  C      -8.480676     -4.972526      4.189607
  C      -7.386409     -4.143196      3.916505
  C      -7.655539     -2.798760      3.357261
  O      -8.797316     -2.328670      3.293655
  C      -6.482221     -2.104673      2.773274
  O      -5.298793     -2.390182      2.926248
  Br     -6.911761     -0.537723      1.713782
  N      -6.125587     -4.621547      4.045413
  C      -2.317040     -5.056876      5.615586
  C      -1.429753     -5.600061      6.563879
  C      -1.911111     -5.816760      7.848257
  C      -3.245728     -5.538934      8.156327
  C      -4.079771     -4.955734      7.191136
  C      -5.515160     -4.771434      7.578451
  O      -6.041880     -5.557914      8.362261
  C      -6.254989     -3.554695      7.064842
  O      -5.769902     -2.605971      6.511317
  Br     -8.173490     -3.591434      7.545981
  N      -3.598871     -4.687976      5.955474
  H      -3.573767     -4.038983     -0.920489
  H      -2.425660     -1.874462     -1.450295
  H      -1.609811     -0.405180      0.402995
  H      -6.790731     -7.887326      4.755250
  H      -9.109182     -6.958133      4.745384
  H      -9.478660     -4.551125      4.094282
  H      -0.405441     -5.840842      6.283240
  H      -1.252384     -6.228611      8.614057
  H      -3.667755     -5.761724      9.134004
  N      -3.592454     -2.421046      4.724100
  N      -3.120127     -1.975146      5.812996
  H      -3.136852     -2.517689      6.685113
  H      -2.798252     -0.999900      5.867056
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.905316059363
  N      -3.997530     -4.738967      1.795482
  C      -4.204320     -5.994509      1.118187
  C      -2.924326     -6.865363      1.143876
  N      -2.478929     -7.241427      2.461976
  C      -3.325309     -8.094933      3.255014
  C      -3.943914     -7.394529      4.476365
  N      -4.597211     -6.163279      4.127139
  Mo     -4.010504     -4.077183      3.839640
  N      -2.169335     -4.844808      4.285236
  C      -1.093421     -5.332773      3.456047
  C      -1.215896     -6.815106      3.004421
  H      -0.130256     -5.212736      3.983453
  H      -1.046557     -4.683216      2.571966
  H      -0.995712     -7.464640      3.867246
  H      -0.397749     -6.977001      2.274500
  H      -4.649326     -8.076586      4.980047
  H      -3.141872     -7.201221      5.209284
  H      -4.132842     -8.470147      2.608198
  H      -2.767185     -8.980494      3.621689
  H      -4.502387     -5.833816      0.065526
  H      -5.031688     -6.530004      1.602170
  H      -2.112884     -6.305088      0.653830
  H      -3.118706     -7.763489      0.520059
  C      -3.286359     -3.750646      1.229135
  C      -3.115485     -3.407484     -0.134309
  C      -2.495787     -2.197778     -0.400693
  C      -2.064632     -1.355792      0.641826
  C      -2.223908     -1.785046      1.958699
  C      -1.668603     -1.029347      3.125302
  O      -0.870714     -1.515206      3.914024
  C      -2.126497      0.422596      3.212603
  O      -2.633179      1.089293      2.362685
  Br     -1.725744      1.203415      5.029962
  N      -2.774367     -2.981807      2.224344
  C      -5.908056     -5.953839      4.278982
  C      -6.983851     -6.828932      4.556297
  C      -8.265686     -6.296633      4.551520
  C      -8.483618     -4.956012      4.221177
  C      -7.386379     -4.133053      3.939083
  C      -7.656292     -2.786877      3.385569
  O      -8.792449     -2.299435      3.358500
  C      -6.495085     -2.113555      2.748894
  O      -5.309516     -2.397453      2.879807
  Br     -6.955787     -0.580368      1.652221
  N      -6.127146     -4.618625      4.056167
  C      -2.309604     -5.058328      5.603810
  C      -1.420049     -5.602452      6.552316
  C      -1.898393     -5.815980      7.837073
  C      -3.234244     -5.537748      8.146252
  C      -4.070644     -4.958215      7.181416
  C      -5.506123     -4.783343      7.575335
  O      -6.021663     -5.578929      8.358475
  C      -6.253936     -3.560354      7.089760
  O      -5.788379     -2.612770      6.518163
  Br     -8.164850     -3.604759      7.604462
  N      -3.590793     -4.689089      5.944586
  H      -3.515087     -4.038723     -0.925917
  H      -2.361465     -1.874137     -1.434768
  H      -1.583437     -0.402662      0.433322
  H      -6.805138     -7.883405      4.758720
  H      -9.117000     -6.941412      4.776500
  H      -9.480212     -4.528755      4.138070
  H      -0.396468     -5.845806      6.270832
  H      -1.237917     -6.227016      8.601998
  H      -3.655877     -5.758825      9.124522
  N      -3.618788     -2.434505      4.711290
  N      -3.179505     -1.967023      5.808858
  H      -3.202700     -2.498485      6.686649
  H      -2.869757     -0.988483      5.861064
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.906301459745
  N      -3.982796     -4.739990      1.785072
  C      -4.194202     -5.993450      1.104825
  C      -2.920159     -6.872275      1.136382
  N      -2.482908     -7.250661      2.457293
  C      -3.337539     -8.099152      3.247265
  C      -3.954591     -7.397618      4.468137
  N      -4.604611     -6.164326      4.118829
  Mo     -4.009003     -4.081796      3.831293
  N      -2.159226     -4.846259      4.276160
  C      -1.088440     -5.345364      3.446534
  C      -1.219769     -6.829189      3.004080
  H      -0.122736     -5.229433      3.970654
  H      -1.039095     -4.700446      2.559075
  H      -1.009552     -7.473888      3.873181
  H      -0.397613     -7.002456      2.280674
  H      -4.660169     -8.079851      4.971712
  H      -3.152175     -7.204660      5.201415
  H      -4.145777     -8.467675      2.597208
  H      -2.787132     -8.990177      3.613962
  H      -4.487001     -5.832010      0.050556
  H      -5.026567     -6.524003      1.586047
  H      -2.102415     -6.318002      0.649686
  H      -3.117621     -7.769509      0.511467
  C      -3.261426     -3.755884      1.224814
  C      -3.071868     -3.410308     -0.136080
  C      -2.447222     -2.201993     -0.395909
  C      -2.030503     -1.359598      0.652405
  C      -2.208527     -1.788644      1.966452
  C      -1.675647     -1.022049      3.135774
  O      -0.886382     -1.497410      3.939728
  C      -2.149746      0.427096      3.207757
  O      -2.681993      1.074235      2.358150
  Br     -1.784021      1.224284      5.026857
  N      -2.758884     -2.986754      2.226044
  C      -5.913023     -5.946221      4.283857
  C      -6.992308     -6.814559      4.569129
  C      -8.270810     -6.273660      4.579401
  C      -8.483175     -4.929249      4.256815
  C      -7.383004     -4.113269      3.965824
  C      -7.650552     -2.763322      3.421295
  O      -8.777727     -2.255312      3.435310
  C      -6.502935     -2.112770      2.730362
  O      -5.316440     -2.398774      2.832649
  Br     -6.995285     -0.611074      1.601682
  N      -6.125851     -4.608151      4.067438
  C      -2.297759     -5.055485      5.594399
  C      -1.405621     -5.596950      6.543715
  C      -1.880345     -5.804969      7.830001
  C      -3.217439     -5.528830      8.140140
  C      -4.057804     -4.958198      7.173839
  C      -5.495938     -4.801879      7.570393
  O      -5.997447     -5.609443      8.350955
  C      -6.269837     -3.593948      7.085068
  O      -5.832101     -2.647388      6.490955
  Br     -8.164008     -3.643567      7.663682
  N      -3.579205     -4.686268      5.936585
  H      -3.461467     -4.041325     -0.933336
  H      -2.299485     -1.879115     -1.428568
  H      -1.548532     -0.404935      0.450271
  H      -6.819207     -7.871420      4.765467
  H      -9.123993     -6.914062      4.810742
  H      -9.477947     -4.494999      4.187031
  H      -0.382762     -5.842698      6.260719
  H      -1.217593     -6.212184      8.595340
  H      -3.637587     -5.749120      9.119429
  N      -3.641797     -2.439971      4.699420
  N      -3.234744     -1.956760      5.802881
  H      -3.272316     -2.481718      6.684307
  H      -2.935670     -0.974298      5.851241
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.907279048544
  N      -3.969539     -4.742999      1.772048
  C      -4.181645     -5.994564      1.088603
  C      -2.912121     -6.879424      1.129656
  N      -2.485255     -7.257569      2.454135
  C      -3.345771     -8.102856      3.240599
  C      -3.964512     -7.400431      4.459869
  N      -4.612153     -6.166297      4.108522
  Mo     -4.012233     -4.085320      3.819232
  N      -2.152235     -4.845061      4.266029
  C      -1.085757     -5.353621      3.436269
  C      -1.223167     -6.839125      3.005265
  H      -0.117939     -5.239925      3.957003
  H      -1.034891     -4.714511      2.544789
  H      -1.022264     -7.477594      3.881009
  H      -0.397013     -7.022899      2.288760
  H      -4.670515     -8.083660      4.961214
  H      -3.163627     -7.206187      5.195000
  H      -4.153072     -8.468307      2.587707
  H      -2.800694     -8.996703      3.608918
  H      -4.465540     -5.834261      0.031835
  H      -5.019281     -6.521628      1.564753
  H      -2.088524     -6.330038      0.647458
  H      -3.110608     -7.775912      0.503943
  C      -3.240652     -3.761877      1.216496
  C      -3.032511     -3.416241     -0.141227
  C      -2.404393     -2.208388     -0.396356
  C      -2.001252     -1.364506      0.657817
  C      -2.194661     -1.795114      1.968756
  C      -1.677795     -1.029245      3.143732
  O      -0.907167     -1.507996      3.964014
  C      -2.176245      0.411482      3.231008
  O      -2.709595      1.063720      2.386127
  Br     -1.818594      1.191209      5.057564
  N      -2.747953     -2.991479      2.222614
  C      -5.917909     -5.940317      4.286247
  C      -6.999073     -6.803038      4.580379
  C      -8.274504     -6.256137      4.604859
  C      -8.482380     -4.908605      4.289435
  C      -7.381355     -4.098452      3.989212
  C      -7.646656     -2.743637      3.457891
  O      -8.761106     -2.214093      3.515710
  C      -6.514996     -2.113162      2.715585
  O      -5.328890     -2.402194      2.783777
  Br     -7.042405     -0.634523      1.568861
  N      -6.125465     -4.600290      4.073400
  C      -2.287313     -5.050511      5.584011
  C      -1.392283     -5.587134      6.533997
  C      -1.863269     -5.791600      7.821554
  C      -3.201420     -5.519195      8.133061
  C      -4.045295     -4.957280      7.165656
  C      -5.485699     -4.815011      7.562869
  O      -5.981881     -5.640187      8.327976
  C      -6.272710     -3.607381      7.096152
  O      -5.853218     -2.658411      6.492626
  Br     -8.157322     -3.664725      7.708729
  N      -3.569645     -4.683048      5.928130
  H      -3.412288     -4.048029     -0.942717
  H      -2.243863     -1.886900     -1.427168
  H      -1.516832     -0.410009      0.460948
  H      -6.829885     -7.861129      4.772923
  H      -9.128446     -6.892827      4.842584
  H      -9.475644     -4.469117      4.233312
  H      -0.370261     -5.833617      6.248920
  H      -1.198423     -6.194037      8.587405
  H      -3.618492     -5.739206      9.113571
  N      -3.672070     -2.440866      4.685465
  N      -3.301549     -1.928812      5.787703
  H      -3.350794     -2.442933      6.674837
  H      -3.016516     -0.941364      5.814874
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.908108418222
  N      -3.957499     -4.744952      1.760026
  C      -4.169919     -5.994811      1.073924
  C      -2.904609     -6.885373      1.124477
  N      -2.487431     -7.261487      2.452133
  C      -3.352012     -8.104684      3.235656
  C      -3.974099     -7.401032      4.452563
  N      -4.620421     -6.166963      4.098126
  Mo     -4.017605     -4.087506      3.808235
  N      -2.148236     -4.843255      4.257922
  C      -1.085383     -5.358499      3.428024
  C      -1.226450     -6.845608      3.007186
  H      -0.116174     -5.244824      3.946236
  H      -1.033943     -4.724760      2.532837
  H      -1.033624     -7.478395      3.888649
  H      -0.396819     -7.038462      2.296982
  H      -4.681628     -8.084450      4.951163
  H      -3.175878     -7.205343      5.190216
  H      -4.158133     -8.468790      2.580635
  H      -2.810726     -8.999838      3.605971
  H      -4.444675     -5.833989      0.014969
  H      -5.012866     -6.518707      1.544313
  H      -2.075979     -6.340157      0.646362
  H      -3.103330     -7.781501      0.498775
  C      -3.220875     -3.766882      1.210036
  C      -2.992014     -3.424584     -0.144301
  C      -2.359478     -2.217822     -0.395506
  C      -1.971014     -1.370470      0.662334
  C      -2.182317     -1.799329      1.971354
  C      -1.684833     -1.032906      3.153237
  O      -0.928755     -1.510427      3.987449
  C      -2.167301      0.413853      3.221866
  O      -2.696618      1.059368      2.369401
  Br     -1.841615      1.194424      5.052220
  N      -2.739358     -2.993706      2.220409
  C      -5.923206     -5.933244      4.287447
  C      -7.006374     -6.790348      4.589816
  C      -8.278167     -6.237086      4.628660
  C      -8.481119     -4.886834      4.321533
  C      -7.379520     -4.082352      4.012082
  C      -7.641348     -2.721264      3.496786
  O      -8.740877     -2.171084      3.597357
  C      -6.527588     -2.109326      2.706153
  O      -5.343438     -2.403864      2.736693
  Br     -7.089931     -0.645662      1.553572
  N      -6.125570     -4.591549      4.077489
  C      -2.280362     -5.045859      5.575958
  C      -1.382089     -5.575923      6.525877
  C      -1.849459     -5.778905      7.814621
  C      -3.188948     -5.516068      8.126733
  C      -4.037526     -4.963425      7.158404
  C      -5.482067     -4.849092      7.553815
  O      -5.963813     -5.695126      8.304589
  C      -6.290057     -3.644495      7.116786
  O      -5.896279     -2.685404      6.511256
  Br     -8.156802     -3.721638      7.781969
  N      -3.564092     -4.682702      5.921898
  H      -3.360430     -4.058820     -0.949163
  H      -2.184115     -1.900121     -1.424724
  H      -1.483661     -0.417092      0.469271
  H      -6.841043     -7.849463      4.778993
  H      -9.133188     -6.869637      4.872325
  H      -9.472617     -4.441950      4.279852
  H      -0.360411     -5.820474      6.238491
  H      -1.182152     -6.175807      8.580976
  H      -3.602816     -5.740899      9.107303
  N      -3.703688     -2.442379      4.671514
  N      -3.367857     -1.901328      5.769786
  H      -3.434581     -2.402797      6.662408
  H      -3.092219     -0.911217      5.775537
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.908876212003
  N      -3.946558     -4.747168      1.749931
  C      -4.159977     -5.995267      1.061179
  C      -2.898050     -6.890324      1.118429
  N      -2.488310     -7.264299      2.448388
  C      -3.355947     -8.106836      3.228955
  C      -3.981313     -7.403043      4.444085
  N      -4.627510     -6.169253      4.087452
  Mo     -4.023241     -4.091582      3.799503
  N      -2.145709     -4.842863      4.250749
  C      -1.085477     -5.362033      3.420479
  C      -1.228070     -6.850653      3.007075
  H      -0.115309     -5.246604      3.936802
  H      -1.034400     -4.732530      2.522291
  H      -1.041676     -7.479181      3.892871
  H      -0.395557     -7.050519      2.302048
  H      -4.690581     -8.086522      4.940102
  H      -3.185670     -7.206638      5.184129
  H      -4.161170     -8.469355      2.571890
  H      -2.817410     -9.003096      3.600178
  H      -4.427996     -5.831592      0.000911
  H      -5.007220     -6.516624      1.526680
  H      -2.065651     -6.348154      0.643347
  H      -3.096588     -7.786526      0.493071
  C      -3.202151     -3.771609      1.206512
  C      -2.952146     -3.433228     -0.144705
  C      -2.314860     -2.228288     -0.391926
  C      -1.941019     -1.377117      0.666824
  C      -2.170884     -1.801498      1.974619
  C      -1.689564     -1.029229      3.159493
  O      -0.960194     -1.506612      4.016876
  C      -2.163365      0.420783      3.205731
  O      -2.670642      1.060549      2.335430
  Br     -1.869722      1.215859      5.034351
  N      -2.732250     -2.995161      2.220497
  C      -5.927522     -5.929088      4.287916
  C      -7.012753     -6.781178      4.597512
  C      -8.280767     -6.220993      4.652145
  C      -8.479097     -4.867853      4.354949
  C      -7.376734     -4.068690      4.035940
  C      -7.634874     -2.701103      3.536330
  O      -8.718864     -2.131827      3.678642
  C      -6.541304     -2.106400      2.699414
  O      -5.360098     -2.408236      2.690864
  Br     -7.138910     -0.654491      1.546893
  N      -6.125452     -4.585893      4.081922
  C      -2.275853     -5.044554      5.568856
  C      -1.374561     -5.569863      6.517961
  C      -1.838824     -5.772540      7.807865
  C      -3.178794     -5.516877      8.121478
  C      -4.031314     -4.969924      7.152965
  C      -5.477564     -4.871993      7.549225
  O      -5.953449     -5.739443      8.279015
  C      -6.295628     -3.666544      7.137156
  O      -5.918548     -2.702700      6.527842
  Br     -8.150203     -3.757598      7.834397
  N      -3.560031     -4.684791      5.916975
  H      -3.308531     -4.070280     -0.952794
  H      -2.124095     -1.915534     -1.419898
  H      -1.450403     -0.425024      0.476520
  H      -6.851110     -7.841649      4.782112
  H      -9.137026     -6.849517      4.901609
  H      -9.468612     -4.417339      4.328513
  H      -0.353059     -5.812385      6.228312
  H      -1.168945     -6.165019      8.574269
  H      -3.589339     -5.744706      9.102687
  N      -3.738559     -2.448954      4.659649
  N      -3.436610     -1.885584      5.757407
  H      -3.526435     -2.376454      6.653173
  H      -3.168979     -0.893867      5.753869
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.909627532195
  N      -3.938260     -4.748488      1.741700
  C      -4.152276     -5.995333      1.050994
  C      -2.892565     -6.893439      1.114172
  N      -2.489224     -7.263815      2.446264
  C      -3.358740     -8.106999      3.223810
  C      -3.988341     -7.403201      4.436748
  N      -4.634506     -6.169803      4.077257
  Mo     -4.030848     -4.093823      3.791711
  N      -2.147549     -4.840255      4.245186
  C      -1.088337     -5.361614      3.415367
  C      -1.229732     -6.851917      3.008453
  H      -0.117876     -5.241696      3.930434
  H      -1.038218     -4.736662      2.514039
  H      -1.048310     -7.477158      3.897510
  H      -0.394834     -7.056865      2.307718
  H      -4.700324     -8.086099      4.929689
  H      -3.195931     -7.206546      5.179862
  H      -4.162656     -8.468924      2.564769
  H      -2.821626     -9.003381      3.596230
  H      -4.414687     -5.828031     -0.010145
  H      -5.003122     -6.514589      1.512057
  H      -2.057553     -6.353337      0.641216
  H      -3.090105     -7.790444      0.489905
  C      -3.186816     -3.775311      1.203993
  C      -2.914472     -3.444714     -0.144766
  C      -2.271138     -2.242781     -0.389820
  C      -1.911063     -1.386178      0.667024
  C      -2.159686     -1.802581      1.974726
  C      -1.688348     -1.025642      3.161289
  O      -0.988776     -1.506496      4.041043
  C      -2.142217      0.430518      3.183871
  O      -2.612837      1.069320      2.291842
  Br     -1.877395      1.240292      5.008448
  N      -2.728125     -2.994061      2.219833
  C      -5.931732     -5.924070      4.287539
  C      -7.018871     -6.771550      4.603847
  C      -8.283042     -6.204834      4.673059
  C      -8.477037     -4.849264      4.385239
  C      -7.374204     -4.054788      4.057194
  C      -7.629129     -2.681281      3.572750
  O      -8.696943     -2.094959      3.755932
  C      -6.556126     -2.100299      2.695764
  O      -5.379630     -2.412199      2.646156
  Br     -7.185305     -0.649810      1.555601
  N      -6.125636     -4.579605      4.084097
  C      -2.275029     -5.040980      5.563497
  C      -1.368868     -5.559067      6.511061
  C      -1.829386     -5.762643      7.802323
  C      -3.170585     -5.519191      8.117103
  C      -4.029133     -4.980616      7.148329
  C      -5.477965     -4.911742      7.544009
  O      -5.937013     -5.801195      8.258375
  C      -6.313323     -3.710011      7.163654
  O      -5.961772     -2.741162      6.545877
  Br     -8.148620     -3.823553      7.905281
  N      -3.560130     -4.687636      5.913718
  H      -3.258605     -4.086050     -0.954770
  H      -2.063853     -1.937804     -1.417019
  H      -1.414955     -0.436943      0.477655
  H      -6.860350     -7.833120      4.784653
  H      -9.140675     -6.829324      4.927817
  H      -9.464489     -4.393566      4.373105
  H      -0.347021     -5.796849      6.218813
  H      -1.155739     -6.149060      8.568559
  H      -3.577444     -5.753391      9.098336
  N      -3.775396     -2.452594      4.646188
  N      -3.502300     -1.861196      5.738271
  H      -3.611524     -2.335940      6.639754
  H      -3.240710     -0.868760      5.721746
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.910393264967
  N      -3.932916     -4.750523      1.736335
  C      -4.146040     -5.996011      1.042731
  C      -2.886404     -6.894358      1.109748
  N      -2.488167     -7.261378      2.443524
  C      -3.357920     -8.108267      3.216843
  C      -3.992721     -7.406742      4.428338
  N      -4.639639     -6.173717      4.066991
  Mo     -4.040503     -4.098093      3.786172
  N      -2.153886     -4.838145      4.241582
  C      -1.093321     -5.358385      3.412700
  C      -1.229889     -6.850086      3.009676
  H      -0.123416     -5.231539      3.927415
  H      -1.044853     -4.737156      2.508857
  H      -1.051622     -7.473871      3.900294
  H      -0.392787     -7.056571      2.312116
  H      -4.707363     -8.089822      4.917205
  H      -3.203896     -7.210401      5.175107
  H      -4.159804     -8.470227      2.555325
  H      -2.820176     -9.004003      3.589497
  H      -4.404476     -5.823935     -0.018650
  H      -4.999066     -6.515019      1.499651
  H      -2.050438     -6.354007      0.638666
  H      -3.081406     -7.792267      0.486077
  C      -3.176195     -3.778097      1.203967
  C      -2.881068     -3.457207     -0.142750
  C      -2.231854     -2.258402     -0.386470
  C      -1.886007     -1.395409      0.667237
  C      -2.153853     -1.802147      1.975118
  C      -1.691299     -1.021397      3.163640
  O      -1.022601     -1.507755      4.064189
  C      -2.107175      0.445486      3.157387
  O      -2.535096      1.083680      2.242677
  Br     -1.879916      1.269124      4.977713
  N      -2.729171     -2.990985      2.220618
  C      -5.934483     -5.925043      4.285566
  C      -7.022696     -6.769540      4.607283
  C      -8.283355     -6.197542      4.691469
  C      -8.474427     -4.839482      4.414067
  C      -7.372050     -4.048269      4.077320
  C      -7.625157     -2.668812      3.609440
  O      -8.678355     -2.070141      3.830574
  C      -6.573483     -2.096634      2.698337
  O      -5.403444     -2.420410      2.605921
  Br     -7.230255     -0.637139      1.582957
  N      -6.125990     -4.579456      4.084865
  C      -2.278442     -5.040550      5.559887
  C      -1.367293     -5.553469      6.504862
  C      -1.825057     -5.760820      7.797004
  C      -3.167294     -5.527680      8.113510
  C      -4.030378     -4.992601      7.145764
  C      -5.480509     -4.939668      7.540036
  O      -5.939529     -5.859315      8.216197
  C      -6.315088     -3.729969      7.194892
  O      -5.965126     -2.747671      6.596022
  Br     -8.143431     -3.857322      7.947710
  N      -3.563861     -4.693468      5.912774
  H      -3.212146     -4.103901     -0.953950
  H      -2.007604     -1.962592     -1.412959
  H      -1.384463     -0.449080      0.478595
  H      -6.865999     -7.832099      4.783723
  H      -9.141838     -6.818925      4.951044
  H      -9.460026     -4.379532      4.416430
  H      -0.344987     -5.785926      6.210074
  H      -1.147933     -6.143137      8.562323
  H      -3.570733     -5.767504      9.094790
  N      -3.816117     -2.457933      4.634588
  N      -3.566867     -1.834175      5.715972
  H      -3.694753     -2.286376      6.626007
  H      -3.310919     -0.841291      5.683317
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.911174033314
  N      -3.928359     -4.751030      1.731711
  C      -4.140284     -5.995673      1.035666
  C      -2.880648     -6.893728      1.106515
  N      -2.487180     -7.257714      2.442435
  C      -3.357506     -8.108541      3.211471
  C      -3.998108     -7.410090      4.421358
  N      -4.645117     -6.177128      4.058322
  Mo     -4.049277     -4.100690      3.781467
  N      -2.159915     -4.834130      4.239310
  C      -1.097558     -5.353454      3.411602
  C      -1.230072     -6.846153      3.012037
  H      -0.128020     -5.220691      3.925722
  H      -1.050481     -4.735444      2.505519
  H      -1.054616     -7.468676      3.904046
  H      -0.390731     -7.053655      2.317376
  H      -4.714396     -8.094383      4.906161
  H      -3.212832     -7.213553      5.172010
  H      -4.156329     -8.471101      2.546548
  H      -2.818835     -9.003619      3.584664
  H      -4.395757     -5.821059     -0.026080
  H      -4.994891     -6.514431      1.489724
  H      -2.043655     -6.353638      0.636906
  H      -3.073268     -7.792791      0.483550
  C      -3.167409     -3.779853      1.202832
  C      -2.851112     -3.469729     -0.142351
  C      -2.195505     -2.274595     -0.386529
  C      -1.861409     -1.405259      0.664251
  C      -2.146982     -1.802003      1.972033
  C      -1.688399     -1.018277      3.160080
  O      -1.054688     -1.513567      4.081133
  C      -2.067577      0.458279      3.133718
  O      -2.452065      1.101395      2.202506
  Br     -1.870998      1.287874      4.952381
  N      -2.730303     -2.986742      2.219103
  C      -5.937998     -5.925557      4.284207
  C      -7.027960     -6.766032      4.611527
  C      -8.284860     -6.188036      4.709208
  C      -8.472217     -4.826977      4.441243
  C      -7.369418     -4.039732      4.096983
  C      -7.619292     -2.654576      3.644516
  O      -8.658948     -2.045704      3.899004
  C      -6.589405     -2.090084      2.701274
  O      -5.428221     -2.427563      2.566068
  Br     -7.270765     -0.619383      1.613279
  N      -6.126713     -4.578404      4.086401
  C      -2.281347     -5.037126      5.557362
  C      -1.364450     -5.544634      6.500400
  C      -1.819190     -5.755350      7.793047
  C      -3.163572     -5.534042      8.110631
  C      -4.031405     -5.004624      7.143787
  C      -5.483628     -4.976482      7.534833
  O      -5.932063     -5.920199      8.185299
  C      -6.326205     -3.766005      7.222661
  O      -5.987972     -2.775112      6.630118
  Br     -8.142352     -3.909191      7.999162
  N      -3.567502     -4.697239      5.912729
  H      -3.170559     -4.122332     -0.953599
  H      -1.955350     -1.988661     -1.412348
  H      -1.353690     -0.462158      0.476253
  H      -6.874202     -7.829739      4.783862
  H      -9.144405     -6.806092      4.973473
  H      -9.455455     -4.362227      4.457015
  H      -0.341249     -5.770863      6.203930
  H      -1.138172     -6.133138      8.557277
  H      -3.564665     -5.780853      9.091236
  N      -3.856423     -2.462588      4.621897
  N      -3.628051     -1.806583      5.689352
  H      -3.780823     -2.230060      6.609167
  H      -3.376220     -0.813908      5.637492
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.911999330650
  N      -3.925229     -4.750020      1.730297
  C      -4.135172     -5.993764      1.030851
  C      -2.874955     -6.890524      1.104487
  N      -2.485836     -7.253050      2.442633
  C      -3.356391     -8.109700      3.206196
  C      -4.003901     -7.416942      4.415160
  N      -4.650422     -6.183465      4.051682
  Mo     -4.057632     -4.104157      3.779522
  N      -2.167261     -4.829590      4.238937
  C      -1.101796     -5.346767      3.412676
  C      -1.230221     -6.840035      3.015399
  H      -0.132824     -5.208826      3.926467
  H      -1.056005     -4.730882      2.505064
  H      -1.056905     -7.461945      3.908246
  H      -0.388612     -7.046973      2.323079
  H      -4.720572     -8.104327      4.895005
  H      -3.222360     -7.220137      5.170175
  H      -4.150680     -8.473217      2.536399
  H      -2.815691     -9.003989      3.579090
  H      -4.388900     -5.817835     -0.031080
  H      -4.990448     -6.513138      1.482891
  H      -2.037084     -6.350390      0.636570
  H      -3.064974     -7.790423      0.481587
  C      -3.161625     -3.779798      1.203008
  C      -2.825251     -3.481000     -0.140863
  C      -2.163039     -2.290002     -0.387640
  C      -1.839503     -1.413973      0.660552
  C      -2.141662     -1.800746      1.967885
  C      -1.685054     -1.013875      3.153322
  O      -1.091490     -1.520193      4.095649
  C      -2.015955      0.474333      3.107790
  O      -2.351809      1.126452      2.163540
  Br     -1.848191      1.306383      4.926386
  N      -2.733151     -2.980408      2.217888
  C      -5.941744     -5.930315      4.283399
  C      -7.033693     -6.766508      4.615647
  C      -8.286857     -6.183103      4.725499
  C      -8.470839     -4.819073      4.465988
  C      -7.367615     -4.035586      4.115212
  C      -7.616040     -2.646187      3.675511
  O      -8.643031     -2.029734      3.962402
  C      -6.606858     -2.084282      2.706589
  O      -5.456485     -2.436313      2.529501
  Br     -7.306773     -0.594314      1.654739
  N      -6.128124     -4.581298      4.088648
  C      -2.285162     -5.034657      5.556327
  C      -1.362353     -5.539000      6.497158
  C      -1.814239     -5.754746      7.789555
  C      -3.161214     -5.544105      8.108451
  C      -4.032701     -5.018747      7.143524
  C      -5.486891     -5.012322      7.530355
  O      -5.927987     -5.978749      8.152486
  C      -6.333766     -3.799489      7.250050
  O      -6.001433     -2.799737      6.668100
  Br     -8.141519     -3.952989      8.041494
  N      -3.572022     -4.702442      5.914422
  H      -3.134014     -4.140172     -0.951127
  H      -1.908041     -2.014859     -1.412847
  H      -1.326117     -0.473795      0.473512
  H      -6.883372     -7.831420      4.784022
  H      -9.147091     -6.798450      4.994091
  H      -9.451776     -4.350057      4.493481
  H      -0.338020     -5.758574      6.199689
  H      -1.129317     -6.129590      8.551844
  H      -3.561028     -5.798125      9.087893
  N      -3.898645     -2.467891      4.611456
  N      -3.688398     -1.771335      5.656072
  H      -3.864693     -2.154345      6.589771
  H      -3.440572     -0.779871      5.574177
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.912817602206
  N      -3.922251     -4.747590      1.730311
  C      -4.129994     -5.990383      1.027192
  C      -2.869473     -6.886101      1.103255
  N      -2.484385     -7.248780      2.443237
  C      -3.354503     -8.112095      3.200903
  C      -4.009742     -7.426701      4.409402
  N      -4.656046     -6.192680      4.046616
  Mo     -4.064689     -4.108640      3.779077
  N      -2.173195     -4.825072      4.239042
  C      -1.104911     -5.339804      3.413616
  C      -1.230456     -6.833438      3.018328
  H      -0.136352     -5.198621      3.927056
  H      -1.060311     -4.724927      2.505243
  H      -1.058847     -7.454350      3.912208
  H      -0.386734     -7.039686      2.328082
  H      -4.725359     -8.118880      4.883798
  H      -3.231961     -7.229220      5.168685
  H      -4.143401     -8.477047      2.525593
  H      -2.810986     -9.005343      3.572757
  H      -4.382274     -5.814288     -0.034931
  H      -4.985543     -6.510764      1.477638
  H      -2.030239     -6.346306      0.637547
  H      -3.057324     -7.786224      0.479948
  C      -3.156836     -3.778125      1.203400
  C      -2.802402     -3.489411     -0.138530
  C      -2.133818     -2.302489     -0.388690
  C      -1.819378     -1.420292      0.657686
  C      -2.136479     -1.798642      1.964237
  C      -1.681500     -1.009604      3.146651
  O      -1.133676     -1.526457      4.111646
  C      -1.957120      0.489651      3.082604
  O      -2.241194      1.151962      2.128435
  Br     -1.820837      1.321768      4.903746
  N      -2.735939     -2.973097      2.216714
  C      -5.946017     -5.938417      4.283209
  C      -7.040120     -6.769977      4.620147
  C      -8.289526     -6.181415      4.741542
  C      -8.470070     -4.814427      4.490118
  C      -7.366316     -4.034777      4.133416
  C      -7.612884     -2.640771      3.706601
  O      -8.628403     -2.019120      4.021894
  C      -6.625600     -2.079832      2.712380
  O      -5.488105     -2.446285      2.493820
  Br     -7.342486     -0.568966      1.699396
  N      -6.130495     -4.587465      4.092036
  C      -2.287907     -5.032908      5.555611
  C      -1.360415     -5.535735      6.494635
  C      -1.809924     -5.756940      7.786196
  C      -3.159235     -5.554963      8.106321
  C      -4.032768     -5.032107      7.143575
  C      -5.488820     -5.041873      7.525845
  O      -5.926996     -6.027007      8.119844
  C      -6.337498     -3.825350      7.274859
  O      -6.008405     -2.816482      6.706093
  Br     -8.139741     -3.987401      8.075240
  N      -3.575389     -4.707571      5.916095
  H      -3.101829     -4.154895     -0.947329
  H      -1.865429     -2.037666     -1.413044
  H      -1.300845     -0.482823      0.471891
  H      -6.893983     -7.836143      4.784673
  H      -9.150022     -6.794477      5.014470
  H      -9.448651     -4.341431      4.528947
  H      -0.334834     -5.748929      6.197030
  H      -1.121774     -6.130065      8.546416
  H      -3.558555     -5.815379      9.084379
  N      -3.941491     -2.475911      4.602520
  N      -3.750343     -1.735274      5.618899
  H      -3.949711     -2.073827      6.565680
  H      -3.506287     -0.746817      5.500028
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.913645491437
  N      -3.917361     -4.744446      1.731343
  C      -4.124076     -5.986066      1.024720
  C      -2.864499     -6.882573      1.102782
  N      -2.483240     -7.246976      2.443895
  C      -3.352780     -8.116514      3.195844
  C      -4.015834     -7.438685      4.404109
  N      -4.661909     -6.204123      4.042715
  Mo     -4.068470     -4.114686      3.779415
  N      -2.175529     -4.822663      4.238572
  C      -1.105725     -5.335808      3.413222
  C      -1.230648     -6.829889      3.020373
  H      -0.137340     -5.193718      3.926469
  H      -1.061758     -4.721341      2.504572
  H      -1.060872     -7.448912      3.915929
  H      -0.385214     -7.036831      2.332107
  H      -4.730117     -8.136084      4.872787
  H      -3.241679     -7.240723      5.167395
  H      -4.136489     -8.482666      2.515158
  H      -2.806648     -9.008876      3.566126
  H      -4.374699     -5.809600     -0.037558
  H      -4.980202     -6.506916      1.473631
  H      -2.023015     -6.344105      0.639697
  H      -3.051664     -7.782121      0.478656
  C      -3.149933     -3.775984      1.204320
  C      -2.779749     -3.495165     -0.134752
  C      -2.105530     -2.311774     -0.387952
  C      -1.799326     -1.424186      0.656923
  C      -2.129392     -1.796081      1.962682
  C      -1.681156     -1.003759      3.142997
  O      -1.178638     -1.525470      4.130877
  C      -1.909122      0.502597      3.060633
  O      -2.141242      1.172319      2.097901
  Br     -1.815897      1.336346      4.885654
  N      -2.735702     -2.966253      2.216476
  C      -5.950377     -5.947761      4.283449
  C      -7.047160     -6.774033      4.624774
  C      -8.292539     -6.180006      4.757117
  C      -8.469000     -4.810500      4.513119
  C      -7.364502     -4.035203      4.150420
  C      -7.608773     -2.636689      3.734928
  O      -8.609907     -2.008340      4.080114
  C      -6.642838     -2.075703      2.716798
  O      -5.519986     -2.456525      2.458619
  Br     -7.373602     -0.542814      1.743654
  N      -6.132678     -4.595007      4.095719
  C      -2.287880     -5.033807      5.554416
  C      -1.357767     -5.537035      6.491754
  C      -1.805668     -5.764229      7.782168
  C      -3.156427     -5.568381      8.103377
  C      -4.030343     -5.045332      7.142860
  C      -5.487926     -5.064149      7.521005
  O      -5.928521     -6.063792      8.087463
  C      -6.334491     -3.840697      7.299735
  O      -6.006172     -2.822170      6.747277
  Br     -8.132832     -4.009956      8.106306
  N      -3.575718     -4.713526      5.916667
  H      -3.071223     -4.166058     -0.942183
  H      -1.825663     -2.055830     -1.411268
  H      -1.277192     -0.488701      0.472156
  H      -6.906257     -7.841514      4.785746
  H      -9.153309     -6.790692      5.034308
  H      -9.445167     -4.333608      4.562574
  H      -0.331065     -5.744886      6.194356
  H      -1.115490     -6.137512      8.540430
  H      -3.555732     -5.834435      9.079973
  N      -3.981423     -2.485815      4.594825
  N      -3.813517     -1.696770      5.577030
  H      -4.041018     -1.987932      6.533615
  H      -3.571415     -0.713962      5.414918
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.914557437800
  N      -3.910031     -4.739893      1.734860
  C      -4.117726     -5.980267      1.025509
  C      -2.860740     -6.880106      1.104514
  N      -2.482611     -7.248335      2.445616
  C      -3.351461     -8.123375      3.192295
  C      -4.022493     -7.453272      4.400653
  N      -4.668037     -6.218132      4.041291
  Mo     -4.066743     -4.122410      3.781609
  N      -2.172461     -4.823422      4.238023
  C      -1.102863     -5.336125      3.411726
  C      -1.230469     -6.830724      3.021770
  H      -0.134218     -5.196386      3.924858
  H      -1.058774     -4.721221      2.503470
  H      -1.062287     -7.446834      3.919631
  H      -0.384268     -7.040187      2.334895
  H      -4.735354     -8.156302      4.863052
  H      -3.251833     -7.255373      5.167756
  H      -4.130384     -8.490440      2.506549
  H      -2.803006     -9.015016      3.560453
  H      -4.366795     -5.803173     -0.036790
  H      -4.974729     -6.500654      1.473364
  H      -2.016007     -6.344443      0.644143
  H      -3.049725     -7.778044      0.479147
  C      -3.140510     -3.772854      1.206407
  C      -2.758246     -3.497162     -0.129000
  C      -2.078688     -2.316877     -0.384747
  C      -1.778610     -1.425237      0.658787
  C      -2.119362     -1.792432      1.964070
  C      -1.684362     -0.995369      3.143598
  O      -1.224479     -1.515496      4.154094
  C      -1.875806      0.514262      3.042138
  O      -2.056786      1.188599      2.072351
  Br     -1.839345      1.352701      4.871697
  N      -2.731081     -2.959586      2.217760
  C      -5.954728     -5.958195      4.284307
  C      -7.055017     -6.778712      4.628820
  C      -8.296327     -6.179392      4.770446
  C      -8.468018     -4.807900      4.533386
  C      -7.362315     -4.037223      4.165901
  C      -7.604605     -2.634077      3.761598
  O      -8.591955     -2.000939      4.133299
  C      -6.659952     -2.071078      2.720757
  O      -5.552777     -2.464640      2.425569
  Br     -7.402907     -0.514539      1.789922
  N      -6.134566     -4.603778      4.099886
  C      -2.283556     -5.038884      5.553025
  C      -1.353561     -5.545436      6.488628
  C      -1.801238     -5.779898      7.777288
  C      -3.152572     -5.587021      8.099087
  C      -4.024504     -5.059433      7.141004
  C      -5.483371     -5.078628      7.514721
  O      -5.934155     -6.088514      8.052671
  C      -6.322383     -3.843550      7.324452
  O      -5.990496     -2.813561      6.795380
  Br     -8.120643     -4.019881      8.129219
  N      -3.571542     -4.721176      5.915956
  H      -3.044345     -4.171890     -0.935339
  H      -1.789878     -2.067990     -1.407032
  H      -1.253962     -0.491386      0.474245
  H      -6.920480     -7.847558      4.786495
  H      -9.157427     -6.787890      5.051049
  H      -9.441849     -4.327367      4.592393
  H      -0.325872     -5.749236      6.191883
  H      -1.110835     -6.156222      8.533737
  H      -3.552781     -5.858307      9.073854
  N      -4.016406     -2.497003      4.588296
  N      -3.876259     -1.651162      5.525949
  H      -4.133840     -1.890453      6.489459
  H      -3.633617     -0.678604      5.310078
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.915528261212
  N      -3.902547     -4.734854      1.739130
  C      -4.112347     -5.974312      1.028829
  C      -2.858293     -6.878523      1.108020
  N      -2.482109     -7.250395      2.447850
  C      -3.349420     -8.129974      3.190564
  C      -4.028190     -7.466267      4.398827
  N      -4.674561     -6.231437      4.041113
  Mo     -4.063017     -4.129990      3.783987
  N      -2.165502     -4.825661      4.237110
  C      -1.097944     -5.338462      3.408778
  C      -1.229248     -6.833901      3.022355
  H      -0.128626     -5.201706      3.921460
  H      -1.053855     -4.723322      2.500852
  H      -1.061964     -7.446361      3.922794
  H      -0.383389     -7.047474      2.336207
  H      -4.740442     -8.174125      4.854882
  H      -3.261035     -7.268739      5.169418
  H      -4.125008     -8.498234      2.501518
  H      -2.798722     -9.020489      3.556946
  H      -4.359618     -5.795307     -0.033387
  H      -4.970390     -6.493690      1.475675
  H      -2.010630     -6.345770      0.649598
  H      -3.050591     -7.774476      0.481502
  C      -3.130798     -3.768984      1.209329
  C      -2.738669     -3.496838     -0.121770
  C      -2.052626     -2.319820     -0.377712
  C      -1.756188     -1.426051      0.663377
  C      -2.107605     -1.787789      1.968844
  C      -1.686505     -0.987415      3.150162
  O      -1.271699     -1.502683      4.183324
  C      -1.841374      0.522838      3.024555
  O      -1.967791      1.194780      2.044968
  Br     -1.868329      1.376544      4.852885
  N      -2.725153     -2.953005      2.220573
  C      -5.959187     -5.966676      4.285098
  C      -7.062629     -6.782982      4.631606
  C      -8.300614     -6.179978      4.781273
  C      -8.468389     -4.807201      4.551254
  C      -7.362067     -4.039961      4.179648
  C      -7.603843     -2.632019      3.787162
  O      -8.574925     -1.993824      4.186619
  C      -6.679587     -2.064687      2.725035
  O      -5.588894     -2.468431      2.394483
  Br     -7.434991     -0.484673      1.838032
  N      -6.137456     -4.611162      4.103170
  C      -2.276289     -5.045738      5.551326
  C      -1.347959     -5.555691      6.484925
  C      -1.796247     -5.797896      7.771959
  C      -3.147268     -5.607592      8.093748
  C      -4.016777     -5.073534      7.137539
  C      -5.476143     -5.090344      7.506881
  O      -5.939993     -6.109285      8.014315
  C      -6.305125     -3.842130      7.350934
  O      -5.968019     -2.798416      6.852669
  Br     -8.104474     -4.030788      8.149933
  N      -3.564453     -4.729365      5.914059
  H      -3.021234     -4.173452     -0.927869
  H      -1.755351     -2.076595     -1.398765
  H      -1.226912     -0.495392      0.477746
  H      -6.933161     -7.852895      4.786262
  H      -9.161895     -6.786989      5.064116
  H      -9.440478     -4.324317      4.619099
  H      -0.319536     -5.755776      6.188224
  H      -1.106840     -6.177995      8.527308
  H      -3.547805     -5.884340      9.066750
  N      -4.050039     -2.508277      4.580311
  N      -3.946717     -1.603381      5.467951
  H      -4.236787     -1.796579      6.432174
  H      -3.702762     -0.644851      5.198397
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.916515806191
  N      -3.895984     -4.730051      1.745255
  C      -4.109651     -5.968833      1.035514
  C      -2.858325     -6.877813      1.112903
  N      -2.481932     -7.253059      2.450403
  C      -3.347433     -8.135883      3.190813
  C      -4.032279     -7.476826      4.399175
  N      -4.680197     -6.242793      4.042761
  Mo     -4.056235     -4.137753      3.786755
  N      -2.154005     -4.829470      4.235202
  C      -1.090195     -5.343837      3.404155
  C      -1.226560     -6.840274      3.022019
  H      -0.119539     -5.210039      3.915453
  H      -1.046220     -4.729485      2.495836
  H      -1.059893     -7.448972      3.924958
  H      -0.382356     -7.059888      2.335787
  H      -4.744938     -8.188140      4.849500
  H      -3.268089     -7.280298      5.172665
  H      -4.121743     -8.504942      2.500516
  H      -2.795082     -9.025382      3.555891
  H      -4.356065     -5.786313     -0.026244
  H      -4.968546     -6.486457      1.482252
  H      -2.008937     -6.347645      0.654542
  H      -3.055726     -7.771567      0.485231
  C      -3.121847     -3.764634      1.214241
  C      -2.722651     -3.494253     -0.112865
  C      -2.028823     -2.320532     -0.365591
  C      -1.733046     -1.427646      0.672781
  C      -2.094793     -1.783398      1.978808
  C      -1.687436     -0.981423      3.164776
  O      -1.313999     -1.491378      4.216709
  C      -1.809078      0.527419      3.014484
  O      -1.881531      1.192053      2.024360
  Br     -1.893058      1.404223      4.835404
  N      -2.718376     -2.947658      2.226286
  C      -5.962808     -5.972536      4.285461
  C      -7.068525     -6.787534      4.631678
  C      -8.304675     -6.183353      4.787195
  C      -8.470085     -4.809558      4.564465
  C      -7.363659     -4.043822      4.190659
  C      -7.607384     -2.631104      3.811815
  O      -8.564102     -1.990909      4.236301
  C      -6.703377     -2.057462      2.729315
  O      -5.628369     -2.467708      2.366526
  Br     -7.472896     -0.456111      1.885562
  N      -6.140586     -4.616537      4.105291
  C      -2.265354     -5.054247      5.548964
  C      -1.339700     -5.568350      6.480348
  C      -1.789754     -5.817572      7.766013
  C      -3.139838     -5.627310      8.087280
  C      -4.006674     -5.084776      7.132495
  C      -5.465584     -5.096250      7.498349
  O      -5.943392     -6.122900      7.976204
  C      -6.281652     -3.834499      7.376621
  O      -5.936419     -2.777713      6.912738
  Br     -8.084895     -4.035901      8.163006
  N      -3.553505     -4.736614      5.910966
  H      -3.003908     -4.169986     -0.920204
  H      -1.723860     -2.080775     -1.385265
  H      -1.196776     -0.501637      0.485710
  H      -6.941522     -7.858241      4.782833
  H      -9.166069     -6.789966      5.070411
  H      -9.441136     -4.325673      4.640173
  H      -0.310967     -5.766003      6.183021
  H      -1.102683     -6.202569      8.520964
  H      -3.540485     -5.908615      9.058861
  N      -4.082229     -2.517017      4.569404
  N      -4.025744     -1.552303      5.400442
  H      -4.348042     -1.705316      6.361081
  H      -3.777812     -0.611292      5.080520
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.917477044235
  N      -3.892217     -4.726347      1.751760
  C      -4.109299     -5.964290      1.041961
  C      -2.859260     -6.876152      1.117174
  N      -2.481934     -7.253323      2.453010
  C      -3.345930     -8.139416      3.191356
  C      -4.035305     -7.484252      4.399888
  N      -4.684113     -6.250480      4.044525
  Mo     -4.050608     -4.144453      3.789187
  N      -2.143168     -4.831766      4.233439
  C      -1.082649     -5.348421      3.400299
  C      -1.223387     -6.845495      3.022347
  H      -0.110407     -5.215434      3.909258
  H      -1.039210     -4.736254      2.490478
  H      -1.058113     -7.451782      3.926996
  H      -0.380918     -7.071170      2.335974
  H      -4.749024     -8.197973      4.845033
  H      -3.273890     -7.289113      5.176370
  H      -4.119413     -8.508977      2.500211
  H      -2.792107     -9.028085      3.555715
  H      -4.355394     -5.777908     -0.019226
  H      -4.968807     -6.480334      1.488792
  H      -2.009675     -6.347349      0.657546
  H      -3.060823     -7.768414      0.488579
  C      -3.115896     -3.760742      1.220369
  C      -2.709015     -3.493280     -0.104048
  C      -2.006223     -2.323599     -0.352739
  C      -1.710692     -1.432298      0.683293
  C      -2.083743     -1.780664      1.989357
  C      -1.685511     -0.977520      3.178972
  O      -1.353847     -1.485662      4.245988
  C      -1.770126      0.530378      3.009198
  O      -1.790289      1.187376      2.010804
  Br     -1.901476      1.429175      4.818301
  N      -2.714414     -2.943080      2.233374
  C      -5.965367     -5.975726      4.285229
  C      -7.072301     -6.791336      4.630274
  C      -8.307566     -6.187364      4.790367
  C      -8.471828     -4.812055      4.574766
  C      -7.365649     -4.046723      4.199653
  C      -7.612229     -2.629684      3.835253
  O      -8.553251     -1.987461      4.287459
  C      -6.727927     -2.049118      2.734444
  O      -5.669552     -2.466205      2.339547
  Br     -7.507718     -0.425639      1.935540
  N      -6.143062     -4.619378      4.105963
  C      -2.254414     -5.060843      5.546730
  C      -1.329555     -5.578686      6.475813
  C      -1.780912     -5.833265      7.760491
  C      -3.130621     -5.642647      8.081700
  C      -3.996084     -5.093317      7.128503
  C      -5.454636     -5.102991      7.491937
  O      -5.940596     -6.138609      7.942712
  C      -6.259413     -3.831846      7.401864
  O      -5.905564     -2.765131      6.968012
  Br     -8.066488     -4.041728      8.175984
  N      -3.542075     -4.741781      5.909163
  H      -2.988997     -4.167644     -0.913006
  H      -1.692679     -2.087678     -1.370917
  H      -1.165400     -0.511789      0.495976
  H      -6.945263     -7.862595      4.777692
  H      -9.169247     -6.793982      5.072922
  H      -9.442005     -4.327514      4.657539
  H      -0.300796     -5.774452      6.177268
  H      -1.095439     -6.222422      8.514832
  H      -3.531031     -5.927855      9.052289
  N      -4.118688     -2.523507      4.554788
  N      -4.114737     -1.508175      5.328951
  H      -4.469457     -1.624902      6.282960
  H      -3.861601     -0.583952      4.969700
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.918516616330
  N      -3.891106     -4.725457      1.760909
  C      -4.112450     -5.962537      1.051571
  C      -2.862360     -6.876094      1.121956
  N      -2.481367     -7.254263      2.455472
  C      -3.344236     -8.141974      3.193919
  C      -4.035503     -7.487901      4.402758
  N      -4.684709     -6.254144      4.047688
  Mo     -4.040467     -4.152536      3.791336
  N      -2.125929     -4.837091      4.229569
  C      -1.069766     -5.357817      3.394534
  C      -1.217212     -6.855052      3.021149
  H      -0.095019     -5.225134      3.899474
  H      -1.026947     -4.749372      2.481985
  H      -1.053971     -7.460186      3.926698
  H      -0.378095     -7.089010      2.333602
  H      -4.751523     -8.201919      4.844084
  H      -3.276227     -7.294696      5.181682
  H      -4.118896     -8.511707      2.504030
  H      -2.789770     -9.030003      3.558682
  H      -4.359668     -5.771169     -0.008543
  H      -4.971961     -6.476803      1.499691
  H      -2.014932     -6.347356      0.658306
  H      -3.069127     -7.766937      0.492463
  C      -3.113742     -3.758264      1.229681
  C      -2.705201     -3.490310     -0.093699
  C      -1.992983     -2.323870     -0.333931
  C      -1.693463     -1.439037      0.702317
  C      -2.074612     -1.782378      2.008185
  C      -1.682541     -0.982484      3.204967
  O      -1.380081     -1.495159      4.278389
  C      -1.738564      0.524427      3.025840
  O      -1.717196      1.174914      2.021704
  Br     -1.897920      1.438927      4.822658
  N      -2.711930     -2.943816      2.245332
  C      -5.965446     -5.975909      4.282677
  C      -7.071526     -6.797307      4.621874
  C      -8.308706     -6.198326      4.781950
  C      -8.474747     -4.821469      4.574189
  C      -7.369708     -4.052794      4.202446
  C      -7.623867     -2.631714      3.856199
  O      -8.554421     -1.993766      4.332927
  C      -6.758473     -2.039518      2.741237
  O      -5.713642     -2.457890      2.318944
  Br     -7.550223     -0.396270      1.986760
  N      -6.144636     -4.620048      4.103105
  C      -2.238002     -5.069689      5.542856
  C      -1.314851     -5.592547      6.470445
  C      -1.769770     -5.849739      7.754274
  C      -3.118721     -5.652916      8.075001
  C      -3.981794     -5.095026      7.122742
  C      -5.439458     -5.092463      7.486205
  O      -5.936388     -6.132029      7.918948
  C      -6.224492     -3.809668      7.417413
  O      -5.852517     -2.739670      7.007404
  Br     -8.038883     -4.009191      8.176055
  N      -3.524401     -4.745189      5.905596
  H      -2.988022     -4.158669     -0.906536
  H      -1.673925     -2.087090     -1.350599
  H      -1.137583     -0.524506      0.516626
  H      -6.939191     -7.868597      4.764488
  H      -9.170598     -6.807036      5.059855
  H      -9.445252     -4.338325      4.661599
  H      -0.286487     -5.788801      6.170822
  H      -1.087556     -6.243971      8.509091
  H      -3.519257     -5.937871      9.045729
  N      -4.152724     -2.524301      4.535223
  N      -4.212992     -1.463250      5.247231
  H      -4.593251     -1.548656      6.194555
  H      -3.958048     -0.554687      4.854148
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.919624241073
  N      -3.892533     -4.727192      1.767479
  C      -4.115289     -5.963429      1.057055
  C      -2.863349     -6.875502      1.126142
  N      -2.480746     -7.250981      2.459910
  C      -3.343565     -8.140385      3.197759
  C      -4.036786     -7.486233      4.405396
  N      -4.684049     -6.251253      4.048868
  Mo     -4.035061     -4.157063      3.790815
  N      -2.113149     -4.837290      4.227114
  C      -1.059023     -5.362192      3.392317
  C      -1.211927     -6.859237      3.023717
  H      -0.082160     -5.227205      3.892903
  H      -1.016949     -4.758855      2.475923
  H      -1.052753     -7.464343      3.929883
  H      -0.374943     -7.100838      2.336185
  H      -4.755430     -8.199598      4.843544
  H      -3.280435     -7.294111      5.187551
  H      -4.117484     -8.511110      2.507561
  H      -2.788429     -9.027425      3.564440
  H      -4.362582     -5.769682     -0.002606
  H      -4.974868     -6.476833      1.505634
  H      -2.018551     -6.345982      0.658768
  H      -3.071426     -7.766920      0.497151
  C      -3.114202     -3.758749      1.237471
  C      -2.701103     -3.494258     -0.086170
  C      -1.980241     -2.331607     -0.321270
  C      -1.679978     -1.450006      0.715956
  C      -2.070200     -1.786986      2.020725
  C      -1.679847     -0.987541      3.219607
  O      -1.412970     -1.506269      4.299579
  C      -1.694388      0.519748      3.035562
  O      -1.629522      1.163836      2.027504
  Br     -1.876750      1.445934      4.816690
  N      -2.714702     -2.945679      2.254874
  C      -5.965328     -5.970936      4.279369
  C      -7.070561     -6.796264      4.614700
  C      -8.308758     -6.200060      4.774933
  C      -8.475163     -4.820696      4.573937
  C      -7.370615     -4.050555      4.204127
  C      -7.627089     -2.624469      3.877305
  O      -8.541948     -1.987118      4.383912
  C      -6.782114     -2.023470      2.747868
  O      -5.756520     -2.450032      2.292144
  Br     -7.574100     -0.354226      2.044914
  N      -6.144561     -4.615120      4.097787
  C      -2.224659     -5.070324      5.540331
  C      -1.299881     -5.595218      6.467650
  C      -1.756466     -5.853862      7.750507
  C      -3.106671     -5.657726      8.070411
  C      -3.969378     -5.096680      7.119471
  C      -5.428818     -5.103568      7.479195
  O      -5.922492     -6.158992      7.879687
  C      -6.207752     -3.820159      7.449499
  O      -5.827206     -2.740536      7.073254
  Br     -8.026319     -4.030973      8.193105
  N      -3.509442     -4.743811      5.905163
  H      -2.984591     -4.159447     -0.901226
  H      -1.654418     -2.096665     -1.336471
  H      -1.115225     -0.540067      0.533524
  H      -6.933165     -7.867409      4.753943
  H      -9.171720     -6.809093      5.049301
  H      -9.444862     -4.336922      4.666566
  H      -0.271620     -5.790873      6.167415
  H      -1.074925     -6.250126      8.505061
  H      -3.507614     -5.946168      9.040078
  N      -4.191186     -2.524508      4.508404
  N      -4.313427     -1.432988      5.164424
  H      -4.719526     -1.484446      6.103448
  H      -4.055519     -0.536361      4.748168
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.920836529207
  N      -3.896943     -4.733158      1.777548
  C      -4.120545     -5.967529      1.063710
  C      -2.865522     -6.876442      1.128948
  N      -2.479094     -7.250345      2.462830
  C      -3.342399     -8.140626      3.201201
  C      -4.034924     -7.485492      4.408289
  N      -4.677913     -6.247643      4.051053
  Mo     -4.023494     -4.166328      3.791647
  N      -2.093603     -4.843231      4.223625
  C      -1.041590     -5.372787      3.389128
  C      -1.204203     -6.868289      3.022817
  H      -0.061836     -5.238204      3.884067
  H      -1.000062     -4.773298      2.469497
  H      -1.049724     -7.475691      3.928231
  H      -0.370800     -7.118005      2.333692
  H      -4.755788     -8.197493      4.844712
  H      -3.280469     -7.294968      5.192924
  H      -4.115638     -8.512011      2.510675
  H      -2.786731     -9.027085      3.569256
  H      -4.369740     -5.771855      0.005002
  H      -4.979012     -6.481629      1.513488
  H      -2.024583     -6.345060      0.657031
  H      -3.074341     -7.768268      0.500014
  C      -3.120385     -3.760981      1.249380
  C      -2.713739     -3.492463     -0.076310
  C      -1.986808     -2.331235     -0.303945
  C      -1.680464     -1.458942      0.741210
  C      -2.072271     -1.798282      2.043992
  C      -1.679804     -1.004310      3.245796
  O      -1.430310     -1.536501      4.323785
  C      -1.666100      0.505090      3.074045
  O      -1.574746      1.152864      2.068871
  Br     -1.855889      1.421251      4.848918
  N      -2.720929     -2.955866      2.270948
  C      -5.961718     -5.969138      4.272970
  C      -7.064472     -6.801599      4.599181
  C      -8.305896     -6.212254      4.754387
  C      -8.475098     -4.830860      4.560449
  C      -7.371647     -4.055930      4.197957
  C      -7.636120     -2.626066      3.891745
  O      -8.543093     -1.997990      4.424424
  C      -6.809770     -2.008229      2.757434
  O      -5.798673     -2.436255      2.274223
  Br     -7.600152     -0.313857      2.108114
  N      -6.142439     -4.613772      4.089151
  C      -2.205951     -5.075533      5.536885
  C      -1.281909     -5.605151      6.466396
  C      -1.742439     -5.860520      7.747975
  C      -3.093117     -5.654327      8.068040
  C      -3.951657     -5.088223      7.117827
  C      -5.413022     -5.080575      7.477500
  O      -5.914412     -6.136897      7.869069
  C      -6.172254     -3.790354      7.452090
  O      -5.765834     -2.716041      7.087010
  Br     -8.002123     -3.970079      8.176004
  N      -3.487411     -4.741675      5.904078
  H      -3.004050     -4.149498     -0.895342
  H      -1.661562     -2.090415     -1.318012
  H      -1.109542     -0.550943      0.566768
  H      -6.918880     -7.872226      4.734329
  H      -9.169470     -6.824088      5.020909
  H      -9.445198     -4.348308      4.654821
  H      -0.253875     -5.804576      6.167986
  H      -1.062986     -6.260199      8.502795
  H      -3.496316     -5.937614      9.038523
  N      -4.221630     -2.524857      4.479665
  N      -4.407923     -1.412543      5.079366
  H      -4.829095     -1.423552      6.013226
  H      -4.148898     -0.526150      4.641924
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.921983778275
  N      -3.900489     -4.735984      1.787243
  C      -4.122926     -5.968479      1.069713
  C      -2.866167     -6.875715      1.134505
  N      -2.478647     -7.248850      2.468389
  C      -3.340126     -8.141677      3.206126
  C      -4.034409     -7.488411      4.413049
  N      -4.673942     -6.248494      4.055649
  Mo     -4.013418     -4.174676      3.794060
  N      -2.077847     -4.846281      4.222908
  C      -1.028092     -5.378283      3.387156
  C      -1.199576     -6.872909      3.022770
  H      -0.045828     -5.246769      3.877333
  H      -0.988155     -4.779886      2.466404
  H      -1.046802     -7.480507      3.928322
  H      -0.369772     -7.128161      2.331205
  H      -4.755443     -8.201462      4.846874
  H      -3.281716     -7.298399      5.199452
  H      -4.110981     -8.515443      2.514283
  H      -2.781786     -9.026397      3.573621
  H      -4.371445     -5.772557      0.011339
  H      -4.980671     -6.484739      1.518518
  H      -2.026225     -6.343596      0.661860
  H      -3.074264     -7.767608      0.505881
  C      -3.125730     -3.760446      1.258799
  C      -2.725586     -3.488082     -0.066257
  C      -1.992731     -2.329218     -0.291350
  C      -1.679518     -1.463856      0.760289
  C      -2.072606     -1.805790      2.062131
  C      -1.680038     -1.017779      3.265498
  O      -1.457798     -1.554570      4.348505
  C      -1.630705      0.491277      3.100646
  O      -1.506296      1.141415      2.100403
  Br     -1.837354      1.400075      4.873138
  N      -2.726099     -2.961703      2.283517
  C      -5.960413     -5.971434      4.268541
  C      -7.062707     -6.806096      4.588406
  C      -8.305718     -6.220410      4.739513
  C      -8.475313     -4.838410      4.550981
  C      -7.372308     -4.061104      4.193758
  C      -7.640363     -2.626736      3.905455
  O      -8.536599     -2.005374      4.461952
  C      -6.833265     -1.993793      2.765539
  O      -5.842002     -2.427030      2.251322
  Br     -7.613428     -0.269605      2.176257
  N      -6.142298     -4.616177      4.082017
  C      -2.189684     -5.078396      5.535592
  C      -1.268161     -5.612116      6.466396
  C      -1.730361     -5.867185      7.746601
  C      -3.080806     -5.656243      8.067299
  C      -3.934128     -5.085320      7.117962
  C      -5.398110     -5.067840      7.470533
  O      -5.914805     -6.123979      7.840432
  C      -6.138901     -3.768172      7.462487
  O      -5.708281     -2.693579      7.125734
  Br     -7.980582     -3.931137      8.158771
  N      -3.468443     -4.739213      5.904467
  H      -3.023541     -4.139540     -0.886809
  H      -1.669104     -2.084534     -1.304576
  H      -1.103971     -0.557994      0.591155
  H      -6.914657     -7.876464      4.722291
  H      -9.169414     -6.834265      5.000250
  H      -9.445553     -4.356755      4.647664
  H      -0.240149     -5.814109      6.169878
  H      -1.052280     -6.270209      8.500742
  H      -3.485851     -5.938515      9.037233
  N      -4.253654     -2.528351      4.455121
  N      -4.499141     -1.396404      4.989883
  H      -4.929107     -1.367323      5.919046
  H      -4.232747     -0.527330      4.522067
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.923089418240
  N      -3.908720     -4.746492      1.794125
  C      -4.124033     -5.975377      1.068455
  C      -2.863455     -6.877047      1.135048
  N      -2.476899     -7.247702      2.470397
  C      -3.334292     -8.144376      3.208108
  C      -4.029089     -7.492965      4.415206
  N      -4.664927     -6.250782      4.057509
  Mo     -4.006565     -4.188741      3.795406
  N      -2.065082     -4.851049      4.222582
  C      -1.016249     -5.381305      3.384522
  C      -1.195322     -6.874783      3.017418
  H      -0.031548     -5.254137      3.869432
  H      -0.980381     -4.780189      2.465064
  H      -1.041737     -7.483839      3.922027
  H      -0.369067     -7.130797      2.321719
  H      -4.748675     -8.206515      4.849369
  H      -3.276433     -7.301841      5.201100
  H      -4.101418     -8.522529      2.514613
  H      -2.770736     -9.026294      3.572988
  H      -4.370790     -5.779741      0.010388
  H      -4.979639     -6.499389      1.513155
  H      -2.024046     -6.341229      0.665796
  H      -3.063835     -7.770095      0.506953
  C      -3.139035     -3.764218      1.268726
  C      -2.754652     -3.481221     -0.054752
  C      -2.021055     -2.321630     -0.278457
  C      -1.698038     -1.466845      0.785839
  C      -2.085177     -1.821431      2.086501
  C      -1.684340     -1.046830      3.289603
  O      -1.479843     -1.588812      4.376011
  C      -1.599639      0.462451      3.143305
  O      -1.455946      1.121131      2.152197
  Br     -1.807945      1.346842      4.924088
  N      -2.741479     -2.977330      2.299305
  C      -5.957376     -5.982319      4.259676
  C      -7.058188     -6.817133      4.572745
  C      -8.303239     -6.233387      4.717965
  C      -8.472847     -4.852263      4.534562
  C      -7.370118     -4.072048      4.183574
  C      -7.635236     -2.630175      3.915016
  O      -8.519604     -2.016602      4.497502
  C      -6.849458     -1.980319      2.774787
  O      -5.883000     -2.422246      2.223383
  Br     -7.603418     -0.221045      2.254590
  N      -6.141942     -4.627794      4.069614
  C      -2.176092     -5.079418      5.536181
  C      -1.260028     -5.614071      6.472253
  C      -1.722308     -5.865151      7.751802
  C      -3.071188     -5.648533      8.074787
  C      -3.916139     -5.076992      7.123721
  C      -5.383978     -5.035118      7.463670
  O      -5.931494     -6.076063      7.824372
  C      -6.094185     -3.717178      7.444946
  O      -5.623409     -2.655647      7.117972
  Br     -7.951097     -3.830793      8.108475
  N      -3.451181     -4.735102      5.907441
  H      -3.063864     -4.126432     -0.875868
  H      -1.705871     -2.066187     -1.290711
  H      -1.123024     -0.559368      0.626156
  H      -6.910702     -7.887317      4.707715
  H      -9.166333     -6.850160      4.972234
  H      -9.443459     -4.371992      4.633532
  H      -0.231287     -5.820105      6.181190
  H      -1.043859     -6.267994      8.505413
  H      -3.478304     -5.924091      9.045544
  N      -4.280863     -2.534045      4.432587
  N      -4.574382     -1.396451      4.921476
  H      -5.006760     -1.324632      5.846693
  H      -4.304712     -0.541824      4.427199
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.924033889538
  N      -3.911818     -4.746226      1.803378
  C      -4.126697     -5.974215      1.077331
  C      -2.864839     -6.875262      1.142483
  N      -2.476361     -7.245834      2.476518
  C      -3.330388     -8.145974      3.213571
  C      -4.027622     -7.497213      4.421356
  N      -4.663360     -6.254872      4.064446
  Mo     -3.997302     -4.196274      3.800343
  N      -2.052129     -4.854232      4.225673
  C      -1.006268     -5.384843      3.384972
  C      -1.190618     -6.878351      3.017977
  H      -0.019855     -5.261258      3.867690
  H      -0.971386     -4.783022      2.465855
  H      -1.034962     -7.486494      3.922777
  H      -0.368136     -7.137532      2.319079
  H      -4.747995     -8.211674      4.852955
  H      -3.275740     -7.307124      5.208090
  H      -4.097041     -8.526094      2.520398
  H      -2.763806     -9.026381      3.577033
  H      -4.373429     -5.776226      0.019732
  H      -4.981524     -6.500014      1.521146
  H      -2.026344     -6.338270      0.672882
  H      -3.065891     -7.767965      0.513976
  C      -3.143430     -3.760293      1.277278
  C      -2.764948     -3.472766     -0.045315
  C      -2.024313     -2.316424     -0.264858
  C      -1.692987     -1.469304      0.799846
  C      -2.081280     -1.821937      2.102093
  C      -1.684936     -1.049220      3.307776
  O      -1.515989     -1.585437      4.403711
  C      -1.565478      0.455934      3.150595
  O      -1.376964      1.103471      2.159120
  Br     -1.807186      1.361409      4.918713
  N      -2.743480     -2.977545      2.310691
  C      -5.957685     -5.986524      4.254612
  C      -7.059658     -6.822979      4.560523
  C      -8.306674     -6.241844      4.700274
  C      -8.477024     -4.861125      4.521563
  C      -7.373741     -4.078722      4.176589
  C      -7.642940     -2.633344      3.923921
  O      -8.518233     -2.026892      4.525862
  C      -6.870086     -1.968480      2.782050
  O      -5.925908     -2.415343      2.200892
  Br     -7.603943     -0.180213      2.324875
  N      -6.144440     -4.632385      4.061674
  C      -2.162955     -5.084491      5.538353
  C      -1.250328     -5.625699      6.472611
  C      -1.713500     -5.880641      7.751400
  C      -3.061281     -5.660284      8.075364
  C      -3.902004     -5.079109      7.125835
  C      -5.369266     -5.024961      7.459557
  O      -5.938513     -6.063175      7.792399
  C      -6.053268     -3.691250      7.471643
  O      -5.554263     -2.630345      7.189073
  Br     -7.922631     -3.790798      8.097510
  N      -3.436875     -4.734620      5.910586
  H      -3.081587     -4.112169     -0.868133
  H      -1.709909     -2.057497     -1.276668
  H      -1.112163     -0.565711      0.639899
  H      -6.912202     -7.893256      4.695427
  H      -9.169790     -6.861161      4.948519
  H      -9.448616     -4.382784      4.621296
  H      -0.222067     -5.834111      6.180968
  H      -1.037021     -6.289683      8.503542
  H      -3.468987     -5.937986      9.045321
  N      -4.310324     -2.541240      4.413818
  N      -4.656777     -1.387564      4.834674
  H      -5.090152     -1.289033      5.756670
  H      -4.379718     -0.552221      4.314130
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.925133918869
  N      -3.919256     -4.751746      1.804250
  C      -4.126862     -5.979331      1.077467
  C      -2.861757     -6.875928      1.144408
  N      -2.474108     -7.243914      2.478679
  C      -3.321985     -8.149911      3.215010
  C      -4.021792     -7.504831      4.424090
  N      -4.660997     -6.264238      4.068235
  Mo     -3.996732     -4.208449      3.803339
  N      -2.049147     -4.856397      4.230279
  C      -1.004545     -5.382584      3.386289
  C      -1.186866     -6.876929      3.015584
  H      -0.017733     -5.261869      3.869358
  H      -0.971709     -4.776900      2.469817
  H      -1.024931     -7.483555      3.920281
  H      -0.366404     -7.132852      2.313453
  H      -4.741456     -8.220023      4.856051
  H      -3.268669     -7.313759      5.209216
  H      -4.087972     -8.533613      2.522813
  H      -2.750051     -9.027865      3.575808
  H      -4.372674     -5.779229      0.019917
  H      -4.979885     -6.511095      1.517627
  H      -2.023880     -6.334693      0.678442
  H      -3.057317     -7.769661      0.515500
  C      -3.155018     -3.758418      1.280736
  C      -2.785946     -3.461716     -0.040947
  C      -2.043537     -2.305234     -0.254112
  C      -1.703705     -1.468255      0.811449
  C      -2.088142     -1.823834      2.116226
  C      -1.693655     -1.059195      3.326772
  O      -1.552275     -1.590756      4.428979
  C      -1.538500      0.442403      3.162359
  O      -1.312461      1.082108      2.173789
  Br     -1.787751      1.364440      4.927768
  N      -2.754692     -2.981104      2.318434
  C      -5.958838     -6.001598      4.244941
  C      -7.062124     -6.836982      4.545982
  C      -8.310827     -6.253967      4.680742
  C      -8.481342     -4.874399      4.505466
  C      -7.375921     -4.091311      4.164936
  C      -7.639348     -2.640017      3.926237
  O      -8.504597     -2.037221      4.546142
  C      -6.878345     -1.965384      2.782238
  O      -5.966628     -2.425839      2.162261
  Br     -7.574004     -0.145282      2.391599
  N      -6.149430     -4.648840      4.048399
  C      -2.158814     -5.086237      5.543454
  C      -1.250175     -5.631883      6.476418
  C      -1.710837     -5.888541      7.756388
  C      -3.056358     -5.664132      8.083660
  C      -3.893433     -5.075966      7.134016
  C      -5.358162     -4.999537      7.461196
  O      -5.960428     -6.023243      7.775264
  C      -6.007306     -3.642064      7.483754
  O      -5.473296     -2.592185      7.229297
  Br     -7.889897     -3.710002      8.065269
  N      -3.432363     -4.731600      5.917502
  H      -3.108708     -4.096046     -0.865337
  H      -1.732540     -2.037792     -1.265104
  H      -1.120379     -0.566624      0.651170
  H      -6.920034     -7.907769      4.683522
  H      -9.173429     -6.875869      4.924699
  H      -9.453801     -4.397832      4.606574
  H      -0.222497     -5.843833      6.184224
  H      -1.034156     -6.301428      8.506306
  H      -3.462965     -5.940220      9.054550
  N      -4.335122     -2.554419      4.400407
  N      -4.708125     -1.390228      4.789056
  H      -5.129512     -1.282366      5.715297
  H      -4.422879     -0.565513      4.258049
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.926182867443
  N      -3.929407     -4.759192      1.805748
  C      -4.130122     -5.986357      1.077671
  C      -2.860430     -6.876301      1.144914
  N      -2.472214     -7.240478      2.480542
  C      -3.314436     -8.152551      3.216577
  C      -4.014348     -7.509878      4.427225
  N      -4.655602     -6.270006      4.072652
  Mo     -3.996263     -4.221540      3.806675
  N      -2.046324     -4.858445      4.234402
  C      -1.001848     -5.380780      3.388407
  C      -1.182907     -6.875108      3.013948
  H      -0.015005     -5.261698      3.872025
  H      -0.970109     -4.772570      2.473517
  H      -1.016632     -7.481951      3.917703
  H      -0.364437     -7.128483      2.308835
  H      -4.734206     -8.224279      4.860328
  H      -3.259805     -7.318162      5.210846
  H      -4.080521     -8.538778      2.525811
  H      -2.737930     -9.028544      3.575192
  H      -4.376560     -5.784685      0.020462
  H      -4.980953     -6.523643      1.515626
  H      -2.025390     -6.329513      0.680339
  H      -3.050158     -7.771416      0.515818
  C      -3.171750     -3.758532      1.286037
  C      -2.815991     -3.450938     -0.036972
  C      -2.074001     -2.292512     -0.242425
  C      -1.724380     -1.467301      0.827428
  C      -2.101191     -1.828970      2.133439
  C      -1.703834     -1.073514      3.348363
  O      -1.584098     -1.607464      4.451998
  C      -1.514642      0.425504      3.185441
  O      -1.261204      1.061611      2.201074
  Br     -1.758459      1.355158      4.950037
  N      -2.769828     -2.988126      2.328303
  C      -5.957799     -6.016007      4.233799
  C      -7.060526     -6.853398      4.527331
  C      -8.311961     -6.271338      4.653312
  C      -8.484924     -4.892969      4.479056
  C      -7.378149     -4.107508      4.144633
  C      -7.640595     -2.653006      3.917575
  O      -8.503462     -2.058637      4.550000
  C      -6.885250     -1.967091      2.779240
  O      -6.005169     -2.438595      2.122558
  Br     -7.536677     -0.118598      2.452590
  N      -6.152449     -4.665586      4.030893
  C      -2.154925     -5.087595      5.549046
  C      -1.248689     -5.638486      6.480976
  C      -1.708151     -5.896397      7.761758
  C      -3.051623     -5.664790      8.092316
  C      -3.884894     -5.070234      7.142963
  C      -5.346589     -4.963045      7.466893
  O      -5.980975     -5.967698      7.775233
  C      -5.953324     -3.581028      7.484723
  O      -5.374302     -2.551385      7.249785
  Br     -7.848915     -3.593037      8.021149
  N      -3.427056     -4.728601      5.925726
  H      -3.145794     -4.078604     -0.863564
  H      -1.769214     -2.013917     -1.252571
  H      -1.138517     -0.566719      0.669742
  H      -6.920359     -7.924121      4.667910
  H      -9.173824     -6.896747      4.891509
  H      -9.458853     -4.418935      4.578071
  H      -0.221857     -5.854646      6.188320
  H      -1.031423     -6.313724      8.509233
  H      -3.457812     -5.936035      9.064835
  N      -4.356087     -2.564411      4.389237
  N      -4.748195     -1.397123      4.757629
  H      -5.148594     -1.279550      5.692378
  H      -4.457112     -0.576102      4.223668
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.927167719818
  N      -3.936758     -4.763552      1.805418
  C      -4.132480     -5.990915      1.076539
  C      -2.859889     -6.876154      1.145502
  N      -2.472641     -7.236873      2.483215
  C      -3.310653     -8.155430      3.217116
  C      -4.010367     -7.517092      4.430288
  N      -4.652675     -6.276996      4.078113
  Mo     -3.997164     -4.234216      3.810456
  N      -2.045087     -4.859010      4.238175
  C      -1.000670     -5.379184      3.390644
  C      -1.181564     -6.873154      3.014561
  H      -0.013996     -5.261718      3.874952
  H      -0.969110     -4.769643      2.476589
  H      -1.013269     -7.480076      3.917811
  H      -0.364391     -7.125773      2.307743
  H      -4.729994     -8.232088      4.862782
  H      -3.255190     -7.325312      5.213398
  H      -4.076805     -8.541720      2.526569
  H      -2.731170     -9.030767      3.572879
  H      -4.378488     -5.789792      0.019068
  H      -4.982697     -6.530708      1.512991
  H      -2.026720     -6.326043      0.681669
  H      -3.045620     -7.772414      0.516652
  C      -3.184830     -3.757422      1.289560
  C      -2.837778     -3.440502     -0.034900
  C      -2.097113     -2.279707     -0.233022
  C      -1.741918     -1.463184      0.841991
  C      -2.113125     -1.831524      2.147404
  C      -1.720126     -1.081295      3.366856
  O      -1.621973     -1.618764      4.470684
  C      -1.505889      0.415783      3.208274
  O      -1.229209      1.053849      2.231754
  Br     -1.755889      1.346808      4.973378
  N      -2.781412     -2.992183      2.335110
  C      -5.958072     -6.029505      4.224936
  C      -7.061149     -6.867493      4.512858
  C      -8.313620     -6.284514      4.631539
  C      -8.487153     -4.906072      4.456177
  C      -7.378120     -4.121064      4.125019
  C      -7.637465     -2.664962      3.902556
  O      -8.500409     -2.073771      4.538544
  C      -6.885492     -1.976433      2.764292
  O      -6.042088     -2.463129      2.070841
  Br     -7.491944     -0.105083      2.487900
  N      -6.154142     -4.681128      4.014731
  C      -2.151500     -5.089158      5.553676
  C      -1.245317     -5.647541      6.482446
  C      -1.703451     -5.908025      7.763466
  C      -3.045132     -5.667905      8.098383
  C      -3.875378     -5.065816      7.151739
  C      -5.332861     -4.924241      7.477529
  O      -5.997283     -5.908432      7.784802
  C      -5.895307     -3.519632      7.489274
  O      -5.272670     -2.511997      7.271480
  Br     -7.800451     -3.470062      7.985746
  N      -3.421291     -4.726951      5.933999
  H      -3.171017     -4.062765     -0.864048
  H      -1.797169     -1.991836     -1.242127
  H      -1.154990     -0.562487      0.687710
  H      -6.923737     -7.938156      4.656743
  H      -9.175520     -6.911401      4.866131
  H      -9.461439     -4.432462      4.552287
  H      -0.220095     -5.868166      6.187550
  H      -1.026646     -6.331618      8.507278
  H      -3.450618     -5.933983      9.072693
  N      -4.376779     -2.580716      4.383052
  N      -4.783729     -1.414578      4.740641
  H      -5.163652     -1.295409      5.684547
  H      -4.486686     -0.591841      4.211329
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.928077861372
  N      -3.943466     -4.765049      1.808921
  C      -4.137438     -5.992831      1.080006
  C      -2.863064     -6.875573      1.149830
  N      -2.475475     -7.232717      2.488812
  C      -3.310216     -8.155649      3.221941
  C      -4.006931     -7.519967      4.438718
  N      -4.648077     -6.278624      4.088349
  Mo     -3.993229     -4.244606      3.815436
  N      -2.038101     -4.860961      4.240862
  C      -0.994875     -5.382147      3.392163
  C      -1.180480     -6.874978      3.016201
  H      -0.007435     -5.266767      3.875193
  H      -0.963224     -4.772887      2.477752
  H      -1.012372     -7.483609      3.918228
  H      -0.366686     -7.130690      2.306611
  H      -4.727145     -8.234723      4.870353
  H      -3.251146     -7.329337      5.221311
  H      -4.078474     -8.540215      2.533014
  H      -2.729313     -9.031266      3.574649
  H      -4.382551     -5.793045      0.022170
  H      -4.988028     -6.532490      1.516092
  H      -2.032232     -6.323670      0.684161
  H      -3.047833     -7.772678      0.521883
  C      -3.197188     -3.754977      1.295973
  C      -2.861584     -3.428226     -0.030010
  C      -2.120709     -2.266201     -0.221535
  C      -1.757671     -1.458596      0.859633
  C      -2.122920     -1.834309      2.163527
  C      -1.733794     -1.088494      3.387718
  O      -1.651589     -1.630949      4.490351
  C      -1.503310      0.406291      3.234981
  O      -1.213005      1.045555      2.263146
  Br     -1.759878      1.335046      4.998272
  N      -2.789848     -2.996350      2.344083
  C      -5.956637     -6.035753      4.218222
  C      -7.058453     -6.878147      4.497207
  C      -8.313595     -6.300000      4.603854
  C      -8.489709     -4.922307      4.425277
  C      -7.380424     -4.134797      4.100247
  C      -7.646720     -2.680644      3.877788
  O      -8.517925     -2.095554      4.507596
  C      -6.892344     -1.987817      2.744605
  O      -6.077620     -2.481541      2.022870
  Br     -7.465825     -0.100225      2.507414
  N      -6.153809     -4.689912      3.997546
  C      -2.142620     -5.093119      5.557013
  C      -1.237724     -5.662034      6.482129
  C      -1.697389     -5.925656      7.762195
  C      -3.036744     -5.674396      8.100807
  C      -3.862068     -5.060624      7.158496
  C      -5.314781     -4.882233      7.486844
  O      -6.009066     -5.846303      7.790534
  C      -5.827509     -3.458225      7.501814
  O      -5.157065     -2.473782      7.318763
  Br     -7.742616     -3.342262      7.943705
  N      -3.408344     -4.724993      5.940770
  H      -3.201400     -4.042548     -0.862143
  H      -1.827657     -1.968991     -1.229896
  H      -1.169147     -0.558085      0.708818
  H      -6.917855     -7.947838      4.644588
  H      -9.175485     -6.929308      4.831943
  H      -9.465660     -4.450879      4.513649
  H      -0.214860     -5.888957      6.184369
  H      -1.023031     -6.358712      8.502711
  H      -3.442204     -5.936225      9.076305
  N      -4.392417     -2.590146      4.378189
  N      -4.819593     -1.428037      4.722130
  H      -5.173242     -1.304248      5.676480
  H      -4.518203     -0.605117      4.194306
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.928944064657
  N      -3.947159     -4.761883      1.809218
  C      -4.141453     -5.990543      1.080914
  C      -2.868091     -6.874546      1.153816
  N      -2.482049     -7.229001      2.494025
  C      -3.314326     -8.156524      3.224484
  C      -4.007292     -7.526469      4.446912
  N      -4.647236     -6.283425      4.100237
  Mo     -3.992713     -4.254460      3.820399
  N      -2.033331     -4.863070      4.242406
  C      -0.991935     -5.386861      3.392374
  C      -1.183088     -6.878230      3.017969
  H      -0.003526     -5.273008      3.873482
  H      -0.960485     -4.778299      2.477402
  H      -1.016896     -7.489046      3.918796
  H      -0.372648     -7.138717      2.306153
  H      -4.727069     -8.243300      4.875566
  H      -3.251355     -7.338142      5.229560
  H      -4.085560     -8.536138      2.536423
  H      -2.733230     -9.034201      3.571665
  H      -4.383306     -5.793468      0.021894
  H      -4.994668     -6.526760      1.516260
  H      -2.037453     -6.323894      0.686479
  H      -3.053997     -7.772175      0.527039
  C      -3.204051     -3.749064      1.299468
  C      -2.872546     -3.413856     -0.026791
  C      -2.131768     -2.251101     -0.212931
  C      -1.765973     -1.448371      0.873384
  C      -2.129462     -1.831601      2.174279
  C      -1.748765     -1.087970      3.403913
  O      -1.681240     -1.635164      4.505140
  C      -1.512637      0.404865      3.257463
  O      -1.214467      1.048322      2.290791
  Br     -1.785694      1.326958      5.020238
  N      -2.793749     -2.994634      2.348511
  C      -5.957373     -6.041361      4.215141
  C      -7.058661     -6.886714      4.488419
  C      -8.315129     -6.311835      4.585921
  C      -8.491514     -4.933746      4.403233
  C      -7.381748     -4.146158      4.080761
  C      -7.651227     -2.694869      3.850255
  O      -8.529580     -2.106018      4.464665
  C      -6.893545     -2.009746      2.710820
  O      -6.110457     -2.515950      1.963003
  Br     -7.437558     -0.109869      2.491968
  N      -6.153376     -4.697307      3.983461
  C      -2.134480     -5.098383      5.558511
  C      -1.229266     -5.678240      6.478279
  C      -1.689500     -5.943324      7.757860
  C      -3.025444     -5.678389      8.102689
  C      -3.847848     -5.053921      7.166134
  C      -5.293961     -4.837065      7.503333
  O      -6.013748     -5.780865      7.812107
  C      -5.763618     -3.400046      7.510322
  O      -5.058404     -2.434813      7.346610
  Br     -7.685162     -3.224398      7.899690
  N      -3.394955     -4.724086      5.947062
  H      -3.214449     -4.021686     -0.862703
  H      -1.842543     -1.948215     -1.220572
  H      -1.177318     -0.547381      0.725641
  H      -6.914243     -7.955312      4.639421
  H      -9.178074     -6.940984      4.810176
  H      -9.468028     -4.462408      4.484272
  H      -0.209673     -5.912074      6.175505
  H      -1.017453     -6.385950      8.494792
  H      -3.428708     -5.934382      9.080664
  N      -4.406223     -2.607983      4.383892
  N      -4.850219     -1.454052      4.732650
  H      -5.179027     -1.340288      5.698289
  H      -4.547297     -0.623513      4.216731
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.929651885737
  N      -3.951022     -4.758787      1.816035
  C      -4.147276     -5.987018      1.087373
  C      -2.875441     -6.873337      1.161224
  N      -2.489073     -7.225625      2.501532
  C      -3.318742     -8.155645      3.231282
  C      -4.006214     -7.528824      4.458970
  N      -4.643828     -6.283758      4.115844
  Mo     -3.986593     -4.262065      3.826348
  N      -2.022674     -4.866585      4.243817
  C      -0.984672     -5.394510      3.391856
  C      -1.184628     -6.884410      3.018699
  H       0.005793     -5.283081      3.868902
  H      -0.954707     -4.786504      2.476216
  H      -1.019486     -7.497509      3.918180
  H      -0.379733     -7.150884      2.302808
  H      -4.725643     -8.246484      4.886503
  H      -3.248624     -7.343327      5.240287
  H      -4.093615     -8.531078      2.545104
  H      -2.737073     -9.035248      3.572301
  H      -4.387070     -5.790651      0.027926
  H      -5.002320     -6.520913      1.522085
  H      -2.044724     -6.324430      0.691957
  H      -3.063135     -7.771486      0.535816
  C      -3.210705     -3.743073      1.307110
  C      -2.886214     -3.400543     -0.018330
  C      -2.144129     -2.238407     -0.202283
  C      -1.772907     -1.440565      0.887297
  C      -2.134182     -1.829401      2.187084
  C      -1.758401     -1.088705      3.420538
  O      -1.698661     -1.639299      4.521205
  C      -1.517911      0.402519      3.281725
  O      -1.210935      1.047527      2.318440
  Br     -1.800305      1.316022      5.044833
  N      -2.796980     -2.993530      2.357177
  C      -5.956384     -6.042214      4.213771
  C      -7.056586     -6.891276      4.479612
  C      -8.316075     -6.322384      4.565860
  C      -8.493992     -4.945133      4.379652
  C      -7.385105     -4.155258      4.061605
  C      -7.660306     -2.705680      3.826122
  O      -8.544176     -2.116208      4.429977
  C      -6.900370     -2.022693      2.684120
  O      -6.144871     -2.537099      1.915307
  Br     -7.406455     -0.106556      2.494485
  N      -6.152946     -4.699918      3.970366
  C      -2.121114     -5.103323      5.559653
  C      -1.218319     -5.693471      6.475609
  C      -1.680147     -5.960089      7.754128
  C      -3.012671     -5.683504      8.103754
  C      -3.830296     -5.047718      7.171639
  C      -5.271824     -4.803590      7.509326
  O      -6.013420     -5.732357      7.813925
  C      -5.704081     -3.358570      7.522600
  O      -4.967486     -2.408849      7.401085
  Br     -7.632583     -3.134986      7.843354
  N      -3.376206     -4.720944      5.951821
  H      -3.233709     -4.002067     -0.856499
  H      -1.859458     -1.931182     -1.209747
  H      -1.184077     -0.539703      0.741320
  H      -6.905852     -7.958420      4.634468
  H      -9.179576     -6.952572      4.784554
  H      -9.471805     -4.475246      4.453434
  H      -0.201461     -5.934675      6.169707
  H      -1.011465     -6.412521      8.488229
  H      -3.415094     -5.937295      9.082665
  N      -4.422069     -2.619412      4.382277
  N      -4.898647     -1.471921      4.713137
  H      -5.202439     -1.344969      5.686168
  H      -4.596135     -0.643683      4.192597
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.930279120230
  N      -3.950651     -4.752267      1.820774
  C      -4.152453     -5.979937      1.092480
  C      -2.886741     -6.874389      1.167399
  N      -2.501246     -7.225619      2.507980
  C      -3.329881     -8.155222      3.238816
  C      -4.006955     -7.529848      4.473962
  N      -4.641491     -6.282547      4.136343
  Mo     -3.979643     -4.267787      3.832777
  N      -2.012419     -4.874344      4.243516
  C      -0.979898     -5.409005      3.389034
  C      -1.190673     -6.897190      3.017686
  H       0.012852     -5.301328      3.862096
  H      -0.951011     -4.801367      2.472904
  H      -1.026919     -7.512233      3.916193
  H      -0.392154     -7.171316      2.297573
  H      -4.726380     -8.246778      4.902841
  H      -3.244737     -7.348912      5.251400
  H      -4.112107     -8.523013      2.556776
  H      -2.750170     -9.039419      3.571299
  H      -4.389396     -5.782696      0.032537
  H      -5.011435     -6.508565      1.526143
  H      -2.053224     -6.330870      0.696539
  H      -3.079471     -7.772676      0.543570
  C      -3.211781     -3.735105      1.312469
  C      -2.893090     -3.384475     -0.011458
  C      -2.152308     -2.221911     -0.194647
  C      -1.777495     -1.426720      0.895739
  C      -2.134924     -1.822244      2.194817
  C      -1.765706     -1.080671      3.430577
  O      -1.695807     -1.632337      4.530624
  C      -1.546091      0.412294      3.293092
  O      -1.250528      1.058375      2.326533
  Br     -1.839460      1.321394      5.056100
  N      -2.793945     -2.988850      2.362776
  C      -5.955250     -6.040046      4.216524
  C      -7.054344     -6.892449      4.476471
  C      -8.317150     -6.330656      4.549510
  C      -8.496671     -4.955998      4.354770
  C      -7.389201     -4.163760      4.039998
  C      -7.673731     -2.719446      3.788035
  O      -8.573997     -2.129773      4.364347
  C      -6.900902     -2.042016      2.648404
  O      -6.160009     -2.562049      1.870725
  Br     -7.385184     -0.117724      2.462032
  N      -6.151876     -4.700298      3.958204
  C      -2.108423     -5.111663      5.560445
  C      -1.209713     -5.712221      6.472984
  C      -1.671559     -5.976097      7.752159
  C      -2.998621     -5.685017      8.107412
  C      -3.813026     -5.039868      7.178597
  C      -5.249234     -4.773372      7.519450
  O      -6.004722     -5.689074      7.834034
  C      -5.659432     -3.326119      7.522101
  O      -4.908849     -2.383339      7.423257
  Br     -7.594802     -3.074596      7.776351
  N      -3.357640     -4.718251      5.956645
  H      -3.244843     -3.980760     -0.851843
  H      -1.873083     -1.911114     -1.202576
  H      -1.191946     -0.523855      0.749741
  H      -6.896137     -7.957666      4.637417
  H      -9.181169     -6.961537      4.763947
  H      -9.476290     -4.487851      4.417662
  H      -0.196718     -5.964414      6.162976
  H      -1.006714     -6.438043      8.484053
  H      -3.398977     -5.935052      9.088134
  N      -4.418411     -2.627110      4.397270
  N      -4.908566     -1.487492      4.744821
  H      -5.170217     -1.365273      5.731426
  H      -4.604287     -0.653529      4.233200
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.930775522429
  N      -3.949368     -4.747900      1.827078
  C      -4.156311     -5.972685      1.095602
  C      -2.896149     -6.873918      1.170723
  N      -2.512467     -7.223949      2.512227
  C      -3.340006     -8.155230      3.241491
  C      -4.008915     -7.533409      4.482876
  N      -4.641524     -6.283544      4.153338
  Mo     -3.976193     -4.273681      3.838385
  N      -2.004437     -4.878855      4.243219
  C      -0.977677     -5.418487      3.384869
  C      -1.196698     -6.905819      3.015413
  H       0.017552     -5.312812      3.853086
  H      -0.951786     -4.811516      2.468057
  H      -1.032933     -7.520955      3.913905
  H      -0.403358     -7.185684      2.291853
  H      -4.727450     -8.250675      4.912682
  H      -3.241997     -7.357202      5.256704
  H      -4.127109     -8.516364      2.561326
  H      -2.761473     -9.043618      3.564889
  H      -4.391449     -5.771490      0.036028
  H      -5.018418     -6.498465      1.526994
  H      -2.059113     -6.335612      0.699899
  H      -3.092116     -7.772478      0.548272
  C      -3.210870     -3.728127      1.318684
  C      -2.888902     -3.375445     -0.002923
  C      -2.148594     -2.212831     -0.186720
  C      -1.776716     -1.416657      0.902641
  C      -2.136701     -1.813637      2.201626
  C      -1.772184     -1.072765      3.438010
  O      -1.706195     -1.623830      4.539165
  C      -1.552951      0.420709      3.304136
  O      -1.246107      1.065126      2.339689
  Br     -1.866278      1.328978      5.063819
  N      -2.794383     -2.981112      2.369766
  C      -5.956529     -6.040511      4.219731
  C      -7.056621     -6.891368      4.478396
  C      -8.320539     -6.328638      4.546906
  C      -8.498118     -4.953592      4.349398
  C      -7.389805     -4.163752      4.032543
  C      -7.664301     -2.716157      3.774936
  O      -8.559687     -2.115118      4.345521
  C      -6.891035     -2.051833      2.622118
  O      -6.187729     -2.594768      1.825996
  Br     -7.311976     -0.108469      2.456965
  N      -6.153186     -4.702224      3.950507
  C      -2.095604     -5.114841      5.560679
  C      -1.197474     -5.718877      6.470807
  C      -1.654956     -5.979025      7.752153
  C      -2.978310     -5.680632      8.113463
  C      -3.793444     -5.033799      7.186181
  C      -5.228548     -4.764126      7.526993
  O      -5.985111     -5.678583      7.846222
  C      -5.640159     -3.320662      7.516094
  O      -4.892126     -2.374128      7.426834
  Br     -7.582415     -3.071109      7.724377
  N      -3.340601     -4.714751      5.962088
  H      -3.238720     -3.971890     -0.844278
  H      -1.867178     -1.903806     -1.194588
  H      -1.192681     -0.512867      0.757852
  H      -6.896633     -7.955685      4.644090
  H      -9.185863     -6.957671      4.761196
  H      -9.476961     -4.483451      4.411035
  H      -0.187159     -5.978117      6.157504
  H      -0.989617     -6.443914      8.481829
  H      -3.375342     -5.928708      9.096024
  N      -4.437851     -2.644476      4.401873
  N      -4.965198     -1.514670      4.737814
  H      -5.207753     -1.379506      5.727921
  H      -4.670524     -0.679436      4.221950
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.931216671095
  N      -3.946871     -4.742451      1.836030
  C      -4.162859     -5.965193      1.104045
  C      -2.910056     -6.875292      1.176582
  N      -2.525902     -7.223866      2.519121
  C      -3.353450     -8.152629      3.252051
  C      -4.008090     -7.528646      4.500472
  N      -4.637623     -6.276108      4.178471
  Mo     -3.963484     -4.276009      3.845863
  N      -1.991717     -4.885827      4.243275
  C      -0.972486     -5.432312      3.380948
  C      -1.203886     -6.918438      3.013329
  H       0.025192     -5.333511      3.845430
  H      -0.947170     -4.825322      2.464009
  H      -1.038617     -7.532538      3.912197
  H      -0.417433     -7.205276      2.285284
  H      -4.726317     -8.241921      4.937429
  H      -3.232205     -7.357226      5.266363
  H      -4.148834     -8.506672      2.577726
  H      -2.778334     -9.046067      3.567616
  H      -4.399698     -5.759907      0.045624
  H      -5.027657     -6.486349      1.536211
  H      -2.069568     -6.344362      0.703500
  H      -3.112897     -7.774266      0.556949
  C      -3.212330     -3.721138      1.325098
  C      -2.898767     -3.363172      0.003482
  C      -2.161180     -2.198246     -0.179341
  C      -1.785087     -1.405293      0.909313
  C      -2.138319     -1.805805      2.209684
  C      -1.774359     -1.069382      3.448205
  O      -1.690977     -1.626025      4.544972
  C      -1.571741      0.428398      3.320895
  O      -1.271144      1.079561      2.359387
  Br     -1.883239      1.327116      5.087775
  N      -2.792075     -2.975611      2.377064
  C      -5.954467     -6.036521      4.224584
  C      -7.054459     -6.888939      4.477851
  C      -8.321230     -6.332237      4.531236
  C      -8.501589     -4.961154      4.322449
  C      -7.393450     -4.169722      4.008701
  C      -7.679085     -2.727921      3.735522
  O      -8.595237     -2.136000      4.281658
  C      -6.892337     -2.061513      2.595554
  O      -6.197578     -2.607664      1.795596
  Br     -7.284076     -0.110602      2.448522
  N      -6.153283     -4.702544      3.939260
  C      -2.080040     -5.119619      5.562359
  C      -1.186277     -5.731440      6.470778
  C      -1.640931     -5.988382      7.753978
  C      -2.960486     -5.680228      8.118526
  C      -3.772551     -5.026790      7.192527
  C      -5.205488     -4.751529      7.530741
  O      -5.965613     -5.660420      7.859139
  C      -5.612246     -3.306542      7.507728
  O      -4.860492     -2.361411      7.443248
  Br     -7.561436     -3.052699      7.656330
  N      -3.320858     -4.709373      5.967562
  H      -3.252573     -3.957440     -0.837763
  H      -1.884564     -1.885470     -1.187478
  H      -1.203418     -0.499969      0.764493
  H      -6.891917     -7.951456      4.652604
  H      -9.185211     -6.964182      4.742199
  H      -9.482416     -4.493790      4.372466
  H      -0.179355     -6.001597      6.155337
  H      -0.977256     -6.459522      8.481049
  H      -3.357664     -5.926564      9.101399
  N      -4.432428     -2.649853      4.408373
  N      -4.976026     -1.524208      4.743836
  H      -5.180776     -1.378075      5.741648
  H      -4.693040     -0.689945      4.218869
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.931625417719
  N      -3.939048     -4.740369      1.841785
  C      -4.165823     -5.958953      1.105729
  C      -2.921770     -6.879197      1.176822
  N      -2.540975     -7.223784      2.522381
  C      -3.370712     -8.150077      3.256823
  C      -4.009844     -7.523574      4.512274
  N      -4.635764     -6.267125      4.199396
  Mo     -3.954723     -4.279230      3.850641
  N      -1.982872     -4.892535      4.241440
  C      -0.971212     -5.445491      3.374644
  C      -1.213611     -6.931022      3.010576
  H       0.028882     -5.351759      3.835172
  H      -0.946896     -4.840307      2.456432
  H      -1.048393     -7.543334      3.910611
  H      -0.432398     -7.225077      2.279837
  H      -4.728518     -8.231468      4.957219
  H      -3.224390     -7.357863      5.269529
  H      -4.174682     -8.494536      2.587719
  H      -2.801761     -9.050270      3.564712
  H      -4.403006     -5.746735      0.048767
  H      -5.034925     -6.474353      1.536875
  H      -2.076700     -6.356959      0.702171
  H      -3.131376     -7.778992      0.560712
  C      -3.207343     -3.717878      1.330718
  C      -2.892640     -3.358976      0.009303
  C      -2.160983     -2.189704     -0.172297
  C      -1.790840     -1.394796      0.915866
  C      -2.141229     -1.797553      2.216163
  C      -1.780276     -1.059880      3.453856
  O      -1.688678     -1.615271      4.549944
  C      -1.594597      0.441677      3.324787
  O      -1.299080      1.092224      2.361476
  Br     -1.925743      1.343451      5.085734
  N      -2.790207     -2.969922      2.384206
  C      -5.954473     -6.031501      4.227898
  C      -7.055391     -6.882539      4.478583
  C      -8.322634     -6.324018      4.523897
  C      -8.501613     -4.953705      4.308134
  C      -7.391328     -4.165171      3.992868
  C      -7.671226     -2.723426      3.707182
  O      -8.594594     -2.127709      4.237261
  C      -6.876396     -2.068868      2.566268
  O      -6.205657     -2.635796      1.759296
  Br     -7.222749     -0.110547      2.421197
  N      -6.153175     -4.701574      3.928291
  C      -2.065617     -5.122538      5.563376
  C      -1.173510     -5.735922      6.471774
  C      -1.622087     -5.988004      7.758594
  C      -2.938738     -5.675974      8.126108
  C      -3.751597     -5.022704      7.200209
  C      -5.185830     -4.756976      7.538529
  O      -5.936795     -5.671032      7.875474
  C      -5.606283     -3.315459      7.504783
  O      -4.862706     -2.363941      7.446349
  Br     -7.561975     -3.079544      7.630987
  N      -3.303267     -4.705559      5.974053
  H      -3.241779     -3.956053     -0.831906
  H      -1.884247     -1.875825     -1.180169
  H      -1.214718     -0.485188      0.772931
  H      -6.895228     -7.944104      4.661543
  H      -9.186924     -6.955688      4.734725
  H      -9.482152     -4.485171      4.352855
  H      -0.169582     -6.014922      6.153809
  H      -0.956429     -6.459396      8.483620
  H      -3.334604     -5.920852      9.109888
  N      -4.436113     -2.655506      4.417611
  N      -4.999807     -1.541163      4.760514
  H      -5.171007     -1.397135      5.765724
  H      -4.736668     -0.701955      4.231661
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.931958834852
  N      -3.931184     -4.737382      1.848434
  C      -4.170508     -5.952019      1.109154
  C      -2.934699     -6.882257      1.179515
  N      -2.556499     -7.221680      2.528039
  C      -3.388278     -8.145808      3.263630
  C      -4.012602     -7.517927      4.526181
  N      -4.633851     -6.256748      4.221585
  Mo     -3.943699     -4.281445      3.855535
  N      -1.973106     -4.898436      4.241055
  C      -0.968194     -5.457354      3.370259
  C      -1.223697     -6.941672      3.009500
  H       0.034362     -5.370327      3.826507
  H      -0.943976     -4.853555      2.451102
  H      -1.059250     -7.553513      3.909930
  H      -0.448546     -7.243483      2.275532
  H      -4.731256     -8.221192      4.978204
  H      -3.218786     -7.357638      5.275566
  H      -4.199577     -8.480961      2.598867
  H      -2.825334     -9.052116      3.564765
  H      -4.408738     -5.735230      0.053528
  H      -5.043781     -6.459910      1.541217
  H      -2.085587     -6.370099      0.701293
  H      -3.152414     -7.783463      0.568599
  C      -3.204072     -3.712874      1.336559
  C      -2.889315     -3.353611      0.014534
  C      -2.163589     -2.180000     -0.165808
  C      -1.798299     -1.383459      0.923144
  C      -2.145265     -1.789010      2.222881
  C      -1.785866     -1.053253      3.461963
  O      -1.689443     -1.612573      4.555018
  C      -1.608790      0.450637      3.338512
  O      -1.311256      1.107059      2.380056
  Br     -1.954878      1.342730      5.099799
  N      -2.789748     -2.963267      2.390751
  C      -5.954522     -6.025960      4.229999
  C      -7.056447     -6.876550      4.476544
  C      -8.323867     -6.318454      4.510806
  C      -8.502563     -4.949593      4.286746
  C      -7.390360     -4.163363      3.971492
  C      -7.671779     -2.724711      3.673522
  O      -8.601360     -2.127225      4.190993
  C      -6.867414     -2.077558      2.538080
  O      -6.217912     -2.659433      1.724954
  Br     -7.163115     -0.112012      2.409460
  N      -6.152755     -4.700699      3.914697
  C      -2.049130     -5.125618      5.564200
  C      -1.157019     -5.740317      6.472159
  C      -1.600222     -5.989185      7.761556
  C      -2.914694     -5.673191      8.132688
  C      -3.727971     -5.019027      7.208407
  C      -5.162524     -4.756821      7.551269
  O      -5.907010     -5.673133      7.896483
  C      -5.590380     -3.318170      7.506939
  O      -4.849955     -2.364118      7.446873
  Br     -7.549295     -3.089590      7.617333
  N      -3.283073     -4.703397      5.980841
  H      -3.233990     -3.953036     -0.826643
  H      -1.887708     -1.864668     -1.173405
  H      -1.227005     -0.470384      0.782403
  H      -6.898719     -7.936820      4.668663
  H      -9.187993     -6.950765      4.720261
  H      -9.483359     -4.481138      4.323654
  H      -0.155660     -6.026077      6.151760
  H      -0.931831     -6.460963      8.483627
  H      -3.309545     -5.915862      9.117426
  N      -4.440744     -2.664275      4.422601
  N      -5.027426     -1.559956      4.760559
  H      -5.182819     -1.410398      5.768063
  H      -4.799140     -0.720803      4.215519
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.932201512593
  N      -3.919830     -4.737474      1.851318
  C      -4.173377     -5.947691      1.109263
  C      -2.946592     -6.889259      1.180626
  N      -2.571662     -7.221911      2.532214
  C      -3.407013     -8.142116      3.268559
  C      -4.016956     -7.512156      4.537313
  N      -4.633680     -6.246233      4.239659
  Mo     -3.932808     -4.284632      3.856796
  N      -1.963182     -4.905190      4.238370
  C      -0.964739     -5.471364      3.364728
  C      -1.234099     -6.954455      3.008549
  H       0.040154     -5.391515      3.816875
  H      -0.939553     -4.869782      2.444113
  H      -1.072679     -7.565889      3.909791
  H      -0.464471     -7.265682      2.272680
  H      -4.735572     -8.211013      4.995941
  H      -3.215998     -7.356298      5.279520
  H      -4.225487     -8.466746      2.607574
  H      -2.851837     -9.055147      3.564219
  H      -4.411114     -5.726988      0.054488
  H      -5.051817     -6.445836      1.542463
  H      -2.093294     -6.388641      0.697731
  H      -3.173624     -7.792391      0.576193
  C      -3.195678     -3.710596      1.340729
  C      -2.878862     -3.350801      0.018788
  C      -2.161311     -2.171540     -0.158542
  C      -1.804305     -1.372442      0.932504
  C      -2.149731     -1.782320      2.230573
  C      -1.797332     -1.045912      3.472556
  O      -1.690578     -1.608860      4.562321
  C      -1.639304      0.460129      3.352724
  O      -1.348834      1.122935      2.396399
  Br     -1.997814      1.341259      5.115324
  N      -2.787575     -2.959797      2.395936
  C      -5.955705     -6.018456      4.229482
  C      -7.059170     -6.867732      4.472496
  C      -8.325592     -6.306253      4.500011
  C      -8.500957     -4.936901      4.272125
  C      -7.385447     -4.155281      3.955126
  C      -7.660878     -2.717067      3.649565
  O      -8.593542     -2.113744      4.154923
  C      -6.857180     -2.086661      2.504665
  O      -6.225992     -2.688051      1.689681
  Br     -7.118868     -0.119311      2.366339
  N      -6.151252     -4.696811      3.901592
  C      -2.032068     -5.127309      5.562987
  C      -1.138459     -5.738736      6.471982
  C      -1.577725     -5.983913      7.763649
  C      -2.891016     -5.667017      8.137055
  C      -3.706159     -5.014628      7.213198
  C      -5.142298     -4.760442      7.561274
  O      -5.876164     -5.682854      7.913664
  C      -5.582510     -3.327126      7.513414
  O      -4.849740     -2.366598      7.450496
  Br     -7.543679     -3.114231      7.627343
  N      -3.263490     -4.701732      5.984516
  H      -3.215597     -3.953029     -0.823473
  H      -1.885566     -1.853849     -1.165414
  H      -1.240328     -0.454420      0.794276
  H      -6.905812     -7.927434      4.670935
  H      -9.191183     -6.936795      4.708877
  H      -9.480659     -4.465985      4.305616
  H      -0.138639     -6.028261      6.149776
  H      -0.906065     -6.453569      8.484013
  H      -3.285077     -5.907954      9.122558
  N      -4.442168     -2.672323      4.427732
  N      -5.048675     -1.580617      4.768016
  H      -5.176098     -1.431603      5.779613
  H      -4.854718     -0.742062      4.209533
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.932395114258
  N      -3.910642     -4.736520      1.853585
  C      -4.175745     -5.942491      1.108904
  C      -2.957561     -6.895007      1.182558
  N      -2.585333     -7.221779      2.536652
  C      -3.422409     -8.140245      3.272942
  C      -4.021953     -7.511033      4.547246
  N      -4.634493     -6.241177      4.255770
  Mo     -3.923523     -4.289141      3.859146
  N      -1.956065     -4.912661      4.238121
  C      -0.962517     -5.484110      3.361853
  C      -1.243699     -6.965456      3.007902
  H       0.044225     -5.410784      3.810589
  H      -0.936690     -4.883024      2.440896
  H      -1.084644     -7.578093      3.908817
  H      -0.479580     -7.283829      2.269342
  H      -4.740516     -8.207711      5.009175
  H      -3.216307     -7.358921      5.284753
  H      -4.246072     -8.456603      2.614480
  H      -2.872155     -9.058298      3.562765
  H      -4.411062     -5.718723      0.054355
  H      -5.059281     -6.432088      1.541742
  H      -2.100421     -6.405056      0.695474
  H      -3.192929     -7.800067      0.584357
  C      -3.190089     -3.705933      1.344919
  C      -2.872376     -3.343993      0.023673
  C      -2.162335     -2.160251     -0.152449
  C      -1.811700     -1.358879      0.939713
  C      -2.155100     -1.773428      2.236654
  C      -1.808369     -1.036075      3.480325
  O      -1.705297     -1.599830      4.570432
  C      -1.658231      0.469546      3.362393
  O      -1.367434      1.135505      2.408129
  Br     -2.034344      1.345663      5.124165
  N      -2.787134     -2.954310      2.400685
  C      -5.956889     -6.014827      4.227985
  C      -7.062158     -6.862283      4.467948
  C      -8.327670     -6.298258      4.489714
  C      -8.500087     -4.929356      4.258221
  C      -7.382248     -4.151465      3.939434
  C      -7.654701     -2.714879      3.624254
  O      -8.581519     -2.100941      4.127206
  C      -6.846582     -2.099354      2.475199
  O      -6.237508     -2.716489      1.656068
  Br     -7.063324     -0.127694      2.338489
  N      -6.149265     -4.695926      3.888618
  C      -2.017780     -5.130660      5.564281
  C      -1.121968     -5.737453      6.474211
  C      -1.558843     -5.980749      7.767254
  C      -2.871014     -5.664394      8.143244
  C      -3.687540     -5.013324      7.219629
  C      -5.124195     -4.760114      7.569879
  O      -5.855524     -5.684192      7.924450
  C      -5.566128     -3.329804      7.519500
  O      -4.834216     -2.367104      7.458367
  Br     -7.527366     -3.119225      7.624147
  N      -3.246773     -4.703993      5.989849
  H      -3.202655     -3.948263     -0.819688
  H      -1.887796     -1.840642     -1.159023
  H      -1.255164     -0.436316      0.802286
  H      -6.912422     -7.921542      4.671316
  H      -9.194937     -6.926841      4.697611
  H      -9.479161     -4.456821      4.288005
  H      -0.122445     -6.027203      6.151085
  H      -0.884169     -6.448403      8.486188
  H      -3.264063     -5.904351      9.129418
  N      -4.444361     -2.683665      4.436892
  N      -5.067094     -1.601111      4.776263
  H      -5.176634     -1.445155      5.789610
  H      -4.913050     -0.767504      4.197965
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.932608310421
  N      -3.903621     -4.738998      1.852871
  C      -4.176693     -5.940791      1.105556
  C      -2.965449     -6.902238      1.183242
  N      -2.595912     -7.223281      2.539512
  C      -3.434562     -8.140384      3.275449
  C      -4.028065     -7.511926      4.552952
  N      -4.637683     -6.239408      4.265315
  Mo     -3.916801     -4.295248      3.858592
  N      -1.951527     -4.919751      4.237146
  C      -0.961245     -5.495396      3.359600
  C      -1.251389     -6.975314      3.007608
  H       0.046734     -5.427005      3.805960
  H      -0.934619     -4.894875      2.438230
  H      -1.094924     -7.588898      3.908382
  H      -0.491408     -7.299575      2.267435
  H      -4.746938     -8.207456      5.016052
  H      -3.220386     -7.361790      5.288333
  H      -4.261281     -8.451179      2.618206
  H      -2.887811     -9.061825      3.561569
  H      -4.407404     -5.714512      0.050615
  H      -5.065152     -6.423556      1.536185
  H      -2.105201     -6.421166      0.692702
  H      -3.207217     -7.809360      0.590917
  C      -3.186619     -3.703187      1.347969
  C      -2.869341     -3.337626      0.027834
  C      -2.166411     -2.149379     -0.144978
  C      -1.821062     -1.347945      0.949337
  C      -2.162812     -1.768196      2.245040
  C      -1.821980     -1.032907      3.492364
  O      -1.723352     -1.600659      4.581362
  C      -1.672638      0.471468      3.379453
  O      -1.379311      1.140921      2.428124
  Br     -2.051499      1.341483      5.144528
  N      -2.789567     -2.952600      2.405295
  C      -5.959505     -6.012715      4.223358
  C      -7.067059     -6.857373      4.461462
  C      -8.330869     -6.288486      4.481055
  C      -8.498434     -4.918969      4.249367
  C      -7.377617     -4.146162      3.928228
  C      -7.641273     -2.708547      3.609838
  O      -8.560712     -2.084226      4.112791
  C      -6.837654     -2.111574      2.446914
  O      -6.249366     -2.744026      1.624068
  Br     -7.011374     -0.135948      2.307580
  N      -6.147405     -4.695345      3.876307
  C      -2.005529     -5.131422      5.564435
  C      -1.104114     -5.726574      6.475814
  C      -1.538849     -5.966987      7.770598
  C      -2.851505     -5.656321      8.148701
  C      -3.672773     -5.011504      7.223910
  C      -5.110271     -4.761007      7.575221
  O      -5.839110     -5.688270      7.928357
  C      -5.554305     -3.333822      7.525432
  O      -4.823908     -2.368945      7.460732
  Br     -7.514370     -3.126536      7.632196
  N      -3.234363     -4.707588      5.992782
  H      -3.193544     -3.942560     -0.817408
  H      -1.892993     -1.826005     -1.150666
  H      -1.271288     -0.421386      0.812986
  H      -6.921742     -7.916785      4.666957
  H      -9.200858     -6.913376      4.688723
  H      -9.475944     -4.443096      4.279582
  H      -0.103069     -6.010979      6.152657
  H      -0.859441     -6.427744      8.489634
  H      -3.241887     -5.894966      9.136213
  N      -4.449096     -2.695853      4.443038
  N      -5.085887     -1.620537      4.778440
  H      -5.174587     -1.449713      5.791559
  H      -4.975180     -0.797199      4.176322
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.932985405516
  N      -3.901746     -4.743100      1.851200
  C      -4.177562     -5.941549      1.101438
  C      -2.971050     -6.909058      1.184537
  N      -2.603904     -7.225946      2.542424
  C      -3.443415     -8.142427      3.278466
  C      -4.037023     -7.514677      4.556229
  N      -4.645105     -6.241418      4.269122
  Mo     -3.915112     -4.301385      3.857581
  N      -1.953021     -4.924593      4.237101
  C      -0.964101     -5.501979      3.358903
  C      -1.258047     -6.981415      3.009285
  H       0.044620     -5.435115      3.803565
  H      -0.938023     -4.902189      2.436931
  H      -1.103092     -7.594703      3.910569
  H      -0.500119     -7.309143      2.268649
  H      -4.756751     -8.210503      5.017605
  H      -3.230576     -7.364589      5.292922
  H      -4.270409     -8.452131      2.620989
  H      -2.897460     -9.064684      3.563657
  H      -4.401446     -5.713812      0.045369
  H      -5.070372     -6.420607      1.527471
  H      -2.108503     -6.433692      0.692355
  H      -3.216303     -7.817904      0.596434
  C      -3.188117     -3.701346      1.351329
  C      -2.873863     -3.330262      0.032564
  C      -2.176280     -2.138263     -0.135684
  C      -1.832764     -1.339801      0.961542
  C      -2.171917     -1.766494      2.256289
  C      -1.833418     -1.036926      3.507704
  O      -1.742470     -1.610578      4.594975
  C      -1.670198      0.465002      3.401524
  O      -1.374754      1.136162      2.451884
  Br     -2.027379      1.331657      5.174309
  N      -2.795599     -2.953770      2.411281
  C      -5.965288     -6.011093      4.218990
  C      -7.075847     -6.851590      4.457152
  C      -8.337548     -6.277332      4.473647
  C      -8.499516     -4.907792      4.237654
  C      -7.375817     -4.140817      3.913392
  C      -7.631287     -2.703352      3.584642
  O      -8.539845     -2.066176      4.090088
  C      -6.830176     -2.123372      2.408758
  O      -6.255336     -2.764926      1.584137
  Br     -6.972925     -0.143728      2.264884
  N      -6.147343     -4.694530      3.864968
  C      -1.998079     -5.128163      5.565503
  C      -1.083203     -5.705451      6.472955
  C      -1.511425     -5.942351      7.771204
  C      -2.825626     -5.644473      8.154737
  C      -3.659597     -5.012727      7.230356
  C      -5.097683     -4.769833      7.584782
  O      -5.820628     -5.702171      7.938612
  C      -5.548934     -3.346551      7.533833
  O      -4.824215     -2.377533      7.457614
  Br     -7.507640     -3.148822      7.658017
  N      -3.228977     -4.713451      5.996325
  H      -3.194744     -3.933800     -0.814944
  H      -1.904701     -1.809306     -1.140097
  H      -1.287604     -0.410495      0.826348
  H      -6.934689     -7.911034      4.665188
  H      -9.211031     -6.897173      4.681726
  H      -9.475540     -4.428560      4.265453
  H      -0.080477     -5.979176      6.146071
  H      -0.823590     -6.391287      8.489850
  H      -3.207907     -5.882735      9.145464
  N      -4.456143     -2.707423      4.449922
  N      -5.100538     -1.635490      4.780141
  H      -5.174836     -1.447436      5.791035
  H      -5.025021     -0.823716      4.157014
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.933423541508
  N      -3.905143     -4.749256      1.849614
  C      -4.178514     -5.945880      1.098198
  C      -2.974228     -6.915868      1.187745
  N      -2.609784     -7.230584      2.546909
  C      -3.449642     -8.146986      3.283495
  C      -4.049406     -7.519256      4.558414
  N      -4.656744     -6.247192      4.268049
  Mo     -3.918613     -4.307666      3.856619
  N      -1.961643     -4.926904      4.238765
  C      -0.972265     -5.503748      3.360481
  C      -1.264340     -6.984136      3.014585
  H       0.036727     -5.434279      3.804070
  H      -0.948347     -4.905629      2.437285
  H      -1.109407     -7.594757      3.917695
  H      -0.505900     -7.313029      2.275063
  H      -4.770839     -8.216338      5.015400
  H      -3.247130     -7.368052      5.299650
  H      -4.274161     -8.459996      2.624321
  H      -2.902028     -9.067517      3.570831
  H      -4.394459     -5.718104      0.040446
  H      -5.074620     -6.424701      1.517934
  H      -2.109914     -6.442493      0.696647
  H      -3.219350     -7.825858      0.601441
  C      -3.194223     -3.702166      1.354884
  C      -2.885596     -3.324262      0.037374
  C      -2.191765     -2.129143     -0.125784
  C      -1.847326     -1.335824      0.974551
  C      -2.182434     -1.768656      2.268882
  C      -1.843172     -1.046953      3.523673
  O      -1.764447     -1.626464      4.609291
  C      -1.665635      0.453761      3.427236
  O      -1.373494      1.128586      2.479282
  Br     -1.989410      1.314056      5.210808
  N      -2.804553     -2.958349      2.418408
  C      -5.974706     -6.009697      4.214253
  C      -7.089986     -6.843685      4.454212
  C      -8.348950     -6.263263      4.464132
  C      -8.503495     -4.894153      4.219047
  C      -7.375541     -4.134724      3.894053
  C      -7.618648     -2.697508      3.553082
  O      -8.525577     -2.051418      4.048819
  C      -6.812726     -2.132142      2.369194
  O      -6.245732     -2.775919      1.542011
  Br     -6.929368     -0.146900      2.227439
  N      -6.148848     -4.693400      3.853654
  C      -1.997392     -5.121693      5.568398
  C      -1.059533     -5.679454      6.460789
  C      -1.473805     -5.912553      7.765421
  C      -2.788855     -5.629855      8.161295
  C      -3.644318     -5.014553      7.242559
  C      -5.081782     -4.784077      7.604436
  O      -5.797775     -5.723919      7.953617
  C      -5.544801     -3.364269      7.553492
  O      -4.828608     -2.389211      7.479270
  Br     -7.506418     -3.183862      7.654862
  N      -3.230558     -4.719930      6.002517
  H      -3.206556     -3.924814     -0.812174
  H      -1.923118     -1.793100     -1.128681
  H      -1.304942     -0.404762      0.840700
  H      -6.953197     -7.902682      4.667448
  H      -9.226908     -6.876383      4.673194
  H      -9.477568     -4.410480      4.240826
  H      -0.057822     -5.941195      6.122222
  H      -0.774077     -6.347764      8.481185
  H      -3.155466     -5.868359      9.157868
  N      -4.465375     -2.718037      4.456562
  N      -5.110352     -1.644565      4.778894
  H      -5.184298     -1.441951      5.786481
  H      -5.050125     -0.841186      4.142598
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.933519207385
  N      -3.908402     -4.751725      1.853238
  C      -4.182023     -5.945853      1.099196
  C      -2.980999     -6.919435      1.191719
  N      -2.618387     -7.233568      2.551893
  C      -3.457850     -8.150599      3.288847
  C      -4.059175     -7.523907      4.563802
  N      -4.665158     -6.252038      4.273646
  Mo     -3.919962     -4.314496      3.860686
  N      -1.968065     -4.930781      4.241799
  C      -0.980273     -5.506883      3.360949
  C      -1.272290     -6.987802      3.018361
  H       0.029804     -5.435750      3.801747
  H      -0.959759     -4.910046      2.436838
  H      -1.116327     -7.595996      3.922906
  H      -0.514657     -7.318126      2.278649
  H      -4.781741     -8.221752      5.018008
  H      -3.258251     -7.374129      5.306914
  H      -4.282080     -8.464317      2.629555
  H      -2.909368     -9.070758      3.575446
  H      -4.392991     -5.716337      0.040808
  H      -5.080901     -6.423939      1.514270
  H      -2.114730     -6.448763      0.701442
  H      -3.227621     -7.829557      0.606372
  C      -3.201633     -3.699682      1.362650
  C      -2.899755     -3.313642      0.046224
  C      -2.211505     -2.114227     -0.111912
  C      -1.866212     -1.326468      0.991738
  C      -2.194483     -1.766822      2.285454
  C      -1.852241     -1.052627      3.542351
  O      -1.770606     -1.638527      4.624512
  C      -1.660169      0.447518      3.453297
  O      -1.377169      1.125428      2.504967
  Br     -1.940765      1.301473      5.247319
  N      -2.813536     -2.959437      2.430198
  C      -5.981998     -6.009147      4.214078
  C      -7.101918     -6.837064      4.455295
  C      -8.358713     -6.252581      4.456293
  C      -8.507352     -4.884695      4.200029
  C      -7.375403     -4.132115      3.875325
  C      -7.608550     -2.697083      3.519700
  O      -8.516034     -2.042109      4.001916
  C      -6.791704     -2.144767      2.334865
  O      -6.238161     -2.791874      1.502801
  Br     -6.875086     -0.153894      2.200779
  N      -6.149731     -4.694236      3.844551
  C      -1.995068     -5.119714      5.574096
  C      -1.039469     -5.669484      6.450302
  C      -1.437700     -5.894074      7.762737
  C      -2.749088     -5.612546      8.173478
  C      -3.622481     -5.012654      7.260109
  C      -5.058475     -4.786889      7.627658
  O      -5.761705     -5.722333      8.012487
  C      -5.544452     -3.377517      7.507420
  O      -4.844930     -2.396969      7.379250
  Br     -7.510692     -3.224597      7.592347
  N      -3.227092     -4.726301      6.012952
  H      -3.221263     -3.911115     -0.805192
  H      -1.947559     -1.770167     -1.113350
  H      -1.327827     -0.392616      0.860589
  H      -6.968727     -7.895011      4.676113
  H      -9.239998     -6.860608      4.666154
  H      -9.479947     -4.397704      4.213085
  H      -0.041477     -5.926951      6.099175
  H      -0.728321     -6.319722      8.474839
  H      -3.100143     -5.845358      9.177039
  N      -4.473476     -2.731984      4.473089
  N      -5.120061     -1.659325      4.793758
  H      -5.188233     -1.447094      5.799326
  H      -5.076920     -0.861234      4.148957
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.934040460057
  N      -3.908238     -4.753363      1.851703
  C      -4.181534     -5.946376      1.096337
  C      -2.983893     -6.923358      1.193881
  N      -2.624619     -7.234493      2.556108
  C      -3.463684     -8.152149      3.293195
  C      -4.067308     -7.525592      4.567604
  N      -4.672143     -6.254189      4.276255
  Mo     -3.921594     -4.319759      3.858879
  N      -1.973469     -4.931332      4.241292
  C      -0.986541     -5.507200      3.359180
  C      -1.278085     -6.989216      3.021913
  H       0.024332     -5.433428      3.797657
  H      -0.969132     -4.912970      2.433363
  H      -1.121843     -7.593625      3.928911
  H      -0.520689     -7.322213      2.283122
  H      -4.791081     -8.223835      5.019450
  H      -3.267971     -7.376651      5.312573
  H      -4.287262     -8.466986      2.633570
  H      -2.914458     -9.071706      3.580170
  H      -4.387468     -5.716263      0.037097
  H      -5.083396     -6.422872      1.507135
  H      -2.115130     -6.456473      0.704386
  H      -3.231566     -7.834530      0.610727
  C      -3.206078     -3.697418      1.363814
  C      -2.908193     -3.305337      0.048352
  C      -2.226909     -2.101174     -0.106284
  C      -1.883590     -1.316297      0.999618
  C      -2.206313     -1.762488      2.292671
  C      -1.862369     -1.052302      3.550183
  O      -1.770680     -1.642193      4.629434
  C      -1.655859      0.447030      3.462822
  O      -1.384013      1.124915      2.511341
  Br     -1.890040      1.299139      5.263924
  N      -2.821296     -2.958094      2.434482
  C      -5.988459     -6.008747      4.207069
  C      -7.112176     -6.831913      4.448638
  C      -8.367831     -6.245877      4.437230
  C      -8.512480     -4.880140      4.167343
  C      -7.377057     -4.133059      3.843956
  C      -7.602602     -2.701930      3.470843
  O      -8.511514     -2.037098      3.936206
  C      -6.770441     -2.163628      2.289289
  O      -6.231999     -2.817051      1.453774
  Br     -6.818931     -0.168348      2.158987
  N      -6.151514     -4.696607      3.825522
  C      -1.994775     -5.115117      5.577365
  C      -1.029877     -5.663260      6.444479
  C      -1.417373     -5.886227      7.760986
  C      -2.724954     -5.605571      8.180687
  C      -3.607536     -5.011228      7.273080
  C      -5.042690     -4.792575      7.646115
  O      -5.738878     -5.729774      8.038921
  C      -5.526802     -3.379533      7.554566
  O      -4.824356     -2.396228      7.483089
  Br     -7.491185     -3.222064      7.696658
  N      -3.225975     -4.729185      6.019738
  H      -3.227873     -3.901870     -0.804354
  H      -1.966523     -1.751245     -1.106627
  H      -1.350067     -0.379164      0.870958
  H      -6.981432     -7.888147      4.679227
  H      -9.251453     -6.850509      4.647049
  H      -9.484323     -4.391499      4.168665
  H      -0.034024     -5.917032      6.086053
  H      -0.702745     -6.308130      8.470126
  H      -3.066577     -5.836964      9.187906
  N      -4.485630     -2.744272      4.479746
  N      -5.138761     -1.674142      4.793899
  H      -5.200610     -1.449236      5.796970
  H      -5.117495     -0.884937      4.136918
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.934296946338
  N      -3.901908     -4.750337      1.853932
  C      -4.184797     -5.941642      1.098823
  C      -2.993630     -6.926390      1.196276
  N      -2.633706     -7.232757      2.559863
  C      -3.472971     -8.148349      3.299075
  C      -4.066739     -7.520328      4.577952
  N      -4.667967     -6.245854      4.290895
  Mo     -3.910416     -4.321083      3.859998
  N      -1.961091     -4.934239      4.236209
  C      -0.981052     -5.514849      3.350041
  C      -1.282800     -6.996290      3.019083
  H       0.032646     -5.444312      3.782353
  H      -0.966792     -4.923345      2.422461
  H      -1.126898     -7.598648      3.927473
  H      -0.530974     -7.337112      2.278148
  H      -4.790886     -8.215651      5.033660
  H      -3.262495     -7.375277      5.317994
  H      -4.301622     -8.457865      2.643398
  H      -2.927150     -9.071147      3.582372
  H      -4.391798     -5.710210      0.040173
  H      -5.089438     -6.411060      1.511757
  H      -2.122789     -6.468359      0.702188
  H      -3.249024     -7.838691      0.618462
  C      -3.203949     -3.693516      1.364065
  C      -2.908963     -3.300137      0.048100
  C      -2.233613     -2.092699     -0.107225
  C      -1.892690     -1.305927      0.998546
  C      -2.211037     -1.754526      2.291507
  C      -1.868378     -1.044263      3.550125
  O      -1.789837     -1.633231      4.630566
  C      -1.688583      0.459336      3.469124
  O      -1.428211      1.146574      2.521051
  Br     -1.938063      1.296819      5.273428
  N      -2.820053     -2.952476      2.434322
  C      -5.984679     -6.000915      4.213204
  C      -7.110591     -6.820122      4.457806
  C      -8.365020     -6.231559      4.442400
  C      -8.506746     -4.867077      4.164337
  C      -7.369114     -4.125828      3.834566
  C      -7.589791     -2.697734      3.449824
  O      -8.497704     -2.023364      3.903956
  C      -6.754777     -2.177316      2.264690
  O      -6.243249     -2.847091      1.425889
  Br     -6.755693     -0.181538      2.130622
  N      -6.145267     -4.692772      3.819425
  C      -1.976994     -5.115064      5.576405
  C      -1.025020     -5.671952      6.456748
  C      -1.413896     -5.896147      7.771494
  C      -2.718291     -5.612649      8.186800
  C      -3.590397     -5.011570      7.277914
  C      -5.028444     -4.802086      7.647480
  O      -5.725760     -5.747924      8.016103
  C      -5.510651     -3.387032      7.599315
  O      -4.807409     -2.403263      7.540408
  Br     -7.481735     -3.236494      7.592636
  N      -3.206557     -4.728385      6.023195
  H      -3.226366     -3.898399     -0.804258
  H      -1.976659     -1.741699     -1.108059
  H      -1.364844     -0.365708      0.870173
  H      -6.983007     -7.875064      4.696182
  H      -9.249430     -6.833790      4.655829
  H      -9.477339     -4.375986      4.161898
  H      -0.028022     -5.931041      6.104809
  H      -0.702870     -6.324509      8.480286
  H      -3.066321     -5.846570      9.191261
  N      -4.481463     -2.750352      4.487414
  N      -5.145057     -1.686577      4.798763
  H      -5.188991     -1.452031      5.800785
  H      -5.153202     -0.907655      4.129441
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.934880317538
  N      -3.899693     -4.752808      1.854339
  C      -4.185770     -5.941755      1.097346
  C      -2.999762     -6.932185      1.199784
  N      -2.643896     -7.236085      2.565234
  C      -3.484971     -8.151012      3.303167
  C      -4.077448     -7.523585      4.583316
  N      -4.674782     -6.247237      4.297462
  Mo     -3.908202     -4.328425      3.860395
  N      -1.962601     -4.940882      4.237109
  C      -0.984736     -5.524563      3.350478
  C      -1.291697     -7.005599      3.023681
  H       0.029974     -5.455450      3.780564
  H      -0.971485     -4.935175      2.421523
  H      -1.138614     -7.606099      3.933759
  H      -0.541675     -7.351986      2.283506
  H      -4.803665     -8.218127      5.036957
  H      -3.273568     -7.381589      5.324194
  H      -4.314416     -8.457578      2.647104
  H      -2.941311     -9.075477      3.585120
  H      -4.387498     -5.709015      0.038012
  H      -5.094370     -6.407001      1.506501
  H      -2.125788     -6.480006      0.705838
  H      -3.258531     -7.845125      0.624692
  C      -3.205110     -3.691645      1.367870
  C      -2.912874     -3.292444      0.053199
  C      -2.244357     -2.080607     -0.097945
  C      -1.907717     -1.295574      1.010431
  C      -2.223072     -1.750377      2.302038
  C      -1.885436     -1.043352      3.563878
  O      -1.812893     -1.635878      4.642899
  C      -1.712279      0.461479      3.490683
  O      -1.466958      1.156170      2.543939
  Br     -1.962468      1.288495      5.299349
  N      -2.825769     -2.952143      2.440811
  C      -5.990290     -5.998477      4.210376
  C      -7.120609     -6.811072      4.456470
  C      -8.372358     -6.216619      4.433093
  C      -8.506887     -4.852885      4.145802
  C      -7.364329     -4.120016      3.814684
  C      -7.570449     -2.693349      3.418276
  O      -8.476655     -2.006891      3.857535
  C      -6.725194     -2.192486      2.229875
  O      -6.235770     -2.872215      1.384881
  Br     -6.668760     -0.195303      2.103818
  N      -6.143984     -4.692552      3.806430
  C      -1.970348     -5.115056      5.577832
  C      -1.005237     -5.663390      6.447058
  C      -1.382389     -5.884305      7.766433
  C      -2.685679     -5.603296      8.192753
  C      -3.570080     -5.010141      7.288852
  C      -5.006252     -4.801417      7.667113
  O      -5.699767     -5.745461      8.046744
  C      -5.502253     -3.393037      7.575769
  O      -4.808834     -2.402437      7.520605
  Br     -7.474837     -3.260630      7.602085
  N      -3.198235     -4.734021      6.029927
  H      -3.226883     -3.889781     -0.801032
  H      -1.990104     -1.724251     -1.097573
  H      -1.386589     -0.351389      0.884710
  H      -6.998435     -7.864865      4.702789
  H      -9.260303     -6.813136      4.647816
  H      -9.475147     -4.357178      4.136784
  H      -0.009905     -5.917015      6.085875
  H      -0.663603     -6.306807      8.470892
  H      -3.023129     -5.833824      9.201625
  N      -4.486069     -2.764117      4.499521
  N      -5.153728     -1.703070      4.809953
  H      -5.186209     -1.459302      5.809972
  H      -5.186292     -0.932671      4.130961
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.935408871486
  N      -3.901159     -4.753663      1.853955
  C      -4.184839     -5.942725      1.095691
  C      -3.000501     -6.933984      1.204667
  N      -2.651158     -7.237290      2.572246
  C      -3.493658     -8.154129      3.306133
  C      -4.090060     -7.529244      4.586455
  N      -4.684474     -6.252046      4.300002
  Mo     -3.913380     -4.336354      3.860124
  N      -1.970029     -4.943741      4.240474
  C      -0.991242     -5.528067      3.355322
  C      -1.299302     -7.009662      3.032919
  H       0.023626     -5.457127      3.784734
  H      -0.979432     -4.941490      2.424589
  H      -1.149829     -7.606923      3.945668
  H      -0.548228     -7.360475      2.295795
  H      -4.818691     -8.224608      5.034939
  H      -3.288782     -7.390425      5.330625
  H      -4.321314     -8.459618      2.647338
  H      -2.950401     -9.078725      3.588141
  H      -4.381349     -5.710018      0.035407
  H      -5.096068     -6.406950      1.500201
  H      -2.123546     -6.483540      0.714578
  H      -3.257874     -7.847119      0.629376
  C      -3.211206     -3.688501      1.369741
  C      -2.921015     -3.282588      0.056557
  C      -2.262399     -2.064904     -0.091310
  C      -1.932904     -1.280493      1.019320
  C      -2.244241     -1.742363      2.309148
  C      -1.913352     -1.034465      3.571989
  O      -1.810590     -1.630278      4.646519
  C      -1.736861      0.471029      3.496875
  O      -1.501611      1.164826      2.546881
  Br     -1.915062      1.292718      5.315087
  N      -2.837640     -2.949080      2.445232
  C      -5.998766     -6.001382      4.204560
  C      -7.133192     -6.807563      4.452856
  C      -8.383175     -6.209737      4.416793
  C      -8.512333     -4.848055      4.115596
  C      -7.364837     -4.122248      3.786214
  C      -7.555581     -2.699290      3.373928
  O      -8.462344     -1.998676      3.790516
  C      -6.685675     -2.214382      2.195379
  O      -6.220405     -2.899631      1.339624
  Br     -6.558251     -0.217617      2.093593
  N      -6.147137     -4.698109      3.790238
  C      -1.972119     -5.114535      5.579954
  C      -0.994505     -5.659499      6.435573
  C      -1.357243     -5.880522      7.759205
  C      -2.659053     -5.599120      8.198546
  C      -3.555751     -5.011684      7.301938
  C      -4.988167     -4.800266      7.693050
  O      -5.670516     -5.731830      8.117687
  C      -5.490812     -3.393998      7.573451
  O      -4.801939     -2.403165      7.495452
  Br     -7.463392     -3.266839      7.651368
  N      -3.198547     -4.740393      6.038666
  H      -3.230637     -3.879859     -0.799308
  H      -2.011831     -1.703336     -1.089969
  H      -1.421207     -0.330531      0.897577
  H      -7.015181     -7.859150      4.710685
  H      -9.273597     -6.802169      4.632470
  H      -9.478933     -4.349433      4.094536
  H      -0.001847     -5.908321      6.062918
  H      -0.631039     -6.300661      8.457306
  H      -2.984881     -5.826118      9.212126
  N      -4.495757     -2.778566      4.515147
  N      -5.159020     -1.716984      4.831067
  H      -5.181223     -1.472547      5.830996
  H      -5.201563     -0.946866      4.150783
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.936013559316
  N      -3.899768     -4.752564      1.853386
  C      -4.184999     -5.942019      1.095294
  C      -3.004085     -6.936238      1.209341
  N      -2.659569     -7.238079      2.578821
  C      -3.503978     -8.155393      3.309898
  C      -4.100430     -7.531775      4.591651
  N      -4.689990     -6.252275      4.305636
  Mo     -3.912157     -4.342574      3.859440
  N      -1.968853     -4.948206      4.240653
  C      -0.992105     -5.535452      3.355217
  C      -1.306082     -7.016955      3.038731
  H       0.023929     -5.464871      3.781642
  H      -0.982369     -4.952195      2.422367
  H      -1.160231     -7.610935      3.954151
  H      -0.556578     -7.375020      2.303438
  H      -4.832013     -8.226201      5.036634
  H      -3.299825     -7.397702      5.337258
  H      -4.331850     -8.457786      2.650034
  H      -2.962667     -9.081373      3.590952
  H      -4.378192     -5.709615      0.034398
  H      -5.099047     -6.402621      1.497591
  H      -2.124201     -6.489822      0.721026
  H      -3.262908     -7.849636      0.635178
  C      -3.213864     -3.685319      1.368775
  C      -2.925771     -3.274870      0.056464
  C      -2.275348     -2.052735     -0.090432
  C      -1.951146     -1.267489      1.021046
  C      -2.258615     -1.734505      2.309684
  C      -1.931349     -1.026255      3.573701
  O      -1.818575     -1.623173      4.646131
  C      -1.777957      0.483158      3.502934
  O      -1.587922      1.186156      2.549497
  Br     -1.991566      1.297625      5.319020
  N      -2.843632     -2.944954      2.445125
  C      -6.003004     -5.998688      4.203672
  C      -7.142365     -6.796019      4.457555
  C      -8.389462     -6.192033      4.412166
  C      -8.511595     -4.832554      4.096543
  C      -7.358644     -4.116552      3.764207
  C      -7.531062     -2.697674      3.335059
  O      -8.435894     -1.979939      3.727785
  C      -6.639944     -2.235180      2.163642
  O      -6.210461     -2.930039      1.295834
  Br     -6.424172     -0.243957      2.082673
  N      -6.144825     -4.698580      3.778313
  C      -1.965268     -5.116618      5.579774
  C      -0.985610     -5.662970      6.433721
  C      -1.339156     -5.885739      7.758847
  C      -2.639134     -5.604144      8.204642
  C      -3.538694     -5.016599      7.312244
  C      -4.968701     -4.805435      7.712383
  O      -5.648489     -5.731378      8.149943
  C      -5.477281     -3.400332      7.579225
  O      -4.792157     -2.407603      7.508089
  Br     -7.451224     -3.282899      7.650316
  N      -3.190070     -4.746490      6.046111
  H      -3.232030     -3.872911     -0.800137
  H      -2.028175     -1.688677     -1.089003
  H      -1.447179     -0.313126      0.901938
  H      -7.030575     -7.845291      4.727492
  H      -9.282685     -6.778714      4.631904
  H      -9.475501     -4.329171      4.065812
  H       0.005979     -5.910441      6.056658
  H      -0.609627     -6.307663      8.452172
  H      -2.960525     -5.830810      9.219755
  N      -4.494771     -2.789899      4.531610
  N      -5.149941     -1.726334      4.854762
  H      -5.155363     -1.479945      5.854221
  H      -5.207714     -0.959031      4.171327
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.936690404735
  N      -3.899855     -4.750556      1.850955
  C      -4.185994     -5.942444      1.095143
  C      -3.007183     -6.937744      1.214246
  N      -2.666709     -7.237050      2.585627
  C      -3.512644     -8.155191      3.313996
  C      -4.109907     -7.532690      4.596830
  N      -4.694941     -6.250993      4.310090
  Mo     -3.912402     -4.347190      3.856844
  N      -1.965725     -4.950574      4.239297
  C      -0.990937     -5.540563      3.353178
  C      -1.311076     -7.022133      3.043803
  H       0.026372     -5.469767      3.775847
  H      -0.984069     -4.961214      2.417832
  H      -1.168650     -7.612281      3.962205
  H      -0.563653     -7.388328      2.310362
  H      -4.844453     -8.226094      5.038205
  H      -3.310162     -7.402937      5.344028
  H      -4.340492     -8.454978      2.653078
  H      -2.972842     -9.082130      3.594674
  H      -4.377390     -5.712050      0.033562
  H      -5.101940     -6.399476      1.497074
  H      -2.125254     -6.494279      0.727218
  H      -3.266452     -7.851925      0.641398
  C      -3.217960     -3.682726      1.363073
  C      -2.930654     -3.270433      0.051188
  C      -2.287860     -2.044601     -0.097378
  C      -1.969739     -1.255610      1.013296
  C      -2.274137     -1.725808      2.301187
  C      -1.950363     -1.015691      3.566188
  O      -1.835410     -1.612323      4.637854
  C      -1.854315      0.499985      3.505018
  O      -1.684463      1.215687      2.557133
  Br     -2.057102      1.288838      5.332016
  N      -2.850446     -2.939263      2.438283
  C      -6.006743     -5.995081      4.204707
  C      -7.151329     -6.781699      4.468241
  C      -8.394817     -6.169658      4.415793
  C      -8.509782     -4.813161      4.083640
  C      -7.351459     -4.108644      3.744479
  C      -7.502766     -2.695142      3.295921
  O      -8.400531     -1.955568      3.665944
  C      -6.589746     -2.257796      2.133680
  O      -6.204683     -2.961009      1.250908
  Br     -6.273161     -0.278782      2.073325
  N      -6.142060     -4.698404      3.768737
  C      -1.957030     -5.117732      5.577677
  C      -0.979395     -5.662194      6.439325
  C      -1.326234     -5.889011      7.763940
  C      -2.626034     -5.614260      8.211143
  C      -3.524144     -5.025665      7.320663
  C      -4.952197     -4.820930      7.730226
  O      -5.633901     -5.747924      8.158315
  C      -5.468701     -3.415506      7.598973
  O      -4.788171     -2.419260      7.555683
  Br     -7.444435     -3.315134      7.612970
  N      -3.181082     -4.752142      6.052946
  H      -3.233106     -3.870894     -0.805224
  H      -2.043173     -1.681433     -1.096850
  H      -1.473195     -0.297399      0.895524
  H      -7.047221     -7.828175      4.751733
  H      -9.290628     -6.749547      4.642955
  H      -9.470568     -4.304356      4.044071
  H       0.013006     -5.907407      6.062503
  H      -0.594003     -6.311628      8.453701
  H      -2.947300     -5.844221      9.225550
  N      -4.489877     -2.797542      4.548208
  N      -5.126516     -1.727809      4.882898
  H      -5.112420     -1.483178      5.882463
  H      -5.196818     -0.962286      4.197821
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.937337400101
  N      -3.900779     -4.751117      1.849321
  C      -4.185861     -5.943354      1.093704
  C      -3.010656     -6.941148      1.220855
  N      -2.676496     -7.236396      2.595019
  C      -3.524272     -8.154909      3.321237
  C      -4.125612     -7.532825      4.602722
  N      -4.707132     -6.250407      4.313442
  Mo     -3.917962     -4.350952      3.855564
  N      -1.973323     -4.951898      4.243946
  C      -0.998454     -5.544255      3.358044
  C      -1.320770     -7.025843      3.054205
  H       0.019021     -5.473179      3.779654
  H      -0.992490     -4.967626      2.420948
  H      -1.182107     -7.612574      3.975397
  H      -0.573718     -7.397985      2.323480
  H      -4.863197     -8.225868      5.039469
  H      -3.329155     -7.404501      5.353800
  H      -4.350480     -8.454230      2.658095
  H      -2.985252     -9.081996      3.602852
  H      -4.370688     -5.714132      0.030735
  H      -5.105159     -6.397588      1.491400
  H      -2.125950     -6.500741      0.736113
  H      -3.269192     -7.856780      0.649883
  C      -3.221148     -3.679951      1.363663
  C      -2.932547     -3.264782      0.053433
  C      -2.296177     -2.035044     -0.092351
  C      -1.984976     -1.245286      1.019635
  C      -2.288778     -1.719740      2.306208
  C      -1.968109     -1.011541      3.572976
  O      -1.834427     -1.612557      4.640094
  C      -1.890248      0.505065      3.517047
  O      -1.754131      1.226148      2.567819
  Br     -2.102479      1.287335      5.346743
  N      -2.859692     -2.935856      2.440586
  C      -6.017469     -5.989833      4.200755
  C      -7.167996     -6.766019      4.470243
  C      -8.407047     -6.145348      4.407736
  C      -8.513375     -4.792298      4.058682
  C      -7.349618     -4.099251      3.715777
  C      -7.481505     -2.692060      3.244608
  O      -8.374592     -1.936139      3.591596
  C      -6.554544     -2.283244      2.081631
  O      -6.200557     -2.993166      1.190240
  Br     -6.170312     -0.314412      2.020451
  N      -6.143902     -4.695652      3.753706
  C      -1.958006     -5.115395      5.581770
  C      -0.959573     -5.648535      6.425134
  C      -1.291460     -5.881088      7.753200
  C      -2.591372     -5.620817      8.214239
  C      -3.506755     -5.036960      7.334346
  C      -4.930843     -4.845390      7.760644
  O      -5.602787     -5.776982      8.192919
  C      -5.453752     -3.438150      7.654590
  O      -4.774851     -2.441045      7.615962
  Br     -7.428361     -3.347421      7.613508
  N      -3.179207     -4.759572      6.064702
  H      -3.229315     -3.865851     -0.804592
  H      -2.051109     -1.670076     -1.091093
  H      -1.494156     -0.283836      0.903829
  H      -7.072507     -7.809900      4.765792
  H      -9.307194     -6.716693      4.639422
  H      -9.471231     -4.278789      4.008214
  H       0.029964     -5.881764      6.034051
  H      -0.547860     -6.296756      8.435006
  H      -2.899641     -5.857606      9.231070
  N      -4.495914     -2.805708      4.561161
  N      -5.119045     -1.730304      4.898455
  H      -5.095576     -1.479812      5.896020
  H      -5.205166     -0.972719      4.206426
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.938027724989
  N      -3.901348     -4.749792      1.849052
  C      -4.188323     -5.940582      1.092230
  C      -3.017028     -6.941734      1.223967
  N      -2.686410     -7.232886      2.600423
  C      -3.533786     -8.153744      3.324811
  C      -4.134629     -7.534341      4.607974
  N      -4.714152     -6.250760      4.320890
  Mo     -3.919959     -4.355841      3.856260
  N      -1.974796     -4.953925      4.246132
  C      -1.002653     -5.546452      3.356519
  C      -1.328514     -7.027820      3.057147
  H       0.016333     -5.475359      3.774107
  H      -1.000651     -4.970977      2.418713
  H      -1.190857     -7.612141      3.980057
  H      -0.584206     -7.405127      2.326325
  H      -4.873643     -8.227516      5.042134
  H      -3.338450     -7.408474      5.359790
  H      -4.360618     -8.451146      2.661568
  H      -2.994623     -9.081688      3.603343
  H      -4.369025     -5.710896      0.028678
  H      -5.110523     -6.391726      1.487108
  H      -2.130261     -6.504532      0.740019
  H      -3.275899     -7.858603      0.655185
  C      -3.225252     -3.675319      1.365558
  C      -2.935827     -3.257384      0.056809
  C      -2.306704     -2.023278     -0.086886
  C      -2.003063     -1.232037      1.025902
  C      -2.305298     -1.710491      2.311470
  C      -1.987441     -1.002411      3.578306
  O      -1.823547     -1.605777      4.640080
  C      -1.926427      0.514369      3.522799
  O      -1.810066      1.236605      2.571996
  Br     -2.109462      1.295102      5.357831
  N      -2.869503     -2.929687      2.444477
  C      -6.024232     -5.987498      4.200736
  C      -7.179354     -6.754791      4.476599
  C      -8.414871     -6.127718      4.404487
  C      -8.514779     -4.778646      4.038837
  C      -7.346986     -4.095076      3.691906
  C      -7.463726     -2.694538      3.199502
  O      -8.353524     -1.925464      3.524520
  C      -6.524918     -2.312532      2.038624
  O      -6.213062     -3.027799      1.138511
  Br     -6.062884     -0.359393      1.983782
  N      -6.143433     -4.696946      3.741877
  C      -1.953325     -5.118055      5.586506
  C      -0.947848     -5.643309      6.427237
  C      -1.272699     -5.879346      7.756514
  C      -2.570729     -5.628211      8.223330
  C      -3.491203     -5.048726      7.345836
  C      -4.913430     -4.859145      7.776092
  O      -5.579323     -5.785423      8.227790
  C      -5.438848     -3.451416      7.661481
  O      -4.759798     -2.454481      7.634885
  Br     -7.411529     -3.363435      7.600406
  N      -3.172129     -4.767574      6.075771
  H      -3.226693     -3.859322     -0.802647
  H      -2.061961     -1.656677     -1.085123
  H      -1.519743     -0.266412      0.911473
  H      -7.091158     -7.795858      4.783991
  H      -9.318253     -6.691873      4.641293
  H      -9.470541     -4.262183      3.978328
  H       0.041648     -5.870036      6.032770
  H      -0.522692     -6.289485      8.434785
  H      -2.874202     -5.868466      9.240793
  N      -4.499588     -2.818167      4.579484
  N      -5.110904     -1.738574      4.922285
  H      -5.076744     -1.483186      5.917914
  H      -5.218957     -0.988974      4.224592
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.938687970718
  N      -3.902855     -4.749054      1.847497
  C      -4.190535     -5.938145      1.089270
  C      -3.023366     -6.942919      1.226883
  N      -2.697641     -7.229461      2.605924
  C      -3.544880     -8.152345      3.328855
  C      -4.146393     -7.534896      4.612690
  N      -4.724299     -6.250699      4.326956
  Mo     -3.924245     -4.359029      3.856229
  N      -1.977967     -4.954125      4.248178
  C      -1.009672     -5.547442      3.354720
  C      -1.338147     -7.028958      3.061170
  H       0.011220     -5.475684      3.767761
  H      -1.012336     -4.973531      2.416097
  H      -1.201642     -7.609637      3.986525
  H      -0.596081     -7.411792      2.330992
  H      -4.887250     -8.228253      5.043751
  H      -3.351376     -7.410949      5.366053
  H      -4.371828     -8.448792      2.665240
  H      -3.005161     -9.080674      3.604906
  H      -4.365470     -5.708080      0.024832
  H      -5.116081     -6.386426      1.479934
  H      -2.134119     -6.508484      0.744848
  H      -3.281387     -7.861133      0.660167
  C      -3.228667     -3.672016      1.367744
  C      -2.936057     -3.253168      0.060622
  C      -2.311070     -2.015915     -0.079954
  C      -2.016590     -1.223259      1.033704
  C      -2.322237     -1.703388      2.318106
  C      -2.011083     -0.994805      3.585369
  O      -1.832706     -1.598584      4.644880
  C      -1.986497      0.522069      3.533145
  O      -1.887292      1.248317      2.583774
  Br     -2.156869      1.296602      5.374180
  N      -2.880827     -2.925143      2.449198
  C      -6.032963     -5.983359      4.201173
  C      -7.193505     -6.739703      4.485866
  C      -8.424523     -6.105109      4.403592
  C      -8.515759     -4.760625      4.019452
  C      -7.342861     -4.089293      3.668392
  C      -7.439209     -2.697350      3.152997
  O      -8.315491     -1.907613      3.463848
  C      -6.485063     -2.345072      1.995343
  O      -6.212572     -3.062892      1.084446
  Br     -5.939152     -0.412555      1.957579
  N      -6.143001     -4.696742      3.730611
  C      -1.947169     -5.120036      5.589228
  C      -0.933078     -5.638712      6.423823
  C      -1.249516     -5.880204      7.754872
  C      -2.544336     -5.639264      8.231174
  C      -3.472585     -5.063924      7.358828
  C      -4.891947     -4.873887      7.794918
  O      -5.549173     -5.790550      8.276542
  C      -5.423435     -3.467638      7.657917
  O      -4.746594     -2.470226      7.634186
  Br     -7.394010     -3.386880      7.593080
  N      -3.165035     -4.777084      6.087943
  H      -3.220243     -3.855855     -0.800500
  H      -2.063369     -1.648348     -1.077136
  H      -1.539235     -0.254443      0.920327
  H      -7.113619     -7.777547      4.806213
  H      -9.332169     -6.659683      4.646878
  H      -9.468666     -4.240157      3.948226
  H       0.056314     -5.856587      6.024463
  H      -0.491387     -6.284352      8.427956
  H      -2.839977     -5.884407      9.249759
  N      -4.504386     -2.828166      4.596538
  N      -5.098967     -1.740304      4.939965
  H      -5.056752     -1.476381      5.931869
  H      -5.224191     -1.000356      4.235324
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.939290292277
  N      -3.905293     -4.746208      1.848441
  C      -4.195799     -5.932233      1.087991
  C      -3.033904     -6.942410      1.230823
  N      -2.711900     -7.222377      2.612451
  C      -3.558182     -8.146775      3.335639
  C      -4.157928     -7.530857      4.620960
  N      -4.735987     -6.246312      4.338083
  Mo     -3.930250     -4.357414      3.858967
  N      -1.981962     -4.950004      4.250696
  C      -1.019276     -5.543728      3.351484
  C      -1.350227     -7.025683      3.064635
  H       0.004343     -5.471055      3.758068
  H      -1.028200     -4.971408      2.412067
  H      -1.213282     -7.602187      3.992477
  H      -0.611283     -7.413915      2.334172
  H      -4.899282     -8.224671      5.050942
  H      -3.362483     -7.408153      5.374009
  H      -4.386455     -8.442105      2.673104
  H      -3.017829     -9.075751      3.608268
  H      -4.364942     -5.700827      0.022912
  H      -5.125219     -6.376557      1.474307
  H      -2.142256     -6.512401      0.749097
  H      -3.292613     -7.862507      0.667890
  C      -3.230865     -3.667890      1.373721
  C      -2.931353     -3.251315      0.068050
  C      -2.304454     -2.013787     -0.068869
  C      -2.017494     -1.220707      1.045830
  C      -2.331852     -1.699285      2.328973
  C      -2.024616     -0.990903      3.596463
  O      -1.828265     -1.594986      4.652903
  C      -2.020772      0.524906      3.544391
  O      -1.936475      1.252636      2.595064
  Br     -2.179467      1.298592      5.389279
  N      -2.891419     -2.920778      2.458043
  C      -6.042877     -5.976705      4.205754
  C      -7.207633     -6.724134      4.498743
  C      -8.435411     -6.086059      4.404556
  C      -8.520360     -4.747236      4.000454
  C      -7.343852     -4.085410      3.645979
  C      -7.428976     -2.703243      3.107064
  O      -8.298611     -1.901392      3.404071
  C      -6.467130     -2.372719      1.949554
  O      -6.220495     -3.090368      1.030623
  Br     -5.872660     -0.454462      1.925729
  N      -6.145420     -4.694632      3.721995
  C      -1.938866     -5.119856      5.591800
  C      -0.913870     -5.629941      6.417866
  C      -1.219230     -5.879592      7.750754
  C      -2.510276     -5.653393      8.239237
  C      -3.448297     -5.079845      7.375928
  C      -4.864061     -4.892591      7.821924
  O      -5.513833     -5.804427      8.320651
  C      -5.413990     -3.494369      7.650603
  O      -4.749628     -2.489863      7.637801
  Br     -7.380774     -3.442602      7.536787
  N      -3.155303     -4.784782      6.103408
  H      -3.208870     -3.854698     -0.794616
  H      -2.049235     -1.646973     -1.064465
  H      -1.540478     -0.251630      0.933188
  H      -7.133750     -7.758370      4.832013
  H      -9.346423     -6.632669      4.653399
  H      -9.471736     -4.225713      3.917025
  H       0.075382     -5.836584      6.012261
  H      -0.450898     -6.277799      8.416021
  H      -2.795728     -5.906628      9.258702
  N      -4.512106     -2.832876      4.613094
  N      -5.092997     -1.736182      4.948979
  H      -5.043083     -1.456462      5.935140
  H      -5.240313     -1.011849      4.232585
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.939955757467
  N      -3.906891     -4.743052      1.848936
  C      -4.200771     -5.924678      1.084769
  C      -3.045845     -6.942311      1.233530
  N      -2.728685     -7.215952      2.617845
  C      -3.574815     -8.140883      3.341707
  C      -4.172437     -7.525926      4.628431
  N      -4.751133     -6.241185      4.348715
  Mo     -3.938522     -4.353615      3.861529
  N      -1.988667     -4.946210      4.252715
  C      -1.032203     -5.540116      3.346920
  C      -1.365097     -7.022713      3.067378
  H      -0.005580     -5.466253      3.746235
  H      -1.047790     -4.969675      2.406608
  H      -1.227527     -7.594312      3.998087
  H      -0.629058     -7.416307      2.336880
  H      -4.914038     -8.220392      5.057542
  H      -3.376307     -7.404611      5.380889
  H      -4.404569     -8.434686      2.680268
  H      -3.034528     -9.070877      3.611068
  H      -4.362279     -5.690744      0.019050
  H      -5.135277     -6.364158      1.464692
  H      -2.150819     -6.518182      0.752697
  H      -3.306312     -7.863936      0.674423
  C      -3.228528     -3.664799      1.382155
  C      -2.916666     -3.253078      0.078470
  C      -2.282402     -2.017649     -0.052637
  C      -2.005034     -1.224628      1.064019
  C      -2.335723     -1.698560      2.345077
  C      -2.036989     -0.989599      3.613428
  O      -1.847149     -1.592512      4.671816
  C      -2.059028      0.525298      3.562564
  O      -1.984232      1.256248      2.615364
  Br     -2.240774      1.295172      5.409438
  N      -2.900572     -2.918194      2.470828
  C      -6.055606     -5.969279      4.207994
  C      -7.224668     -6.708445      4.507797
  C      -8.449937     -6.069848      4.398252
  C      -8.528910     -4.737076      3.973395
  C      -7.348754     -4.082870      3.619173
  C      -7.427367     -2.710874      3.057099
  O      -8.297662     -1.903892      3.337358
  C      -6.460946     -2.395661      1.899347
  O      -6.225972     -3.112128      0.976190
  Br     -5.850917     -0.482308      1.885457
  N      -6.150611     -4.691463      3.711222
  C      -1.931447     -5.123096      5.592973
  C      -0.892054     -5.624517      6.405209
  C      -1.180745     -5.882855      7.740898
  C      -2.465714     -5.669193      8.247214
  C      -3.416379     -5.096136      7.397073
  C      -4.825400     -4.905343      7.858484
  O      -5.458897     -5.798400      8.406557
  C      -5.392046     -3.514305      7.650081
  O      -4.738127     -2.505366      7.634369
  Br     -7.355036     -3.488209      7.506582
  N      -3.144324     -4.794118      6.121431
  H      -3.186400     -3.856988     -0.786068
  H      -2.013878     -1.652558     -1.045390
  H      -1.524283     -0.257241      0.953071
  H      -7.155324     -7.738704      4.854320
  H      -9.364277     -6.609343      4.650455
  H      -9.479213     -4.216207      3.875008
  H       0.095534     -5.819429      5.989759
  H      -0.399801     -6.275672      8.394796
  H      -2.736338     -5.928842      9.269085
  N      -4.521250     -2.835484      4.629310
  N      -5.087790     -1.727232      4.948821
  H      -5.037664     -1.428782      5.928284
  H      -5.250582     -1.020167      4.218898
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.940790948796
  N      -3.907405     -4.738935      1.850841
  C      -4.204521     -5.916551      1.082743
  C      -3.057679     -6.942651      1.238775
  N      -2.747087     -7.210224      2.625917
  C      -3.594563     -8.133977      3.350133
  C      -4.189538     -7.519063      4.638626
  N      -4.767968     -6.233507      4.361780
  Mo     -3.948087     -4.348098      3.864237
  N      -1.997191     -4.942287      4.254968
  C      -1.046055     -5.537893      3.344269
  C      -1.382113     -7.021183      3.073447
  H      -0.016640     -5.463149      3.736383
  H      -1.067141     -4.971030      2.402012
  H      -1.245272     -7.587115      4.007657
  H      -0.648591     -7.421516      2.344038
  H      -4.931095     -8.214169      5.067227
  H      -3.392226     -7.399913      5.389902
  H      -4.425824     -8.424871      2.689317
  H      -3.056326     -9.065815      3.617563
  H      -4.357916     -5.680069      0.016419
  H      -5.144768     -6.350058      1.455562
  H      -2.158112     -6.526917      0.759112
  H      -3.321931     -7.865536      0.683978
  C      -3.225131     -3.660184      1.392667
  C      -2.899127     -3.253630      0.091163
  C      -2.259558     -2.019496     -0.033819
  C      -1.993890     -1.226235      1.085534
  C      -2.340753     -1.695936      2.363918
  C      -2.052755     -0.984196      3.633005
  O      -1.869405     -1.583510      4.694217
  C      -2.076084      0.531135      3.577170
  O      -2.006192      1.261008      2.629046
  Br     -2.279978      1.304100      5.421263
  N      -2.910889     -2.914035      2.486273
  C      -6.070249     -5.960890      4.208413
  C      -7.242841     -6.693657      4.512692
  C      -8.467037     -6.056829      4.387533
  C      -8.541232     -4.728585      3.944801
  C      -7.357324     -4.080321      3.592075
  C      -7.430423     -2.717105      3.009225
  O      -8.302214     -1.904634      3.270994
  C      -6.456530     -2.416829      1.853348
  O      -6.225981     -3.136034      0.930126
  Br     -5.837478     -0.506265      1.846802
  N      -6.159794     -4.687161      3.698574
  C      -1.924656     -5.125526      5.592408
  C      -0.869347     -5.621376      6.386984
  C      -1.134156     -5.889016      7.725774
  C      -2.412113     -5.684121      8.254584
  C      -3.376897     -5.108763      7.422023
  C      -4.776861     -4.916506      7.906034
  O      -5.393428     -5.789714      8.498726
  C      -5.372731     -3.539264      7.652551
  O      -4.741903     -2.518821      7.640121
  Br     -7.329683     -3.564775      7.451655
  N      -3.130795     -4.801707      6.141732
  H      -3.159582     -3.859210     -0.774818
  H      -1.977393     -1.655525     -1.023183
  H      -1.510168     -0.259991      0.977791
  H      -7.175521     -7.719606      4.872600
  H      -9.383752     -6.591514      4.641193
  H      -9.490539     -4.208991      3.831657
  H       0.114610     -5.805610      5.957535
  H      -0.339486     -6.280215      8.363805
  H      -2.665113     -5.949072      9.279619
  N      -4.534997     -2.837775      4.645302
  N      -5.097129     -1.720630      4.938426
  H      -5.050403     -1.400260      5.910446
  H      -5.274073     -1.033299      4.193045
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.941913511157
  N      -3.906499     -4.735291      1.851647
  C      -4.203256     -5.910153      1.078855
  C      -3.064878     -6.944723      1.245168
  N      -2.765327     -7.208722      2.635031
  C      -3.617957     -8.128281      3.357659
  C      -4.214529     -7.511707      4.646112
  N      -4.791857     -6.224853      4.370056
  Mo     -3.964049     -4.339026      3.863791
  N      -2.012014     -4.938475      4.256337
  C      -1.062459     -5.536153      3.344129
  C      -1.400687     -7.021182      3.083888
  H      -0.031110     -5.458823      3.730078
  H      -1.086764     -4.976012      2.398030
  H      -1.266550     -7.580039      4.022720
  H      -0.667095     -7.428558      2.358218
  H      -4.955957     -8.208556      5.072418
  H      -3.417419     -7.395377      5.397509
  H      -4.448312     -8.415690      2.694337
  H      -3.084691     -9.062336      3.628249
  H      -4.346736     -5.671435      0.011699
  H      -5.150178     -6.337225      1.442012
  H      -2.158690     -6.539204      0.769633
  H      -3.334016     -7.867681      0.693031
  C      -3.217357     -3.656669      1.404651
  C      -2.869832     -3.258353      0.106154
  C      -2.223317     -2.026742     -0.012144
  C      -1.973126     -1.232878      1.111273
  C      -2.341224     -1.696246      2.385626
  C      -2.066048     -0.977988      3.654563
  O      -1.904513     -1.568545      4.722883
  C      -2.069496      0.540774      3.589018
  O      -1.993037      1.267785      2.639379
  Br     -2.315532      1.318512      5.423933
  N      -2.921065     -2.911634      2.504664
  C      -6.091329     -5.952414      4.201455
  C      -7.266804     -6.681752      4.505595
  C      -8.492275     -6.050686      4.364909
  C      -8.563658     -4.723714      3.910179
  C      -7.375893     -4.077016      3.563099
  C      -7.450294     -2.717071      2.968544
  O      -8.330851     -1.905747      3.212359
  C      -6.468291     -2.417094      1.820034
  O      -6.219799     -3.142915      0.907839
  Br     -5.881977     -0.495901      1.813917
  N      -6.178700     -4.681071      3.682193
  C      -1.923325     -5.128747      5.588735
  C      -0.847648     -5.618666      6.362023
  C      -1.072562     -5.896048      7.704200
  C      -2.341185     -5.696903      8.264898
  C      -3.323518     -5.119855      7.456811
  C      -4.707586     -4.925511      7.978299
  O      -5.300265     -5.763734      8.633053
  C      -5.351382     -3.568978      7.670843
  O      -4.759165     -2.531309      7.649727
  Br     -7.298974     -3.680749      7.409402
  N      -3.117086     -4.809808      6.168677
  H      -3.118882     -3.867774     -0.760242
  H      -1.922605     -1.664719     -0.996651
  H      -1.483229     -0.269110      1.009795
  H      -7.196744     -7.703791      4.876789
  H      -9.409835     -6.584832      4.616080
  H      -9.512143     -4.206056      3.783211
  H       0.129660     -5.792305      5.911981
  H      -0.259723     -6.287029      8.318306
  H      -2.569811     -5.963256      9.295383
  N      -4.555151     -2.838044      4.660548
  N      -5.122742     -1.711621      4.902518
  H      -5.091897     -1.361898      5.865032
  H      -5.297788     -1.047496      4.135792
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.943056774555
  N      -3.906060     -4.732300      1.851778
  C      -4.200671     -5.905625      1.075320
  C      -3.070507     -6.947158      1.252418
  N      -2.782096     -7.208134      2.645160
  C      -3.639867     -8.123970      3.365054
  C      -4.240262     -7.506047      4.652545
  N      -4.814506     -6.217999      4.375496
  Mo     -3.980040     -4.333462      3.861820
  N      -2.028437     -4.936550      4.260866
  C      -1.079001     -5.536744      3.348387
  C      -1.418830     -7.022778      3.097054
  H      -0.046472     -5.457337      3.729844
  H      -1.105458     -4.982563      2.398866
  H      -1.289038     -7.575476      4.040157
  H      -0.684160     -7.437005      2.376130
  H      -4.982844     -8.204362      5.074604
  H      -3.445186     -7.392224      5.406180
  H      -4.468309     -8.408459      2.698202
  H      -3.111436     -9.059759      3.639817
  H      -4.334073     -5.665530      0.007167
  H      -5.153555     -6.327209      1.429327
  H      -2.158156     -6.550934      0.781213
  H      -3.343957     -7.870080      0.702238
  C      -3.213971     -3.651326      1.414556
  C      -2.850805     -3.256081      0.119592
  C      -2.204562     -2.023498      0.007430
  C      -1.969196     -1.229523      1.134807
  C      -2.350993     -1.691790      2.405121
  C      -2.084071     -0.971455      3.674497
  O      -1.936260     -1.557471      4.746162
  C      -2.072522      0.550733      3.605978
  O      -1.990803      1.277439      2.656835
  Br     -2.337240      1.328452      5.436347
  N      -2.935163     -2.906762      2.520266
  C      -6.111608     -5.944745      4.191135
  C      -7.290419     -6.669312      4.495198
  C      -8.515320     -6.039860      4.340586
  C      -8.582189     -4.715032      3.873310
  C      -7.389894     -4.073187      3.529367
  C      -7.456265     -2.718639      2.920641
  O      -8.340367     -1.902824      3.140832
  C      -6.462810     -2.433580      1.775487
  O      -6.207785     -3.169462      0.870935
  Br     -5.872103     -0.512196      1.760882
  N      -6.195529     -4.676148      3.661454
  C      -1.925364     -5.130540      5.588434
  C      -0.828909     -5.619421      6.336185
  C      -1.014808     -5.905320      7.681104
  C      -2.272640     -5.707332      8.274309
  C      -3.272433     -5.128344      7.490230
  C      -4.639591     -4.927448      8.047195
  O      -5.210510     -5.728236      8.758857
  C      -5.320611     -3.587770      7.695560
  O      -4.762515     -2.535422      7.679124
  Br     -7.256140     -3.772247      7.381403
  N      -3.104761     -4.817631      6.196332
  H      -3.088692     -3.868899     -0.747443
  H      -1.891391     -1.660738     -0.972822
  H      -1.478400     -0.265511      1.040048
  H      -7.220360     -7.687313      4.877811
  H      -9.434539     -6.571502      4.590578
  H      -9.528784     -4.197314      3.733509
  H       0.139775     -5.782707      5.863393
  H      -0.185405     -6.296662      8.271792
  H      -2.476844     -5.973953      9.309936
  N      -4.576878     -2.845690      4.681538
  N      -5.152087     -1.714656      4.879565
  H      -5.135155     -1.340919      5.833219
  H      -5.329191     -1.071560      4.095023
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.944519283321
  N      -3.905966     -4.730907      1.850372
  C      -4.195785     -5.905270      1.071720
  C      -3.072430     -6.950958      1.257956
  N      -2.793578     -7.212412      2.652483
  C      -3.658056     -8.123395      3.366950
  C      -4.266774     -7.503501      4.651230
  N      -4.835002     -6.213708      4.370928
  Mo     -3.998484     -4.330077      3.855163
  N      -2.048074     -4.937690      4.268521
  C      -1.094651     -5.538824      3.357329
  C      -1.433464     -7.025860      3.110577
  H      -0.062180     -5.455930      3.735897
  H      -1.122141     -4.989927      2.404702
  H      -1.309215     -7.575294      4.056522
  H      -0.694873     -7.443754      2.395392
  H      -5.011392     -8.203496      5.066617
  H      -3.475958     -7.391865      5.409547
  H      -4.482337     -8.405126      2.693911
  H      -3.136211     -9.060616      3.650309
  H      -4.321229     -5.664644      0.002659
  H      -5.153136     -6.322616      1.418821
  H      -2.154815     -6.563183      0.790445
  H      -3.351700     -7.872538      0.707571
  C      -3.212766     -3.646430      1.419981
  C      -2.837963     -3.250075      0.128784
  C      -2.197267     -2.015098      0.018862
  C      -1.973925     -1.220572      1.149843
  C      -2.362527     -1.685609      2.416314
  C      -2.097285     -0.965266      3.685053
  O      -1.959155     -1.547438      4.758271
  C      -2.061163      0.562804      3.618194
  O      -1.960820      1.289315      2.671331
  Br     -2.320744      1.337962      5.446190
  N      -2.949745     -2.900559      2.529718
  C      -6.130954     -5.940957      4.171321
  C      -7.311104     -6.665401      4.469104
  C      -8.536221     -6.036409      4.306181
  C      -8.601974     -4.711482      3.835876
  C      -7.406585     -4.070884      3.494764
  C      -7.468051     -2.716375      2.883831
  O      -8.353216     -1.897187      3.088558
  C      -6.459467     -2.436116      1.747874
  O      -6.191359     -3.184254      0.856992
  Br     -5.856732     -0.516462      1.715539
  N      -6.215647     -4.673863      3.636386
  C      -1.935661     -5.131633      5.593892
  C      -0.819218     -5.620846      6.322247
  C      -0.962205     -5.913184      7.668140
  C      -2.208323     -5.712528      8.293681
  C      -3.222357     -5.134889      7.530504
  C      -4.570085     -4.922604      8.123025
  O      -5.124922     -5.675775      8.891552
  C      -5.280183     -3.594005      7.728034
  O      -4.756515     -2.526552      7.723660
  Br     -7.202447     -3.848595      7.360750
  N      -3.095502     -4.825910      6.232129
  H      -3.066861     -3.867555     -0.737592
  H      -1.877709     -1.650971     -0.958654
  H      -1.484934     -0.254746      1.063114
  H      -7.239251     -7.681542      4.856404
  H      -9.455379     -6.569621      4.552753
  H      -9.546952     -4.192570      3.689564
  H       0.139678     -5.773993      5.826749
  H      -0.116860     -6.303593      8.235639
  H      -2.389562     -5.974728      9.334815
  N      -4.600221     -2.862119      4.711058
  N      -5.195291     -1.731506      4.853150
  H      -5.200661     -1.333173      5.797355
  H      -5.365490     -1.110522      4.049382
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.946238344706
  N      -3.907019     -4.727873      1.850832
  C      -4.195479     -5.901280      1.070145
  C      -3.080284     -6.952472      1.262613
  N      -2.806916     -7.212542      2.658840
  C      -3.676270     -8.119670      3.370677
  C      -4.289070     -7.496788      4.651880
  N      -4.851913     -6.205781      4.370013
  Mo     -4.014693     -4.325486      3.851928
  N      -2.066409     -4.936752      4.281570
  C      -1.114091     -5.537050      3.366157
  C      -1.449142     -7.024615      3.121824
  H      -0.080506     -5.450229      3.739788
  H      -1.147217     -4.989601      2.412946
  H      -1.327766     -7.571804      4.069600
  H      -0.707639     -7.444068      2.410432
  H      -5.036311     -8.196256      5.063516
  H      -3.501118     -7.385725      5.413509
  H      -4.498949     -8.399298      2.694679
  H      -3.159400     -9.058336      3.658922
  H      -4.313039     -5.659274      0.000374
  H      -5.157080     -6.314107      1.411477
  H      -2.158923     -6.571875      0.796393
  H      -3.364707     -7.873327      0.713233
  C      -3.212641     -3.642090      1.425474
  C      -2.828680     -3.245572      0.137687
  C      -2.190958     -2.009380      0.028366
  C      -1.977711     -1.212337      1.159815
  C      -2.374485     -1.677578      2.423607
  C      -2.114329     -0.957327      3.690771
  O      -1.980788     -1.536483      4.765107
  C      -2.069386      0.574119      3.623860
  O      -1.945604      1.295753      2.677382
  Br     -2.307622      1.354687      5.451222
  N      -2.963705     -2.891649      2.536864
  C      -6.146985     -5.933873      4.156153
  C      -7.328721     -6.657496      4.448577
  C      -8.551953     -6.027352      4.274531
  C      -8.615605     -4.706490      3.797755
  C      -7.418015     -4.068064      3.460070
  C      -7.472793     -2.718968      2.841077
  O      -8.356820     -1.897649      3.032137
  C      -6.449253     -2.447039      1.714329
  O      -6.174811     -3.201222      0.830591
  Br     -5.823271     -0.534526      1.669602
  N      -6.229181     -4.669966      3.614494
  C      -1.944196     -5.133872      5.608120
  C      -0.807837     -5.623728      6.312750
  C      -0.917285     -5.921857      7.659869
  C      -2.148499     -5.723203      8.315412
  C      -3.177773     -5.146373      7.572306
  C      -4.508885     -4.924403      8.191578
  O      -5.040970     -5.632073      9.017128
  C      -5.243605     -3.615391      7.745335
  O      -4.757137     -2.530827      7.754963
  Br     -7.148552     -3.938023      7.331283
  N      -3.086186     -4.835471      6.272803
  H      -3.049496     -3.867264     -0.728044
  H      -1.865560     -1.646634     -0.947672
  H      -1.490636     -0.244996      1.076813
  H      -7.259779     -7.671897      4.840519
  H      -9.472499     -6.559762      4.518144
  H      -9.559362     -4.187731      3.642580
  H       0.140750     -5.766752      5.795786
  H      -0.057556     -6.309814      8.207261
  H      -2.307153     -5.986102      9.360015
  N      -4.617330     -2.877467      4.745912
  N      -5.224167     -1.745939      4.843299
  H      -5.251332     -1.324257      5.776154
  H      -5.386729     -1.146561      4.022802
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.948169247247
  N      -3.906480     -4.725631      1.847604
  C      -4.197098     -5.897742      1.066160
  C      -3.089756     -6.954557      1.259645
  N      -2.815728     -7.215561      2.656155
  C      -3.689808     -8.118653      3.366620
  C      -4.301543     -7.490356      4.644402
  N      -4.856870     -6.196879      4.361988
  Mo     -4.025014     -4.325549      3.845550
  N      -2.081936     -4.941353      4.299836
  C      -1.134136     -5.537708      3.375701
  C      -1.460815     -7.024768      3.126123
  H      -0.099045     -5.445981      3.743938
  H      -1.176842     -4.985647      2.425770
  H      -1.341307     -7.574733      4.072687
  H      -0.715091     -7.440324      2.416983
  H      -5.053532     -8.184756      5.055849
  H      -3.515390     -7.379171      5.408211
  H      -4.513380     -8.395484      2.690280
  H      -3.178304     -9.059499      3.657482
  H      -4.309706     -5.654205     -0.003911
  H      -5.161610     -6.305882      1.405626
  H      -2.166810     -6.579393      0.791243
  H      -3.379926     -7.874148      0.711086
  C      -3.215180     -3.639058      1.421223
  C      -2.831165     -3.237972      0.135293
  C      -2.201135     -1.999467      0.021593
  C      -1.990770     -1.197543      1.149758
  C      -2.386193     -1.665862      2.413412
  C      -2.127344     -0.950439      3.681203
  O      -1.988669     -1.533091      4.752085
  C      -2.087315      0.583610      3.624453
  O      -1.943082      1.301008      2.679559
  Br     -2.292388      1.361031      5.455635
  N      -2.972851     -2.879121      2.529417
  C      -6.153167     -5.929723      4.135297
  C      -7.333320     -6.659074      4.415296
  C      -8.554630     -6.026382      4.233668
  C      -8.619776     -4.709472      3.761323
  C      -7.423039     -4.068058      3.429155
  C      -7.473239     -2.721242      2.812763
  O      -8.357058     -1.903429      2.996874
  C      -6.434496     -2.452220      1.699766
  O      -6.158596     -3.207481      0.820482
  Br     -5.774510     -0.553554      1.643006
  N      -6.233758     -4.669251      3.592057
  C      -1.953783     -5.140229      5.634632
  C      -0.805945     -5.633815      6.326293
  C      -0.898733     -5.931116      7.675488
  C      -2.112054     -5.730121      8.351392
  C      -3.150913     -5.153768      7.620279
  C      -4.467320     -4.910401      8.259198
  O      -4.976019     -5.572465      9.141826
  C      -5.200096     -3.621865      7.761596
  O      -4.735557     -2.523638      7.773644
  Br     -7.097171     -3.978877      7.322332
  N      -3.080895     -4.845715      6.320004
  H      -3.046282     -3.863330     -0.729744
  H      -1.878934     -1.640026     -0.956742
  H      -1.508167     -0.228216      1.065317
  H      -7.270490     -7.674654      4.803866
  H      -9.475872     -6.561384      4.470435
  H      -9.563909     -4.191818      3.603344
  H       0.134548     -5.772725      5.795593
  H      -0.030582     -6.317664      8.211732
  H      -2.254064     -5.989513      9.399078
  N      -4.622610     -2.901279      4.788909
  N      -5.236028     -1.766638      4.859110
  H      -5.280257     -1.328518      5.782970
  H      -5.386091     -1.182560      4.027040
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.949849291796
  N      -3.904683     -4.723361      1.843040
  C      -4.194544     -5.892764      1.059046
  C      -3.095364     -6.956772      1.261514
  N      -2.830035     -7.215283      2.660195
  C      -3.710046     -8.113725      3.371377
  C      -4.322019     -7.479264      4.645386
  N      -4.874948     -6.184789      4.361225
  Mo     -4.040092     -4.318858      3.841613
  N      -2.101717     -4.939483      4.315196
  C      -1.158201     -5.533259      3.385792
  C      -1.477810     -7.021290      3.137958
  H      -0.121281     -5.436120      3.749624
  H      -1.208039     -4.980374      2.437092
  H      -1.360899     -7.568220      4.086495
  H      -0.727839     -7.436510      2.433235
  H      -5.077756     -8.169594      5.057546
  H      -3.537482     -7.367886      5.410667
  H      -4.533339     -8.389908      2.694285
  H      -3.202109     -9.055825      3.664479
  H      -4.296217     -5.648604     -0.011999
  H      -5.164361     -6.295897      1.389675
  H      -2.167494     -6.587285      0.797754
  H      -3.385627     -7.876585      0.714206
  C      -3.212324     -3.638491      1.422663
  C      -2.815445     -3.242963      0.139056
  C      -2.182785     -2.005178      0.027491
  C      -1.983299     -1.199057      1.153499
  C      -2.392506     -1.661914      2.415330
  C      -2.142989     -0.944454      3.683402
  O      -2.010194     -1.523941      4.756296
  C      -2.103128      0.589600      3.622543
  O      -1.944642      1.300493      2.675830
  Br     -2.319877      1.376200      5.449075
  N      -2.982950     -2.872888      2.531260
  C      -6.168990     -5.918884      4.122901
  C      -7.351363     -6.646827      4.398786
  C      -8.570489     -6.013890      4.207068
  C      -8.631283     -4.700366      3.728950
  C      -7.432663     -4.061322      3.401383
  C      -7.477401     -2.720263      2.776021
  O      -8.360846     -1.901264      2.953876
  C      -6.428112     -2.454930      1.674731
  O      -6.145285     -3.208617      0.797301
  Br     -5.783423     -0.552792      1.626423
  N      -6.242428     -4.661105      3.574556
  C      -1.958533     -5.145677      5.650931
  C      -0.793978     -5.635972      6.314247
  C      -0.860199     -5.933307      7.666417
  C      -2.053679     -5.735658      8.371213
  C      -3.111577     -5.162365      7.662764
  C      -4.410680     -4.908367      8.329176
  O      -4.873600     -5.522773      9.268861
  C      -5.192215     -3.673847      7.776719
  O      -4.788263     -2.554064      7.783783
  Br     -7.054044     -4.138338      7.291189
  N      -3.074905     -4.854700      6.360559
  H      -3.019671     -3.871557     -0.726170
  H      -1.850020     -1.650416     -0.949084
  H      -1.498590     -0.231001      1.067623
  H      -7.294347     -7.661179      4.791257
  H      -9.494370     -6.546223      4.440332
  H      -9.574571     -4.183753      3.562725
  H       0.136222     -5.769996      5.764477
  H       0.021446     -6.317061      8.183092
  H      -2.168893     -5.994773      9.422233
  N      -4.630941     -2.908194      4.814161
  N      -5.235889     -1.766266      4.858912
  H      -5.293495     -1.308830      5.771140
  H      -5.369914     -1.196279      4.015540
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.951522953046
  N      -3.896109     -4.725887      1.825363
  C      -4.186062     -5.893994      1.040828
  C      -3.093129     -6.964476      1.255148
  N      -2.839094     -7.222414      2.655814
  C      -3.726781     -8.115053      3.368017
  C      -4.334349     -7.470736      4.637151
  N      -4.882354     -6.173158      4.348451
  Mo     -4.047358     -4.322232      3.828108
  N      -2.124551     -4.947224      4.338726
  C      -1.183534     -5.537198      3.406402
  C      -1.492574     -7.024752      3.149863
  H      -0.146140     -5.434928      3.770809
  H      -1.237640     -4.978335      2.461973
  H      -1.382471     -7.574618      4.097231
  H      -0.733904     -7.433758      2.451303
  H      -5.097640     -8.149559      5.054667
  H      -3.551185     -7.359860      5.403122
  H      -4.550083     -8.390634      2.690729
  H      -3.222723     -9.058566      3.662488
  H      -4.276636     -5.651913     -0.031527
  H      -5.160875     -6.292199      1.362782
  H      -2.159609     -6.599830      0.798290
  H      -3.380114     -7.885097      0.708851
  C      -3.211381     -3.640256      1.406085
  C      -2.812044     -3.242932      0.121877
  C      -2.187950     -2.000937      0.011175
  C      -1.994217     -1.189939      1.133182
  C      -2.401898     -1.654235      2.395285
  C      -2.156301     -0.939575      3.669786
  O      -2.017667     -1.524869      4.738280
  C      -2.132486      0.593137      3.617478
  O      -1.981451      1.305576      2.670144
  Br     -2.384021      1.371816      5.441070
  N      -2.987545     -2.865979      2.511615
  C      -6.175831     -5.912533      4.098059
  C      -7.357508     -6.645496      4.360478
  C      -8.575883     -6.010727      4.165762
  C      -8.633036     -4.694342      3.695157
  C      -7.433720     -4.054798      3.373534
  C      -7.466515     -2.710778      2.753317
  O      -8.350111     -1.888997      2.927153
  C      -6.408937     -2.455152      1.663279
  O      -6.134276     -3.206237      0.780126
  Br     -5.763219     -0.556356      1.644954
  N      -6.241098     -4.655770      3.549104
  C      -1.965558     -5.154902      5.677218
  C      -0.794748     -5.648880      6.313181
  C      -0.847399     -5.938739      7.670555
  C      -2.018888     -5.730201      8.398233
  C      -3.094352     -5.157661      7.709419
  C      -4.375122     -4.879240      8.406253
  O      -4.781397     -5.461346      9.393377
  C      -5.184666     -3.698528      7.835688
  O      -4.812380     -2.568303      7.813262
  Br     -7.032209     -4.219574      7.349015
  N      -3.077435     -4.861248      6.402961
  H      -3.004203     -3.871496     -0.745910
  H      -1.856527     -1.648538     -0.966900
  H      -1.513854     -0.220779      1.040895
  H      -7.309233     -7.661979      4.748131
  H      -9.501885     -6.543274      4.390549
  H      -9.576170     -4.177179      3.529852
  H       0.126520     -5.787097      5.749133
  H       0.042043     -6.325554      8.172615
  H      -2.109156     -5.980629      9.453857
  N      -4.629129     -2.926521      4.834635
  N      -5.205871     -1.769788      4.893651
  H      -5.258720     -1.310399      5.805223
  H      -5.326680     -1.197447      4.049560
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.952982070618
  N      -3.889562     -4.725330      1.817206
  C      -4.179008     -5.893736      1.031572
  C      -3.095237     -6.971105      1.258682
  N      -2.853689     -7.225190      2.661713
  C      -3.749007     -8.109974      3.372737
  C      -4.357316     -7.459744      4.638832
  N      -4.900231     -6.160221      4.345389
  Mo     -4.060064     -4.317199      3.819145
  N      -2.146977     -4.947980      4.354991
  C      -1.205909     -5.535950      3.418798
  C      -1.511348     -7.024629      3.165217
  H      -0.167357     -5.428525      3.776291
  H      -1.265439     -4.980042      2.472945
  H      -1.406956     -7.572168      4.114647
  H      -0.747481     -7.434243      2.472653
  H      -5.124353     -8.133993      5.056582
  H      -3.575751     -7.350630      5.406121
  H      -4.570399     -8.382781      2.692156
  H      -3.251419     -9.055294      3.672636
  H      -4.258869     -5.653168     -0.041958
  H      -5.159529     -6.285116      1.344530
  H      -2.155321     -6.616397      0.807610
  H      -3.385563     -7.891928      0.714233
  C      -3.206322     -3.638421      1.402468
  C      -2.795046     -3.244109      0.119955
  C      -2.172335     -2.001806      0.010661
  C      -1.988479     -1.187734      1.133190
  C      -2.405234     -1.649712      2.392131
  C      -2.161166     -0.932256      3.666903
  O      -2.021171     -1.514311      4.735211
  C      -2.139337      0.603883      3.615788
  O      -1.987578      1.318373      2.670136
  Br     -2.419692      1.374750      5.434459
  N      -2.994986     -2.860202      2.508983
  C      -6.191733     -5.901191      4.080985
  C      -7.374323     -6.634650      4.335293
  C      -8.593119     -6.002299      4.132892
  C      -8.647220     -4.684275      3.661052
  C      -7.445535     -4.045321      3.344569
  C      -7.475699     -2.700982      2.722571
  O      -8.361150     -1.877501      2.888796
  C      -6.410903     -2.445230      1.640348
  O      -6.127098     -3.200334      0.762335
  Br     -5.776318     -0.542446      1.631732
  N      -6.253939     -4.645685      3.526723
  C      -1.970311     -5.159128      5.691659
  C      -0.788387     -5.652498      6.311426
  C      -0.805536     -5.942564      7.668477
  C      -1.961215     -5.732210      8.421482
  C      -3.047692     -5.162404      7.751769
  C      -4.309067     -4.869844      8.476534
  O      -4.676748     -5.398082      9.506873
  C      -5.169159     -3.743801      7.867921
  O      -4.861203     -2.595814      7.838481
  Br     -6.970344     -4.380076      7.335256
  N      -3.065270     -4.869253      6.443925
  H      -2.976106     -3.876406     -0.747448
  H      -1.832822     -1.651804     -0.965448
  H      -1.507077     -0.218913      1.043025
  H      -7.326624     -7.650670      4.724514
  H      -9.519611     -6.535815      4.352246
  H      -9.589155     -4.166704      3.490437
  H       0.123172     -5.790555      5.732054
  H       0.095840     -6.329617      8.148035
  H      -2.029403     -5.977065      9.480177
  N      -4.639433     -2.939851      4.854493
  N      -5.217888     -1.782933      4.888187
  H      -5.283044     -1.314520      5.794747
  H      -5.326786     -1.217780      4.037209
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.954339782462
  N      -3.879461     -4.727200      1.807411
  C      -4.168042     -5.896283      1.021077
  C      -3.093653     -6.978982      1.262870
  N      -2.867138     -7.228592      2.668686
  C      -3.770835     -8.105024      3.377400
  C      -4.379416     -7.449587      4.640339
  N      -4.916148     -6.148490      4.340961
  Mo     -4.069926     -4.315021      3.810027
  N      -2.177004     -4.949551      4.382243
  C      -1.232246     -5.533192      3.441752
  C      -1.531575     -7.022835      3.185960
  H      -0.193739     -5.420173      3.794503
  H      -1.295364     -4.978919      2.495288
  H      -1.434336     -7.571163      4.135804
  H      -0.759433     -7.428493      2.500334
  H      -5.150726     -8.117924      5.058914
  H      -3.599420     -7.342334      5.409258
  H      -4.589688     -8.374037      2.692392
  H      -3.280247     -9.052655      3.682083
  H      -4.235678     -5.657881     -0.053840
  H      -5.154287     -6.281769      1.323626
  H      -2.146816     -6.633249      0.819965
  H      -3.385623     -7.900112      0.719172
  C      -3.201379     -3.636222      1.395227
  C      -2.782361     -3.241729      0.113643
  C      -2.163085     -1.998546      0.005123
  C      -1.987224     -1.182084      1.128709
  C      -2.409647     -1.643594      2.383986
  C      -2.166578     -0.921666      3.656513
  O      -2.022244     -1.498482      4.725616
  C      -2.146114      0.617690      3.600340
  O      -1.987332      1.329768      2.653976
  Br     -2.450459      1.389880      5.410734
  N      -3.000490     -2.854323      2.502367
  C      -6.206046     -5.890552      4.061389
  C      -7.388300     -6.627015      4.302098
  C      -8.608276     -5.997784      4.093820
  C      -8.659794     -4.676138      3.625999
  C      -7.456465     -4.036268      3.316935
  C      -7.483830     -2.690145      2.696191
  O      -8.369250     -1.865025      2.859657
  C      -6.409805     -2.430356      1.622843
  O      -6.119190     -3.185839      0.746064
  Br     -5.773480     -0.526942      1.637520
  N      -6.266166     -4.635312      3.503345
  C      -1.982677     -5.163692      5.716282
  C      -0.788544     -5.664611      6.307030
  C      -0.765767     -5.953897      7.663762
  C      -1.904566     -5.732596      8.445899
  C      -3.004500     -5.164239      7.798658
  C      -4.246469     -4.857911      8.549238
  O      -4.576129     -5.334116      9.618593
  C      -5.153021     -3.791301      7.905968
  O      -4.907608     -2.628206      7.857817
  Br     -6.909192     -4.538133      7.354026
  N      -3.057363     -4.877365      6.491518
  H      -2.953620     -3.876826     -0.753724
  H      -1.818986     -1.649071     -0.969528
  H      -1.507447     -0.211719      1.041110
  H      -7.339048     -7.644232      4.688359
  H      -9.534820     -6.534031      4.304359
  H      -9.600735     -4.157860      3.452138
  H       0.108882     -5.808310      5.707623
  H       0.146370     -6.345405      8.117578
  H      -1.947964     -5.969916      9.507702
  N      -4.651460     -2.954428      4.864671
  N      -5.228593     -1.796281      4.885157
  H      -5.302437     -1.326089      5.790343
  H      -5.325021     -1.230722      4.033039
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.955495471057
  N      -3.868040     -4.728526      1.795531
  C      -4.159867     -5.895793      1.007723
  C      -3.096766     -6.986196      1.262782
  N      -2.882814     -7.230475      2.671528
  C      -3.793696     -8.099822      3.378730
  C      -4.398201     -7.439961      4.640435
  N      -4.929386     -6.137014      4.337763
  Mo     -4.075258     -4.313635      3.800777
  N      -2.204843     -4.953066      4.409244
  C      -1.259748     -5.530729      3.460251
  C      -1.553056     -7.020725      3.200918
  H      -0.220124     -5.411767      3.805678
  H      -1.329897     -4.976501      2.514875
  H      -1.461295     -7.571519      4.149928
  H      -0.774137     -7.421339      2.520180
  H      -5.172865     -8.102385      5.061764
  H      -3.617834     -7.334580      5.409036
  H      -4.612594     -8.362519      2.691471
  H      -3.310411     -9.051218      3.684449
  H      -4.215423     -5.658587     -0.068220
  H      -5.152383     -6.273053      1.300505
  H      -2.143444     -6.650754      0.825961
  H      -3.392123     -7.907478      0.721190
  C      -3.195189     -3.633777      1.385969
  C      -2.769005     -3.240129      0.105625
  C      -2.150408     -1.997215     -0.001672
  C      -1.981796     -1.178519      1.122706
  C      -2.412326     -1.638780      2.374522
  C      -2.175283     -0.912611      3.645779
  O      -2.031255     -1.484935      4.717113
  C      -2.165780      0.627988      3.584087
  O      -1.997155      1.339028      2.638581
  Br     -2.507922      1.400917      5.386658
  N      -3.003695     -2.849510      2.493318
  C      -6.217061     -5.880548      4.044234
  C      -7.398706     -6.620739      4.271701
  C      -8.619446     -5.994835      4.056974
  C      -8.668922     -4.671075      3.593747
  C      -7.464295     -4.030409      3.292201
  C      -7.488430     -2.682655      2.675460
  O      -8.374718     -1.858697      2.837714
  C      -6.408567     -2.417694      1.608040
  O      -6.112775     -3.169968      0.729212
  Br     -5.770722     -0.515011      1.642836
  N      -6.274813     -4.626828      3.482111
  C      -1.991067     -5.171632      5.740726
  C      -0.789072     -5.678259      6.313125
  C      -0.734370     -5.964364      7.669390
  C      -1.855434     -5.732480      8.474913
  C      -2.964314     -5.164696      7.846036
  C      -4.188330     -4.840635      8.616692
  O      -4.481490     -5.260288      9.721316
  C      -5.134147     -3.835346      7.937643
  O      -4.950014     -2.661369      7.867793
  Br     -6.838367     -4.687062      7.370785
  N      -3.046572     -4.884750      6.538965
  H      -2.931942     -3.877384     -0.761800
  H      -1.800507     -1.648870     -0.974652
  H      -1.503104     -0.207511      1.037106
  H      -7.347785     -7.639190      4.654779
  H      -9.546390     -6.533459      4.258624
  H      -9.609289     -4.152610      3.417251
  H       0.097637     -5.831362      5.700420
  H       0.186019     -6.360010      8.101505
  H      -1.877539     -5.960507      9.539449
  N      -4.659258     -2.966722      4.868100
  N      -5.225966     -1.802985      4.890085
  H      -5.302549     -1.337939      5.797358
  H      -5.312707     -1.232022      4.040916
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.956455193455
  N      -3.857153     -4.730442      1.783678
  C      -4.150092     -5.895833      0.994585
  C      -3.097332     -6.993021      1.262466
  N      -2.895578     -7.233161      2.674275
  C      -3.814173     -8.097220      3.378064
  C      -4.417049     -7.433484      4.637821
  N      -4.943155     -6.129395      4.332338
  Mo     -4.080500     -4.313506      3.790421
  N      -2.233379     -4.957433      4.435434
  C      -1.285723     -5.529942      3.481556
  C      -1.571880     -7.019813      3.217129
  H      -0.246175     -5.404920      3.825296
  H      -1.359852     -4.974817      2.537827
  H      -1.486634     -7.573480      4.165063
  H      -0.785204     -7.415289      2.542442
  H      -5.194288     -8.092187      5.060190
  H      -3.637400     -7.328831      5.407255
  H      -4.632931     -8.352849      2.688027
  H      -3.338894     -9.052705      3.684440
  H      -4.193304     -5.659973     -0.082246
  H      -5.148349     -6.265891      1.277711
  H      -2.137989     -6.666551      0.831758
  H      -3.395195     -7.914313      0.722713
  C      -3.190761     -3.630836      1.376671
  C      -2.759668     -3.236306      0.098414
  C      -2.143283     -1.992525     -0.007552
  C      -1.980970     -1.173184      1.117608
  C      -2.416649     -1.634293      2.367360
  C      -2.183966     -0.908179      3.638432
  O      -2.037148     -1.479417      4.710299
  C      -2.182159      0.632977      3.576934
  O      -1.999874      1.345723      2.635740
  Br     -2.558510      1.403474      5.375399
  N      -3.007909     -2.845532      2.484763
  C      -6.228047     -5.873809      4.024667
  C      -7.409667     -6.617828      4.239115
  C      -8.630148     -5.993606      4.017340
  C      -8.678559     -4.669245      3.558703
  C      -7.472727     -4.027690      3.264394
  C      -7.492738     -2.678206      2.652153
  O      -8.378669     -1.855127      2.812096
  C      -6.402401     -2.408403      1.595054
  O      -6.103255     -3.155526      0.713872
  Br     -5.757438     -0.508502      1.640761
  N      -6.283529     -4.622201      3.458644
  C      -2.005984     -5.178629      5.765644
  C      -0.793800     -5.693960      6.309151
  C      -0.707457     -5.974878      7.665144
  C      -1.806234     -5.727735      8.497877
  C      -2.927982     -5.159100      7.892400
  C      -4.129837     -4.814352      8.686362
  O      -4.381403     -5.170439      9.823434
  C      -5.113127     -3.864304      7.978315
  O      -4.990464     -2.683402      7.891785
  Br     -6.769586     -4.811876      7.417652
  N      -3.042014     -4.888353      6.585800
  H      -2.916343     -3.875519     -0.768801
  H      -1.788952     -1.643857     -0.978797
  H      -1.503588     -0.201518      1.034691
  H      -7.357544     -7.637241      4.619442
  H      -9.557793     -6.534353      4.210283
  H      -9.618386     -4.150749      3.379437
  H       0.077673     -5.858914      5.677739
  H       0.220461     -6.376213      8.075105
  H      -1.802406     -5.945232      9.564879
  N      -4.669545     -2.978846      4.865264
  N      -5.226146     -1.809480      4.893046
  H      -5.305414     -1.350941      5.802994
  H      -5.302855     -1.231919      4.047984
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.957389672019
  N      -3.844157     -4.732268      1.770067
  C      -4.142427     -5.895126      0.980152
  C      -3.099306     -7.000058      1.257703
  N      -2.905627     -7.235167      2.671903
  C      -3.829907     -8.095098      3.373780
  C      -4.424776     -7.429669      4.635745
  N      -4.948157     -6.124160      4.330923
  Mo     -4.075263     -4.316061      3.780151
  N      -2.251184     -4.966079      4.457199
  C      -1.303156     -5.532626      3.496393
  C      -1.585520     -7.021350      3.224322
  H      -0.263266     -5.402591      3.836549
  H      -1.383041     -4.974458      2.555595
  H      -1.504862     -7.581069      4.169057
  H      -0.794019     -7.411201      2.552229
  H      -5.201675     -8.085681      5.062771
  H      -3.641772     -7.326131      5.401818
  H      -4.652061     -8.340157      2.684091
  H      -3.362771     -9.056117      3.675711
  H      -4.176424     -5.660927     -0.097321
  H      -5.145720     -6.256939      1.256779
  H      -2.135287     -6.683827      0.829744
  H      -3.402214     -7.921689      0.722033
  C      -3.187988     -3.626497      1.362987
  C      -2.759033     -3.228731      0.085267
  C      -2.145150     -1.983520     -0.018977
  C      -1.983180     -1.166460      1.108040
  C      -2.417471     -1.631023      2.357243
  C      -2.185645     -0.906772      3.629204
  O      -2.040860     -1.478868      4.701898
  C      -2.188807      0.632393      3.567648
  O      -1.986806      1.348918      2.633331
  Br     -2.613801      1.398884      5.360175
  N      -3.007285     -2.843529      2.472126
  C      -6.230778     -5.870707      4.014059
  C      -7.410966     -6.620627      4.218088
  C      -8.632533     -5.999773      3.993705
  C      -8.683023     -4.674093      3.540657
  C      -7.477524     -4.030109      3.249905
  C      -7.498587     -2.676931      2.645691
  O      -8.384277     -1.855203      2.810105
  C      -6.403477     -2.396977      1.594960
  O      -6.101219     -3.134937      0.706231
  Br     -5.757556     -0.498567      1.656733
  N      -6.287166     -4.621793      3.442992
  C      -2.011166     -5.187387      5.785085
  C      -0.800335     -5.714553      6.323334
  C      -0.698609     -5.984163      7.680402
  C      -1.782168     -5.717725      8.525059
  C      -2.905303     -5.146671      7.927857
  C      -4.096223     -4.778268      8.727153
  O      -4.327550     -5.083152      9.882687
  C      -5.099066     -3.875565      7.983533
  O      -5.028975     -2.691629      7.882996
  Br     -6.701489     -4.904234      7.403549
  N      -3.032218     -4.886396      6.620001
  H      -2.914488     -3.867621     -0.782407
  H      -1.791573     -1.631748     -0.989363
  H      -1.508075     -0.193467      1.027616
  H      -7.354849     -7.641393      4.594250
  H      -9.559416     -6.544281      4.179936
  H      -9.623450     -4.156305      3.362649
  H       0.062386     -5.901943      5.686506
  H       0.229819     -6.394725      8.079823
  H      -1.766234     -5.921598      9.594733
  N      -4.670010     -2.985583      4.847917
  N      -5.213317     -1.811826      4.913467
  H      -5.279896     -1.378065      5.836421
  H      -5.291103     -1.213436      4.083272
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.958111485419
  N      -3.832889     -4.734833      1.756695
  C      -4.131131     -5.895306      0.964736
  C      -3.096037     -7.006284      1.251546
  N      -2.911035     -7.238755      2.667909
  C      -3.841841     -8.096563      3.364880
  C      -4.434555     -7.430235      4.626965
  N      -4.956752     -6.124248      4.323043
  Mo     -4.075065     -4.320129      3.766612
  N      -2.267452     -4.977400      4.472469
  C      -1.316637     -5.539662      3.510571
  C      -1.594300     -7.026667      3.230567
  H      -0.277907     -5.405313      3.853868
  H      -1.398273     -4.977148      2.572751
  H      -1.519541     -7.591600      4.172694
  H      -0.798077     -7.413082      2.562260
  H      -5.210722     -8.086644      5.055053
  H      -3.650721     -7.325970      5.392119
  H      -4.665576     -8.332106      2.673759
  H      -3.382614     -9.062415      3.663466
  H      -4.154246     -5.662159     -0.113213
  H      -5.138732     -6.251705      1.233401
  H      -2.127846     -6.697767      0.827078
  H      -3.402164     -7.928103      0.718734
  C      -3.186327     -3.623027      1.352193
  C      -2.759037     -3.219421      0.076672
  C      -2.149960     -1.971037     -0.023449
  C      -1.990072     -1.158150      1.105814
  C      -2.422224     -1.628695      2.354711
  C      -2.192682     -0.911169      3.629756
  O      -2.054671     -1.487841      4.701586
  C      -2.188963      0.626311      3.575006
  O      -1.948997      1.346788      2.653406
  Br     -2.666286      1.388078      5.359981
  N      -3.010607     -2.842519      2.463919
  C      -6.236420     -5.873928      3.994746
  C      -7.416246     -6.629037      4.189215
  C      -8.637149     -6.009116      3.960810
  C      -8.689260     -4.682947      3.513678
  C      -7.483901     -4.036756      3.227193
  C      -7.504498     -2.679402      2.634300
  O      -8.392186     -1.861273      2.799587
  C      -6.402192     -2.389588      1.594608
  O      -6.094779     -3.118400      0.701287
  Br     -5.754505     -0.493727      1.669295
  N      -6.292386     -4.627817      3.420248
  C      -2.024669     -5.197771      5.801599
  C      -0.811966     -5.738635      6.322805
  C      -0.694230     -5.996128      7.681065
  C      -1.755833     -5.706560      8.542364
  C      -2.884563     -5.129719      7.959218
  C      -4.050272     -4.721702      8.775410
  O      -4.242648     -4.954064      9.953063
  C      -5.074623     -3.853728      8.011012
  O      -5.042408     -2.670809      7.893643
  Br     -6.657719     -4.937628      7.469380
  N      -3.031620     -4.882160      6.650575
  H      -2.912728     -3.857130     -0.792213
  H      -1.797530     -1.614310     -0.992447
  H      -1.517806     -0.183525      1.029084
  H      -7.359595     -7.650598      4.562744
  H      -9.563932     -6.556275      4.141096
  H      -9.629872     -4.165065      3.336852
  H       0.035666     -5.948323      5.672933
  H       0.235014     -6.416285      8.069330
  H      -1.720784     -5.895058      9.614441
  N      -4.674891     -2.997660      4.834600
  N      -5.215113     -1.824402      4.927901
  H      -5.277970     -1.409935      5.859659
  H      -5.291481     -1.210870      4.109304
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.958780751154
  N      -3.822247     -4.737222      1.744566
  C      -4.120770     -5.897679      0.952801
  C      -3.090895     -7.012083      1.248039
  N      -2.912561     -7.241254      2.666118
  C      -3.848192     -8.097298      3.359368
  C      -4.435993     -7.431405      4.623688
  N      -4.957611     -6.125148      4.320350
  Mo     -4.067106     -4.325513      3.754597
  N      -2.273146     -4.990541      4.484205
  C      -1.318764     -5.550670      3.523673
  C      -1.596974     -7.035108      3.234995
  H      -0.281607     -5.415507      3.871566
  H      -1.399032     -4.983474      2.588449
  H      -1.527209     -7.606703      4.173543
  H      -0.799200     -7.419827      2.567799
  H      -5.210380     -8.088075      5.054573
  H      -3.649269     -7.326813      5.385819
  H      -4.674612     -8.322695      2.668100
  H      -3.395850     -9.067911      3.652710
  H      -4.135584     -5.667617     -0.125885
  H      -5.131205     -6.250419      1.216139
  H      -2.119761     -6.709812      0.825989
  H      -3.399817     -7.934758      0.718554
  C      -3.189382     -3.618131      1.338250
  C      -2.773831     -3.204059      0.062470
  C      -2.172728     -1.951274     -0.034870
  C      -2.007151     -1.145055      1.097375
  C      -2.426474     -1.624931      2.347697
  C      -2.193435     -0.914216      3.625408
  O      -2.060496     -1.495955      4.695706
  C      -2.178387      0.621473      3.578448
  O      -1.892475      1.346873      2.674007
  Br     -2.728617      1.376605      5.347390
  N      -3.010300     -2.841651      2.452726
  C      -6.235642     -5.877648      3.985918
  C      -7.414789     -6.636340      4.176382
  C      -8.635810     -6.017138      3.948145
  C      -8.689948     -4.689899      3.503840
  C      -7.485327     -4.042790      3.216041
  C      -7.506242     -2.682440      2.630327
  O      -8.393955     -1.864281      2.796934
  C      -6.397758     -2.385012      1.600380
  O      -6.091077     -3.102933      0.697251
  Br     -5.740349     -0.493992      1.698430
  N      -6.292692     -4.634513      3.405454
  C      -2.031491     -5.205898      5.814265
  C      -0.825569     -5.767632      6.330707
  C      -0.701434     -6.009126      7.691330
  C      -1.748914     -5.689494      8.558399
  C      -2.875130     -5.105145      7.976699
  C      -4.030289     -4.669278      8.792817
  O      -4.214954     -4.865073      9.977026
  C      -5.059261     -3.823018      8.005114
  O      -5.057662     -2.640569      7.885647
  Br     -6.603222     -4.953496      7.430623
  N      -3.027558     -4.870937      6.666992
  H      -2.931608     -3.837936     -0.808501
  H      -1.830418     -1.586719     -1.004590
  H      -1.539842     -0.167789      1.023440
  H      -7.357248     -7.658308      4.548453
  H      -9.561686     -6.566583      4.126586
  H      -9.630782     -4.171372      3.330124
  H       0.008576     -6.008106      5.674376
  H       0.222144     -6.444000      8.077378
  H      -1.707040     -5.863847      9.632659
  N      -4.668920     -3.006179      4.816994
  N      -5.209620     -1.840000      4.961878
  H      -5.256290     -1.459750      5.909224
  H      -5.296164     -1.200013      4.164834
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.959279473160
  N      -3.814086     -4.739748      1.732165
  C      -4.111730     -5.899372      0.939011
  C      -3.084565     -7.015134      1.240380
  N      -2.911176     -7.240793      2.659623
  C      -3.849433     -8.096586      3.349711
  C      -4.433876     -7.431991      4.615622
  N      -4.958753     -6.126314      4.313778
  Mo     -4.062248     -4.327012      3.741684
  N      -2.273764     -5.000045      4.488238
  C      -1.316921     -5.557177      3.528761
  C      -1.595468     -7.039694      3.231804
  H      -0.280978     -5.421682      3.879724
  H      -1.395986     -4.985258      2.595904
  H      -1.527680     -7.617322      4.166882
  H      -0.798244     -7.422682      2.563195
  H      -5.205342     -8.090125      5.049560
  H      -3.644225     -7.325477      5.374348
  H      -4.677519     -8.315105      2.658210
  H      -3.400766     -9.070258      3.638395
  H      -4.119304     -5.671029     -0.140094
  H      -5.123967     -6.251003      1.197182
  H      -2.111848     -6.715990      0.820031
  H      -3.394385     -7.938972      0.713344
  C      -3.189150     -3.617252      1.326156
  C      -2.781171     -3.196060      0.050023
  C      -2.182279     -1.941728     -0.043774
  C      -2.009616     -1.142142      1.091357
  C      -2.421362     -1.627743      2.342112
  C      -2.184584     -0.921965      3.621441
  O      -2.070689     -1.505230      4.693317
  C      -2.137698      0.611556      3.576263
  O      -1.772281      1.332267      2.697062
  Br     -2.780707      1.375603      5.310790
  N      -3.006980     -2.844429      2.443298
  C      -6.234672     -5.884268      3.976194
  C      -7.411806     -6.647909      4.164175
  C      -8.634284     -6.031798      3.939001
  C      -8.691541     -4.702056      3.500903
  C      -7.489209     -4.051406      3.212164
  C      -7.518762     -2.685413      2.640672
  O      -8.411492     -1.874588      2.820686
  C      -6.413556     -2.365455      1.617249
  O      -6.091074     -3.072051      0.710774
  Br     -5.786042     -0.466791      1.740958
  N      -6.294204     -4.642673      3.394158
  C      -2.037297     -5.212510      5.820530
  C      -0.840097     -5.790125      6.340882
  C      -0.713379     -6.014594      7.703856
  C      -1.750243     -5.668652      8.571252
  C      -2.872039     -5.080156      7.985552
  C      -4.015402     -4.618988      8.804168
  O      -4.180273     -4.770530      9.997412
  C      -5.062676     -3.804854      8.004968
  O      -5.092663     -2.623953      7.876378
  Br     -6.588315     -4.979588      7.459987
  N      -3.027481     -4.857081      6.673960
  H      -2.944061     -3.825205     -0.823387
  H      -1.846838     -1.571559     -1.013793
  H      -1.541555     -0.164851      1.019481
  H      -7.352349     -7.670843      4.533249
  H      -9.558483     -6.584353      4.116353
  H      -9.633479     -4.183505      3.333432
  H      -0.016345     -6.058744      5.683004
  H       0.204782     -6.459717      8.091578
  H      -1.705216     -5.828664      9.647564
  N      -4.663281     -3.008442      4.798831
  N      -5.215077     -1.853951      4.982528
  H      -5.254074     -1.501756      5.941351
  H      -5.307770     -1.192184      4.204363
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.959670322442
  N      -3.807198     -4.740202      1.722168
  C      -4.103637     -5.899590      0.927749
  C      -3.081456     -7.017152      1.238933
  N      -2.915773     -7.235589      2.660743
  C      -3.855671     -8.092756      3.347125
  C      -4.436808     -7.430697      4.615697
  N      -4.962415     -6.124930      4.314840
  Mo     -4.057152     -4.328211      3.730628
  N      -2.268713     -5.009695      4.489931
  C      -1.311351     -5.568535      3.532931
  C      -1.597337     -7.048378      3.232386
  H      -0.275758     -5.437264      3.886471
  H      -1.387169     -4.993899      2.600938
  H      -1.533127     -7.629287      4.165775
  H      -0.804921     -7.436924      2.561557
  H      -5.207187     -8.089834      5.050074
  H      -3.645017     -7.324491      5.372128
  H      -4.685447     -8.304475      2.655501
  H      -3.409501     -9.069326      3.629883
  H      -4.100827     -5.673695     -0.151820
  H      -5.118617     -6.248928      1.178485
  H      -2.106300     -6.722072      0.821662
  H      -3.391475     -7.943006      0.715352
  C      -3.189211     -3.614404      1.317451
  C      -2.789958     -3.183782      0.041520
  C      -2.198031     -1.925737     -0.048736
  C      -2.023506     -1.131010      1.088978
  C      -2.426539     -1.624021      2.339677
  C      -2.197421     -0.916763      3.618483
  O      -2.102821     -1.494208      4.695322
  C      -2.132499      0.615138      3.569755
  O      -1.678190      1.327973      2.726583
  Br     -2.928358      1.392083      5.234064
  N      -3.007323     -2.843392      2.438553
  C      -6.236334     -5.885285      3.970329
  C      -7.416588     -6.642839      4.166555
  C      -8.636658     -6.023504      3.937705
  C      -8.688899     -4.695474      3.490442
  C      -7.484548     -4.051570      3.196337
  C      -7.504911     -2.687212      2.623038
  O      -8.396572     -1.872248      2.794654
  C      -6.392109     -2.372257      1.610058
  O      -6.085361     -3.068877      0.690757
  Br     -5.726195     -0.489747      1.777640
  N      -6.291293     -4.648241      3.378325
  C      -2.038162     -5.219498      5.825195
  C      -0.847831     -5.815682      6.343643
  C      -0.715100     -6.028722      7.707499
  C      -1.741026     -5.658241      8.577953
  C      -2.859250     -5.062554      7.991243
  C      -3.990469     -4.588328      8.817525
  O      -4.133031     -4.701975     10.017485
  C      -5.063504     -3.802884      8.021267
  O      -5.126702     -2.623177      7.898288
  Br     -6.558092     -5.021076      7.480647
  N      -3.020820     -4.847261      6.679052
  H      -2.955825     -3.807821     -0.834983
  H      -1.871655     -1.549194     -1.019405
  H      -1.560561     -0.150933      1.018750
  H      -7.363379     -7.662948      4.544335
  H      -9.562699     -6.570914      4.120962
  H      -9.628783     -4.173595      3.321526
  H      -0.036136     -6.105701      5.680205
  H       0.198083     -6.485052      8.094121
  H      -1.692043     -5.809404      9.655251
  N      -4.654588     -3.015886      4.793660
  N      -5.219163     -1.875236      5.013578
  H      -5.249163     -1.545835      5.980782
  H      -5.332950     -1.198870      4.250738
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.960032047506
  N      -3.807345     -4.743920      1.714452
  C      -4.096023     -5.906573      0.921169
  C      -3.068329     -7.016866      1.237503
  N      -2.907708     -7.234003      2.659969
  C      -3.848018     -8.092968      3.343325
  C      -4.433989     -7.431325      4.609578
  N      -4.961403     -6.127098      4.304149
  Mo     -4.058221     -4.326315      3.722547
  N      -2.269606     -5.010711      4.493484
  C      -1.305873     -5.567528      3.542775
  C      -1.590780     -7.046897      3.235483
  H      -0.272156     -5.438591      3.902750
  H      -1.374316     -4.990793      2.611309
  H      -1.528261     -7.631403      4.166807
  H      -0.797243     -7.432868      2.564609
  H      -5.204759     -8.090649      5.042744
  H      -3.644370     -7.322682      5.367959
  H      -4.674482     -8.307369      2.648510
  H      -3.399523     -9.067969      3.628117
  H      -4.089681     -5.683341     -0.158962
  H      -5.109739     -6.261246      1.169066
  H      -2.093424     -6.714828      0.824862
  H      -3.370365     -7.944210      0.711249
  C      -3.191545     -3.618047      1.307940
  C      -2.801581     -3.180517      0.030310
  C      -2.213706     -1.921892     -0.062740
  C      -2.030850     -1.129555      1.075735
  C      -2.423855     -1.626665      2.326997
  C      -2.192292     -0.913879      3.601200
  O      -2.114885     -1.478409      4.685445
  C      -2.088222      0.617199      3.541114
  O      -1.531153      1.305947      2.741132
  Br     -3.005738      1.429460      5.120653
  N      -3.003794     -2.846632      2.429401
  C      -6.234913     -5.888784      3.963972
  C      -7.414375     -6.645311      4.164323
  C      -8.635252     -6.023988      3.944108
  C      -8.687136     -4.693915      3.501566
  C      -7.483962     -4.049604      3.204056
  C      -7.507260     -2.681236      2.640235
  O      -8.403141     -1.872149      2.820341
  C      -6.395117     -2.349068      1.632883
  O      -6.075372     -3.037445      0.712181
  Br     -5.753615     -0.458267      1.818494
  N      -6.290904     -4.649550      3.377111
  C      -2.048619     -5.219509      5.830815
  C      -0.864349     -5.830644      6.347942
  C      -0.725947     -6.034910      7.711963
  C      -1.748216     -5.646960      8.581892
  C      -2.864840     -5.051834      7.992216
  C      -3.994556     -4.584939      8.822574
  O      -4.133719     -4.701877     10.024269
  C      -5.084804     -3.817839      8.038692
  O      -5.169122     -2.637722      7.922981
  Br     -6.546777     -5.062078      7.470777
  N      -3.030274     -4.839976      6.680162
  H      -2.973574     -3.800960     -0.847696
  H      -1.898039     -1.543154     -1.036059
  H      -1.567090     -0.149765      1.004490
  H      -7.361680     -7.666506      4.539337
  H      -9.560979     -6.570602      4.130458
  H      -9.627011     -4.169584      3.340201
  H      -0.062060     -6.137215      5.680641
  H       0.182861     -6.498782      8.099456
  H      -1.698981     -5.791950      9.659951
  N      -4.647185     -3.017313      4.794386
  N      -5.225199     -1.885677      5.028466
  H      -5.258399     -1.569379      5.999857
  H      -5.326189     -1.193472      4.278254
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.960433360211
  N      -3.806861     -4.745450      1.708900
  C      -4.092280     -5.907085      0.913148
  C      -3.063419     -7.014690      1.233944
  N      -2.907831     -7.224219      2.658243
  C      -3.845153     -8.087576      3.340728
  C      -4.429218     -7.429223      4.609160
  N      -4.959837     -6.125637      4.305475
  Mo     -4.058080     -4.323101      3.720773
  N      -2.267512     -5.006607      4.495205
  C      -1.303180     -5.561989      3.544778
  C      -1.590224     -7.040969      3.233564
  H      -0.268738     -5.437682      3.904670
  H      -1.367800     -4.984262      2.613679
  H      -1.527930     -7.627679      4.163453
  H      -0.798376     -7.426263      2.560390
  H      -5.199199     -8.088816      5.043277
  H      -3.638766     -7.320325      5.366424
  H      -4.671429     -8.303428      2.646181
  H      -3.392501     -9.061763      3.622431
  H      -4.081748     -5.683021     -0.166758
  H      -5.106398     -6.263404      1.156849
  H      -2.088293     -6.709575      0.824084
  H      -3.359630     -7.944422      0.708470
  C      -3.190309     -3.619740      1.306174
  C      -2.803315     -3.178665      0.027759
  C      -2.215363     -1.921297     -0.066349
  C      -2.028034     -1.131115      1.074149
  C      -2.419199     -1.630279      2.324169
  C      -2.189267     -0.906875      3.590984
  O      -2.137996     -1.448098      4.688151
  C      -2.043124      0.620216      3.507527
  O      -1.362981      1.272821      2.776268
  Br     -3.139197      1.488801      4.934898
  N      -3.001205     -2.849589      2.429492
  C      -6.233539     -5.888423      3.964042
  C      -7.414179     -6.639375      4.173760
  C      -8.634930     -6.016146      3.957246
  C      -8.683744     -4.687218      3.511109
  C      -7.480352     -4.046531      3.207827
  C      -7.505057     -2.678029      2.643638
  O      -8.402152     -1.871627      2.828962
  C      -6.394771     -2.337896      1.635768
  O      -6.076524     -3.017400      0.708163
  Br     -5.758893     -0.445366      1.842599
  N      -6.288069     -4.649016      3.375521
  C      -2.048624     -5.219565      5.832716
  C      -0.869243     -5.840957      6.350045
  C      -0.727859     -6.043454      7.714094
  C      -1.750088     -5.646737      8.583284
  C      -2.864944     -5.051524      7.991878
  C      -3.996453     -4.594156      8.824087
  O      -4.123962     -4.705485     10.030086
  C      -5.106740     -3.852984      8.054593
  O      -5.207341     -2.672858      7.935884
  Br     -6.551927     -5.114121      7.502130
  N      -3.030609     -4.838614      6.679850
  H      -2.977371     -3.795892     -0.852140
  H      -1.903482     -1.541626     -1.040460
  H      -1.559862     -0.153389      1.002397
  H      -7.362858     -7.659323      4.552656
  H      -9.562033     -6.557885      4.150110
  H      -9.623219     -4.161222      3.352862
  H      -0.069802     -6.155139      5.682512
  H       0.178349     -6.512654      8.100511
  H      -1.701968     -5.788528      9.661748
  N      -4.646424     -3.020712      4.800202
  N      -5.246560     -1.903092      5.048872
  H      -5.274454     -1.592574      6.022250
  H      -5.364955     -1.204581      4.306845
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.960822904688
  N      -3.808922     -4.746901      1.704472
  C      -4.089615     -5.908487      0.907331
  C      -3.057278     -7.012331      1.229955
  N      -2.904728     -7.218452      2.655258
  C      -3.839232     -8.086961      3.335938
  C      -4.425096     -7.431195      4.604560
  N      -4.957339     -6.128142      4.302233
  Mo     -4.061041     -4.320782      3.721492
  N      -2.270633     -5.001421      4.499451
  C      -1.305803     -5.552885      3.547121
  C      -1.588400     -7.032549      3.232635
  H      -0.270872     -5.428413      3.905869
  H      -1.370900     -4.974471      2.616634
  H      -1.525304     -7.620802      4.161435
  H      -0.794447     -7.413238      2.559350
  H      -5.194999     -8.091934      5.037317
  H      -3.635922     -7.322244      5.363148
  H      -4.664311     -8.305272      2.640852
  H      -3.382792     -9.059779      3.616593
  H      -4.078508     -5.683402     -0.172398
  H      -5.103174     -6.267395      1.149568
  H      -2.082556     -6.702144      0.822727
  H      -3.346553     -7.943688      0.703717
  C      -3.189718     -3.622544      1.305596
  C      -2.802327     -3.180738      0.026938
  C      -2.213031     -1.924973     -0.069671
  C      -2.026368     -1.134206      1.071769
  C      -2.420701     -1.633374      2.320502
  C      -2.199381     -0.896300      3.578616
  O      -2.171386     -1.409132      4.689703
  C      -2.018321      0.625531      3.468364
  O      -1.228531      1.240698      2.821301
  Br     -3.280099      1.550564      4.712409
  N      -3.001718     -2.852494      2.429454
  C      -6.231863     -5.889101      3.963860
  C      -7.414137     -6.634927      4.181672
  C      -8.634210     -6.008513      3.969041
  C      -8.681373     -4.681257      3.521272
  C      -7.477210     -4.043353      3.214410
  C      -7.500903     -2.673308      2.654526
  O      -8.398882     -1.869153      2.841231
  C      -6.387652     -2.324575      1.650373
  O      -6.070863     -2.993054      0.714356
  Br     -5.749350     -0.433268      1.872132
  N      -6.286083     -4.648031      3.377994
  C      -2.052120     -5.223476      5.834487
  C      -0.875627     -5.850809      6.352517
  C      -0.733066     -6.056725      7.715858
  C      -1.754659     -5.659483      8.586113
  C      -2.868291     -5.062400      7.996334
  C      -4.000520     -4.606984      8.828089
  O      -4.123389     -4.712567     10.036027
  C      -5.115870     -3.873431      8.062065
  O      -5.219361     -2.692949      7.942202
  Br     -6.550871     -5.134205      7.505532
  N      -3.033883     -4.845056      6.684535
  H      -2.977356     -3.797668     -0.853075
  H      -1.901519     -1.546046     -1.044084
  H      -1.555645     -0.157576      0.999829
  H      -7.362827     -7.654073      4.562825
  H      -9.562533     -6.546171      4.167725
  H      -9.620409     -4.153440      3.366641
  H      -0.076440     -6.168322      5.686011
  H       0.171773     -6.530317      8.099696
  H      -1.706566     -5.801096      9.664633
  N      -4.647586     -3.026263      4.810856
  N      -5.258059     -1.916695      5.073650
  H      -5.289362     -1.619522      6.050943
  H      -5.362313     -1.201433      4.345422
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961162865771
  N      -3.813550     -4.746989      1.703791
  C      -4.088463     -5.908587      0.905421
  C      -3.053164     -7.010035      1.228269
  N      -2.901789     -7.213404      2.654172
  C      -3.833268     -8.086160      3.334592
  C      -4.421937     -7.431572      4.602686
  N      -4.954705     -6.128876      4.302994
  Mo     -4.068076     -4.317866      3.727606
  N      -2.280175     -4.988687      4.503018
  C      -1.315506     -5.536662      3.547837
  C      -1.588337     -7.018556      3.234413
  H      -0.280119     -5.407543      3.904538
  H      -1.385018     -4.959885      2.617001
  H      -1.523185     -7.605793      4.163629
  H      -0.788941     -7.392395      2.563625
  H      -5.191547     -8.094019      5.033886
  H      -3.634584     -7.322805      5.363196
  H      -4.657636     -8.307725      2.639808
  H      -3.374104     -9.057462      3.616008
  H      -4.079740     -5.681941     -0.174055
  H      -5.101231     -6.269830      1.147966
  H      -2.078772     -6.697336      0.821730
  H      -3.337633     -7.943148      0.703179
  C      -3.194495     -3.621817      1.310719
  C      -2.804753     -3.180241      0.032003
  C      -2.213598     -1.925925     -0.065948
  C      -2.027533     -1.136013      1.077567
  C      -2.427367     -1.635111      2.324848
  C      -2.201651     -0.890830      3.575590
  O      -2.204600     -1.374695      4.699419
  C      -1.956582      0.620226      3.444427
  O      -1.062882      1.182455      2.893930
  Br     -3.336444      1.622555      4.490224
  N      -3.009399     -2.853041      2.435474
  C      -6.231352     -5.887674      3.964249
  C      -7.414788     -6.630683      4.187113
  C      -8.634951     -6.003790      3.975852
  C      -8.683927     -4.679411      3.525314
  C      -7.479324     -4.042160      3.215920
  C      -7.505968     -2.672546      2.655004
  O      -8.408858     -1.872495      2.829119
  C      -6.387552     -2.322103      1.653425
  O      -6.073127     -2.984351      0.712567
  Br     -5.745781     -0.431679      1.871175
  N      -6.287750     -4.645491      3.378320
  C      -2.056483     -5.219533      5.835179
  C      -0.876601     -5.847540      6.344541
  C      -0.730148     -6.061329      7.706526
  C      -1.747809     -5.671929      8.583515
  C      -2.866291     -5.073862      8.004338
  C      -4.001393     -4.623362      8.836333
  O      -4.122998     -4.734670     10.043301
  C      -5.118441     -3.894914      8.067445
  O      -5.228876     -2.714337      7.952870
  Br     -6.551130     -5.153505      7.519231
  N      -3.036592     -4.852127      6.692758
  H      -2.978804     -3.799116     -0.846846
  H      -1.899050     -1.546800     -1.039168
  H      -1.551649     -0.161682      1.006678
  H      -7.359829     -7.648649      4.570950
  H      -9.563363     -6.540202      4.178615
  H      -9.623485     -4.152407      3.371542
  H      -0.076355     -6.159521      5.676320
  H       0.176656     -6.536802      8.083419
  H      -1.694073     -5.817748      9.661404
  N      -4.664441     -3.035230      4.824081
  N      -5.292357     -1.934942      5.090821
  H      -5.324177     -1.642800      6.070094
  H      -5.387176     -1.210001      4.370371
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961353378663
  N      -3.819842     -4.746648      1.700170
  C      -4.087720     -5.909905      0.901978
  C      -3.047429     -7.006092      1.226190
  N      -2.896641     -7.208463      2.652315
  C      -3.825924     -8.085460      3.329958
  C      -4.420741     -7.433759      4.596389
  N      -4.956860     -6.132494      4.297376
  Mo     -4.077590     -4.314743      3.727501
  N      -2.285907     -4.979962      4.504796
  C      -1.319815     -5.524125      3.548464
  C      -1.584619     -7.007314      3.234260
  H      -0.285174     -5.388727      3.905084
  H      -1.393840     -4.947344      2.617979
  H      -1.517280     -7.594942      4.163096
  H      -0.782388     -7.376600      2.564367
  H      -5.188778     -8.100015      5.024622
  H      -3.635602     -7.323188      5.359118
  H      -4.648452     -8.308728      2.633487
  H      -3.364505     -9.055546      3.611428
  H      -4.079816     -5.684214     -0.177760
  H      -5.098825     -6.276119      1.144368
  H      -2.074163     -6.689227      0.820152
  H      -3.326855     -7.941275      0.701957
  C      -3.201844     -3.621795      1.309840
  C      -2.810585     -3.179476      0.031167
  C      -2.217077     -1.926077     -0.065533
  C      -2.028893     -1.138688      1.079357
  C      -2.432428     -1.637192      2.325799
  C      -2.199832     -0.890838      3.572619
  O      -2.226876     -1.357415      4.703262
  C      -1.891696      0.607057      3.432722
  O      -0.917159      1.122652      2.984518
  Br     -3.348553      1.678655      4.292307
  N      -3.018794     -2.853040      2.435521
  C      -6.233843     -5.893036      3.961860
  C      -7.417247     -6.635787      4.189902
  C      -8.637986     -6.010166      3.980745
  C      -8.689912     -4.686479      3.528915
  C      -7.486297     -4.048012      3.217425
  C      -7.516449     -2.677447      2.661013
  O      -8.421070     -1.879140      2.836035
  C      -6.395430     -2.315749      1.668396
  O      -6.080083     -2.966670      0.720376
  Br     -5.753275     -0.430205      1.908178
  N      -6.293258     -4.650276      3.377888
  C      -2.063390     -5.218322      5.835118
  C      -0.880848     -5.841879      6.342632
  C      -0.733237     -6.057547      7.704161
  C      -1.748716     -5.675085      8.584296
  C      -2.870167     -5.078560      8.008066
  C      -4.003444     -4.628686      8.842429
  O      -4.119507     -4.729543     10.049558
  C      -5.123293     -3.900618      8.069984
  O      -5.238482     -2.720054      7.962539
  Br     -6.543901     -5.164788      7.502231
  N      -3.042345     -4.853889      6.697243
  H      -2.986825     -3.797871     -0.847518
  H      -1.901086     -1.546126     -1.037940
  H      -1.548441     -0.166258      1.009111
  H      -7.360186     -7.653025      4.575307
  H      -9.565029     -6.547486      4.187681
  H      -9.630089     -4.160068      3.377130
  H      -0.080708     -6.152017      5.673776
  H       0.176452     -6.530148      8.078369
  H      -1.692583     -5.823455      9.661723
  N      -4.677645     -3.037915      4.826211
  N      -5.312776     -1.944556      5.105583
  H      -5.350771     -1.669360      6.089671
  H      -5.384661     -1.203833      4.398975
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961514236293
  N      -3.828720     -4.745213      1.700461
  C      -4.087859     -5.911690      0.903600
  C      -3.041444     -7.001777      1.227914
  N      -2.888991     -7.207023      2.653213
  C      -3.817021     -8.085390      3.329757
  C      -4.420544     -7.434992      4.593304
  N      -4.957937     -6.135047      4.292172
  Mo     -4.089205     -4.313382      3.730608
  N      -2.294399     -4.967922      4.503819
  C      -1.325594     -5.508481      3.547718
  C      -1.580074     -6.994141      3.237311
  H      -0.292177     -5.362914      3.903571
  H      -1.406585     -4.934352      2.616224
  H      -1.510144     -7.579901      4.167177
  H      -0.772897     -7.358551      2.570541
  H      -5.188054     -8.104323      5.017523
  H      -3.639172     -7.322906      5.359874
  H      -4.636694     -8.312280      2.630987
  H      -3.354226     -9.053559      3.615198
  H      -4.082628     -5.687759     -0.176564
  H      -5.096444     -6.284305      1.146897
  H      -2.069495     -6.681602      0.821426
  H      -3.317788     -7.938128      0.703893
  C      -3.217574     -3.617264      1.311113
  C      -2.830007     -3.168079      0.032213
  C      -2.237057     -1.914407     -0.060953
  C      -2.041460     -1.133819      1.087293
  C      -2.444436     -1.635441      2.332024
  C      -2.191291     -0.895219      3.577410
  O      -2.256582     -1.346633      4.712397
  C      -1.783900      0.579329      3.440875
  O      -0.742455      1.024025      3.075885
  Br     -3.238246      1.749716      4.164167
  N      -3.034472     -2.849679      2.438118
  C      -6.236421     -5.898218      3.958664
  C      -7.417178     -6.645340      4.187467
  C      -8.640584     -6.024316      3.981892
  C      -8.699150     -4.700410      3.529639
  C      -7.497929     -4.057749      3.215516
  C      -7.534340     -2.689982      2.653487
  O      -8.446670     -1.895910      2.811235
  C      -6.408619     -2.326333      1.667447
  O      -6.089596     -2.974691      0.717557
  Br     -5.763221     -0.446098      1.916999
  N      -6.302386     -4.655086      3.375165
  C      -2.069837     -5.207796      5.833096
  C      -0.881474     -5.826726      6.335210
  C      -0.731300     -6.045786      7.695672
  C      -1.745155     -5.671600      8.579791
  C      -2.871820     -5.078550      8.009015
  C      -4.005484     -4.634634      8.847062
  O      -4.126540     -4.751772     10.050415
  C      -5.118768     -3.892646      8.072825
  O      -5.224757     -2.711357      7.969800
  Br     -6.555714     -5.146576      7.507101
  N      -3.048038     -4.853689      6.698653
  H      -3.009577     -3.784555     -0.847072
  H      -1.924469     -1.529252     -1.032421
  H      -1.558287     -0.162039      1.019332
  H      -7.354525     -7.662925      4.571176
  H      -9.564036     -6.567272      4.190254
  H      -9.641001     -4.177011      3.378012
  H      -0.080702     -6.128866      5.663888
  H       0.181602     -6.514659      8.067282
  H      -1.685093     -5.824000      9.656508
  N      -4.701432     -3.043498      4.828042
  N      -5.352049     -1.959245      5.111419
  H      -5.386743     -1.691551      6.098215
  H      -5.412167     -1.211859      4.410429
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961608919379
  N      -3.833741     -4.744135      1.701872
  C      -4.088682     -5.911031      0.904307
  C      -3.040130     -6.998588      1.228839
  N      -2.886688     -7.205130      2.653843
  C      -3.814340     -8.083530      3.330057
  C      -4.422808     -7.434017      4.591837
  N      -4.961159     -6.134619      4.289134
  Mo     -4.097457     -4.310519      3.733970
  N      -2.295933     -4.961287      4.502888
  C      -1.327476     -5.500524      3.545380
  C      -1.578702     -6.987383      3.237871
  H      -0.293883     -5.350370      3.898738
  H      -1.412813     -4.928073      2.613329
  H      -1.507456     -7.571307      4.168772
  H      -0.770626     -7.351626      2.571934
  H      -5.190712     -8.104458      5.013317
  H      -3.643863     -7.321148      5.360812
  H      -4.631970     -8.312916      2.629645
  H      -3.350567     -9.050549      3.618055
  H      -4.082731     -5.687300     -0.175942
  H      -5.096483     -6.286835      1.145960
  H      -2.068808     -6.677080      0.821946
  H      -3.315453     -7.935314      0.704628
  C      -3.222463     -3.616571      1.315179
  C      -2.832347     -3.164256      0.036797
  C      -2.236771     -1.912121     -0.053180
  C      -2.038514     -1.135331      1.097265
  C      -2.446833     -1.636599      2.339445
  C      -2.194426     -0.889453      3.578747
  O      -2.295894     -1.316382      4.720520
  C      -1.728472      0.566877      3.434701
  O      -0.641869      0.964621      3.159851
  Br     -3.205081      1.803070      3.980361
  N      -3.042778     -2.847904      2.443485
  C      -6.240473     -5.899426      3.956148
  C      -7.420191     -6.647247      4.187474
  C      -8.644584     -6.027943      3.983796
  C      -8.704840     -4.703865      3.530953
  C      -7.504844     -4.059912      3.215400
  C      -7.544295     -2.693734      2.650441
  O      -8.462683     -1.904324      2.799187
  C      -6.417939     -2.326336      1.668600
  O      -6.100324     -2.971550      0.716851
  Br     -5.769824     -0.450437      1.931505
  N      -6.308104     -4.656143      3.373570
  C      -2.070315     -5.205023      5.832223
  C      -0.876432     -5.815659      6.332255
  C      -0.723872     -6.038288      7.691770
  C      -1.739298     -5.674683      8.578160
  C      -2.869640     -5.086222      8.009215
  C      -4.002805     -4.651290      8.852301
  O      -4.124532     -4.780442     10.054478
  C      -5.116938     -3.904627      8.083014
  O      -5.222104     -2.722551      7.988741
  Br     -6.554275     -5.156879      7.505869
  N      -3.048872     -4.858177      6.700405
  H      -3.012752     -3.778695     -0.843713
  H      -1.923768     -1.525149     -1.023829
  H      -1.553204     -0.163952      1.030100
  H      -7.356987     -7.664779      4.571222
  H      -9.566583     -6.572363      4.194373
  H      -9.647108     -4.181090      3.379746
  H      -0.073540     -6.108387      5.659354
  H       0.193479     -6.500504      8.060971
  H      -1.677667     -5.831356      9.654087
  N      -4.715559     -3.046634      4.833836
  N      -5.376277     -1.966522      5.115772
  H      -5.411774     -1.699904      6.103020
  H      -5.432173     -1.219221      4.414280
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961675171806
  N      -3.838380     -4.742139      1.703748
  C      -4.090987     -5.909278      0.905983
  C      -3.040813     -6.995483      1.230100
  N      -2.885421     -7.204490      2.654468
  C      -3.812798     -8.081988      3.331526
  C      -4.424763     -7.432439      4.591665
  N      -4.964325     -6.133947      4.285740
  Mo     -4.104180     -4.307866      3.737393
  N      -2.297129     -4.956522      4.503430
  C      -1.329693     -5.494203      3.543485
  C      -1.578571     -6.981899      3.238480
  H      -0.295472     -5.340368      3.893291
  H      -1.419132     -4.923085      2.611141
  H      -1.506470     -7.563889      4.170511
  H      -0.769858     -7.346479      2.573327
  H      -5.193167     -8.103160      5.011500
  H      -3.647986     -7.317930      5.362544
  H      -4.628604     -8.314250      2.629949
  H      -3.347789     -9.047697      3.622309
  H      -4.083685     -5.685764     -0.174350
  H      -5.098355     -6.287245      1.145846
  H      -2.070072     -6.672582      0.822958
  H      -3.315757     -7.931695      0.704578
  C      -3.227087     -3.615077      1.317758
  C      -2.833730     -3.160719      0.040282
  C      -2.233105     -1.911388     -0.047512
  C      -2.031750     -1.137727      1.104462
  C      -2.447803     -1.636949      2.344224
  C      -2.197050     -0.883061      3.578315
  O      -2.323302     -1.291486      4.724892
  C      -1.695105      0.560624      3.428009
  O      -0.585769      0.930575      3.212373
  Br     -3.176599      1.837174      3.854708
  N      -3.050405     -2.844969      2.446333
  C      -6.244293     -5.900209      3.955453
  C      -7.422116     -6.650077      4.188250
  C      -8.647860     -6.032666      3.986259
  C      -8.709800     -4.708506      3.532700
  C      -7.511401     -4.063001      3.215742
  C      -7.552397     -2.699668      2.644478
  O      -8.472310     -1.911258      2.790452
  C      -6.424836     -2.329575      1.664736
  O      -6.107387     -2.972315      0.710599
  Br     -5.774992     -0.456194      1.937276
  N      -6.313612     -4.656892      3.373736
  C      -2.068011     -5.203011      5.831478
  C      -0.870102     -5.805805      6.331210
  C      -0.717240     -6.033457      7.690144
  C      -1.737171     -5.680847      8.577092
  C      -2.869600     -5.096340      8.008156
  C      -4.004766     -4.669427      8.852562
  O      -4.130750     -4.809916     10.053666
  C      -5.111522     -3.910743      8.085847
  O      -5.205882     -2.727598      7.993557
  Br     -6.560084     -5.150555      7.503440
  N      -3.048209     -4.863982      6.700951
  H      -3.014491     -3.773247     -0.841552
  H      -1.917929     -1.524868     -1.017676
  H      -1.542331     -0.168004      1.038137
  H      -7.358385     -7.667808      4.571348
  H      -9.568650     -6.578446      4.198185
  H      -9.652782     -4.187099      3.380959
  H      -0.063981     -6.088519      5.657806
  H       0.203529     -6.489596      8.058274
  H      -1.676032     -5.842277      9.652236
  N      -4.725928     -3.047454      4.837864
  N      -5.388257     -1.969526      5.126817
  H      -5.419655     -1.707780      6.115339
  H      -5.444689     -1.221035      4.426951
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961716542959
  N      -3.840924     -4.740613      1.706251
  C      -4.093720     -5.907268      0.908220
  C      -3.044596     -6.994932      1.232049
  N      -2.886991     -7.205101      2.655832
  C      -3.814342     -8.080404      3.335665
  C      -4.427492     -7.428361      4.594055
  N      -4.968125     -6.130951      4.284311
  Mo     -4.108516     -4.304576      3.739489
  N      -2.297634     -4.954451      4.503751
  C      -1.332316     -5.491254      3.541186
  C      -1.580458     -6.979509      3.238740
  H      -0.296958     -5.336019      3.887077
  H      -1.424586     -4.921056      2.608592
  H      -1.507502     -7.559115      4.172197
  H      -0.772104     -7.345488      2.573791
  H      -5.196181     -8.098361      5.014493
  H      -3.651734     -7.311134      5.365381
  H      -4.629294     -8.315966      2.634230
  H      -3.348366     -9.044744      3.629775
  H      -4.084130     -5.683631     -0.172111
  H      -5.101679     -6.284782      1.146114
  H      -2.073874     -6.672893      0.824076
  H      -3.321281     -7.930254      0.705868
  C      -3.228627     -3.614178      1.320364
  C      -2.830067     -3.160790      0.044183
  C      -2.224558     -1.914075     -0.043209
  C      -2.024193     -1.140348      1.108930
  C      -2.448746     -1.636146      2.347302
  C      -2.203744     -0.876747      3.578425
  O      -2.349412     -1.273473      4.727170
  C      -1.680261      0.559560      3.425409
  O      -0.559881      0.914199      3.244700
  Br     -3.158364      1.860061      3.788393
  N      -3.056709     -2.841424      2.448541
  C      -6.248534     -5.898419      3.954112
  C      -7.424807     -6.650458      4.186476
  C      -8.651472     -6.034791      3.982990
  C      -8.714360     -4.711153      3.528557
  C      -7.516986     -4.063851      3.212608
  C      -7.558800     -2.701829      2.638246
  O      -8.481912     -1.916699      2.779892
  C      -6.430267     -2.330884      1.658982
  O      -6.112325     -2.974057      0.705688
  Br     -5.779917     -0.457723      1.933303
  N      -6.318311     -4.655718      3.371700
  C      -2.064273     -5.201110      5.831631
  C      -0.862910     -5.797902      6.329388
  C      -0.707435     -6.029087      7.687589
  C      -1.729582     -5.684521      8.576163
  C      -2.864350     -5.103136      8.009004
  C      -4.000841     -4.683019      8.854897
  O      -4.129303     -4.831388     10.055364
  C      -5.106531     -3.922081      8.091257
  O      -5.201831     -2.738915      8.001333
  Br     -6.556772     -5.161031      7.508699
  N      -3.045064     -4.867517      6.702970
  H      -3.008797     -3.773297     -0.838189
  H      -1.905159     -1.530374     -1.013092
  H      -1.531046     -0.172490      1.043072
  H      -7.361308     -7.667958      4.570084
  H      -9.571958     -6.581237      4.194349
  H      -9.658017     -4.191319      3.375329
  H      -0.055588     -6.073099      5.654147
  H       0.216164     -6.480916      8.053674
  H      -1.667010     -5.849239      9.650669
  N      -4.731790     -3.047116      4.841516
  N      -5.393808     -1.968876      5.131506
  H      -5.428411     -1.709775      6.120454
  H      -5.448350     -1.219892      4.432329
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961747286290
  N      -3.842334     -4.739930      1.708379
  C      -4.095167     -5.906751      0.910705
  C      -3.046625     -6.995551      1.233944
  N      -2.886945     -7.207443      2.656824
  C      -3.814614     -8.080393      3.339287
  C      -4.429567     -7.424861      4.595135
  N      -4.970701     -6.128618      4.280996
  Mo     -4.111195     -4.302034      3.740963
  N      -2.299126     -4.954057      4.505263
  C      -1.334610     -5.489347      3.541307
  C      -1.581184     -6.978122      3.239592
  H      -0.298578     -5.333635      3.885189
  H      -1.427857     -4.919323      2.608726
  H      -1.507516     -7.556278      4.173920
  H      -0.772094     -7.343714      2.575245
  H      -5.198556     -8.093937      5.016558
  H      -3.654993     -7.304522      5.367027
  H      -4.628448     -8.319736      2.637850
  H      -3.347783     -9.043029      3.637624
  H      -4.084367     -5.683280     -0.169686
  H      -5.103483     -6.283671      1.147856
  H      -2.075942     -6.673983      0.825373
  H      -3.324778     -7.929827      0.706697
  C      -3.230139     -3.613707      1.321234
  C      -2.826704     -3.162111      0.046202
  C      -2.218257     -1.917052     -0.042624
  C      -2.019691     -1.141965      1.108888
  C      -2.449735     -1.635125      2.346682
  C      -2.208974     -0.871032      3.575334
  O      -2.366026     -1.258540      4.725668
  C      -1.674524      0.561459      3.418878
  O      -0.548610      0.908946      3.260844
  Br     -3.153544      1.874395      3.732475
  N      -3.061601     -2.838303      2.448377
  C      -6.251537     -5.896200      3.951820
  C      -7.426195     -6.650910      4.182420
  C      -8.653742     -6.036159      3.978704
  C      -8.718037     -4.712290      3.525556
  C      -7.521407     -4.062858      3.211052
  C      -7.563115     -2.700364      2.636986
  O      -8.486408     -1.915694      2.777510
  C      -6.430949     -2.328453      1.660603
  O      -6.111950     -2.971600      0.707734
  Br     -5.779012     -0.455767      1.936597
  N      -6.322254     -4.653296      3.370221
  C      -2.062138     -5.199729      5.832441
  C      -0.858391     -5.792589      6.328327
  C      -0.700579     -6.026265      7.685744
  C      -1.724476     -5.687643      8.575347
  C      -2.861298     -5.108916      8.010325
  C      -4.001141     -4.696224      8.855554
  O      -4.133846     -4.853533     10.054480
  C      -5.103696     -3.930708      8.093958
  O      -5.197855     -2.747485      8.004357
  Br     -6.558264     -5.165694      7.513188
  N      -3.043513     -4.870573      6.704827
  H      -3.002710     -3.775855     -0.835971
  H      -1.895542     -1.536698     -1.012665
  H      -1.523972     -0.175369      1.043502
  H      -7.362097     -7.668616      4.565239
  H      -9.574024     -6.583619      4.188365
  H      -9.662421     -4.193780      3.372144
  H      -0.050790     -6.063243      5.651448
  H       0.224571     -6.475793      8.050432
  H      -1.660699     -5.855084      9.649398
  N      -4.734532     -3.047017      4.844605
  N      -5.395160     -1.969615      5.140218
  H      -5.427693     -1.714689      6.130259
  H      -5.449894     -1.217694      4.444482
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961767617377
  N      -3.846232     -4.738266      1.712024
  C      -4.099346     -5.904743      0.914153
  C      -3.051154     -6.994718      1.235766
  N      -2.888008     -7.206873      2.657830
  C      -3.814029     -8.078892      3.343747
  C      -4.431079     -7.420171      4.596903
  N      -4.974639     -6.125776      4.279604
  Mo     -4.116718     -4.297500      3.744022
  N      -2.301664     -4.949695      4.505388
  C      -1.339074     -5.483017      3.538912
  C      -1.582473     -6.972781      3.238843
  H      -0.302096     -5.326199      3.879729
  H      -1.434854     -4.913534      2.606315
  H      -1.506192     -7.548806      4.174300
  H      -0.772973     -7.337069      2.574278
  H      -5.199034     -8.089629      5.019817
  H      -3.657317     -7.295601      5.368839
  H      -4.627086     -8.323456      2.643188
  H      -3.344708     -9.038978      3.646100
  H      -4.088795     -5.680640     -0.166144
  H      -5.107739     -6.281253      1.151654
  H      -2.081085     -6.673785      0.825001
  H      -3.331069     -7.928577      0.708818
  C      -3.233437     -3.612672      1.324586
  C      -2.821843     -3.166811      0.050725
  C      -2.208953     -1.923774     -0.039682
  C      -2.013570     -1.146240      1.110717
  C      -2.452507     -1.634116      2.347947
  C      -2.210656     -0.868288      3.575149
  O      -2.376610     -1.248148      4.726557
  C      -1.654722      0.555873      3.415915
  O      -0.521759      0.887303      3.276774
  Br     -3.121585      1.892373      3.693406
  N      -3.070438     -2.834071      2.450341
  C      -6.255610     -5.894601      3.950182
  C      -7.428408     -6.652603      4.179749
  C      -8.656954     -6.040897      3.972497
  C      -8.723986     -4.717838      3.518371
  C      -7.528375     -4.064882      3.206857
  C      -7.572250     -2.701948      2.634406
  O      -8.496589     -1.919062      2.774259
  C      -6.438284     -2.327724      1.660041
  O      -6.118127     -2.969772      0.707324
  Br     -5.786228     -0.455882      1.938687
  N      -6.327891     -4.651904      3.368863
  C      -2.060198     -5.195335      5.831819
  C      -0.852252     -5.780687      6.324794
  C      -0.692286     -6.017951      7.681390
  C      -1.717452     -5.689554      8.572861
  C      -2.857847     -5.114409      8.011701
  C      -4.000920     -4.709799      8.856554
  O      -4.135958     -4.873979     10.054026
  C      -5.103632     -3.942690      8.096480
  O      -5.200579     -2.759581      8.009728
  Br     -6.554770     -5.177740      7.509873
  N      -3.042558     -4.872179      6.706697
  H      -2.993231     -3.783572     -0.830297
  H      -1.879123     -1.548560     -1.009269
  H      -1.512830     -0.182169      1.045741
  H      -7.362413     -7.669547      4.564111
  H      -9.576804     -6.589864      4.180405
  H      -9.669734     -4.202469      3.362745
  H      -0.043223     -6.043557      5.646543
  H       0.236140     -6.462364      8.044034
  H      -1.651374     -5.860867      9.646220
  N      -4.741591     -3.045812      4.849930
  N      -5.400520     -1.967895      5.146976
  H      -5.434920     -1.714306      6.137215
  H      -5.454810     -1.214572      4.452902
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961789629719
  N      -3.845777     -4.739202      1.712250
  C      -4.099305     -5.906482      0.915192
  C      -3.051337     -6.996706      1.236724
  N      -2.886888     -7.208850      2.658355
  C      -3.812973     -8.079074      3.346432
  C      -4.431597     -7.416631      4.596920
  N      -4.975415     -6.123409      4.275943
  Mo     -4.116444     -4.295146      3.743100
  N      -2.302961     -4.950363      4.506400
  C      -1.339965     -5.482517      3.540341
  C      -1.581787     -6.972603      3.239170
  H      -0.302972     -5.326353      3.881472
  H      -1.435044     -4.912607      2.607894
  H      -1.504160     -7.548952      4.174367
  H      -0.771670     -7.334797      2.574293
  H      -5.199215     -8.085396      5.021628
  H      -3.658265     -7.289060      5.368775
  H      -4.625326     -8.326882      2.646147
  H      -3.342979     -9.037512      3.652611
  H      -4.089279     -5.682958     -0.165218
  H      -5.107631     -6.282504      1.153760
  H      -2.081464     -6.676536      0.824852
  H      -3.332573     -7.930412      0.710131
  C      -3.234581     -3.613487      1.322491
  C      -2.820354     -3.168897      0.049012
  C      -2.208769     -1.925261     -0.043434
  C      -2.015323     -1.145830      1.105705
  C      -2.454444     -1.632684      2.343078
  C      -2.213319     -0.865837      3.569968
  O      -2.385421     -1.241296      4.721464
  C      -1.649022      0.555481      3.409729
  O      -0.512180      0.881941      3.293362
  Br     -3.116873      1.898692      3.647444
  N      -3.073051     -2.832272      2.447150
  C      -6.256119     -5.892251      3.946039
  C      -7.427810     -6.652639      4.173584
  C      -8.656791     -6.041940      3.965682
  C      -8.725393     -4.718091      3.513476
  C      -7.530129     -4.062802      3.204428
  C      -7.574277     -2.697380      2.637528
  O      -8.499423     -1.915520      2.777076
  C      -6.437379     -2.320097      1.666937
  O      -6.113798     -2.959990      0.713528
  Br     -5.786490     -0.448796      1.951837
  N      -6.329476     -4.648952      3.366435
  C      -2.061086     -5.193168      5.833188
  C      -0.853263     -5.781259      6.324111
  C      -0.690916     -6.017097      7.680399
  C      -1.714506     -5.686509      8.572769
  C      -2.855936     -5.112061      8.013593
  C      -4.000361     -4.712216      8.858898
  O      -4.134943     -4.879692     10.055776
  C      -5.108550     -3.950928      8.101253
  O      -5.214480     -2.768415      8.016636
  Br     -6.554457     -5.194356      7.519090
  N      -3.042600     -4.869713      6.708156
  H      -2.988968     -3.787407     -0.831332
  H      -1.878436     -1.551862     -1.013512
  H      -1.515280     -0.181314      1.041000
  H      -7.360289     -7.669663      4.557377
  H      -9.576376     -6.592256      4.171334
  H      -9.671779     -4.203838      3.358117
  H      -0.046613     -6.046586      5.644120
  H       0.237040     -6.462768      8.042681
  H      -1.646919     -5.857434      9.646170
  N      -4.739123     -3.045350      4.851621
  N      -5.400183     -1.971820      5.158248
  H      -5.430862     -1.725052      6.150475
  H      -5.454696     -1.211478      4.471712
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961809175786
  N      -3.846484     -4.740430      1.713424
  C      -4.100566     -5.907923      0.916580
  C      -3.051730     -6.997516      1.236642
  N      -2.885741     -7.209734      2.658008
  C      -3.811375     -8.079563      3.346949
  C      -4.431489     -7.415804      4.596035
  N      -4.975386     -6.122920      4.274309
  Mo     -4.116709     -4.293964      3.744187
  N      -2.303652     -4.949293      4.505777
  C      -1.340406     -5.480984      3.539860
  C      -1.580813     -6.971501      3.238194
  H      -0.303564     -5.324735      3.881340
  H      -1.435616     -4.911149      2.607438
  H      -1.501395     -7.548407      4.172906
  H      -0.770310     -7.331410      2.572573
  H      -5.198739     -8.084701      5.021225
  H      -3.658486     -7.287211      5.368118
  H      -4.623202     -8.329361      2.646708
  H      -3.340757     -9.036970      3.655205
  H      -4.093109     -5.684089     -0.163768
  H      -5.108253     -6.284327      1.157296
  H      -2.082464     -6.677322      0.823355
  H      -3.333543     -7.931432      0.710686
  C      -3.235361     -3.615063      1.322744
  C      -2.818188     -3.172850      0.049190
  C      -2.207290     -1.928878     -0.044243
  C      -2.015930     -1.147523      1.103845
  C      -2.456117     -1.632614      2.341137
  C      -2.212863     -0.865843      3.567903
  O      -2.385817     -1.239982      4.719512
  C      -1.644305      0.553838      3.406543
  O      -0.506160      0.876783      3.293925
  Br     -3.111025      1.900901      3.632449
  N      -3.075017     -2.832046      2.446510
  C      -6.255865     -5.891438      3.943702
  C      -7.427088     -6.653207      4.170024
  C      -8.656252     -6.043350      3.961897
  C      -8.726004     -4.718638      3.511641
  C      -7.530915     -4.061538      3.205039
  C      -7.575768     -2.694268      2.642540
  O      -8.500414     -1.912215      2.784368
  C      -6.438313     -2.314534      1.673871
  O      -6.114034     -2.952523      0.719408
  Br     -5.786847     -0.444770      1.963242
  N      -6.330067     -4.646993      3.367175
  C      -2.062029     -5.191537      5.832617
  C      -0.853147     -5.777805      6.323876
  C      -0.690966     -6.013297      7.680100
  C      -1.715092     -5.685201      8.572185
  C      -2.857257     -5.112186      8.013202
  C      -4.002678     -4.715617      8.858506
  O      -4.136719     -4.884752     10.055073
  C      -5.112578     -3.954551      8.101836
  O      -5.218652     -2.771878      8.018750
  Br     -6.556522     -5.198075      7.516028
  N      -3.043672     -4.868878      6.707698
  H      -2.984393     -3.793287     -0.830226
  H      -1.875463     -1.556727     -1.014306
  H      -1.517465     -0.182059      1.038783
  H      -7.357882     -7.670474      4.552845
  H      -9.575494     -6.594830      4.166080
  H      -9.672829     -4.205178      3.356480
  H      -0.045853     -6.042295      5.644410
  H       0.237615     -6.457453      8.042769
  H      -1.647928     -5.856932      9.645504
  N      -4.738713     -3.045036      4.854406
  N      -5.401014     -1.972600      5.162435
  H      -5.429489     -1.725376      6.154666
  H      -5.457381     -1.211587      4.476749
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961836587850
  N      -3.848578     -4.741817      1.715822
  C      -4.103347     -5.909544      0.919220
  C      -3.052889     -6.997851      1.237155
  N      -2.884757     -7.209662      2.658432
  C      -3.809668     -8.078746      3.348702
  C      -4.432317     -7.413242      4.595684
  N      -4.976365     -6.120812      4.272991
  Mo     -4.117833     -4.290172      3.747398
  N      -2.305356     -4.944986      4.504954
  C      -1.342229     -5.476675      3.538845
  C      -1.580292     -6.968019      3.237546
  H      -0.305547     -5.319282      3.880095
  H      -1.438842     -4.907797      2.606110
  H      -1.497629     -7.545531      4.171614
  H      -0.769378     -7.324427      2.570537
  H      -5.199145     -8.082450      5.021180
  H      -3.660055     -7.283522      5.368429
  H      -4.620495     -8.331666      2.648363
  H      -3.338041     -9.034586      3.660165
  H      -4.100012     -5.685062     -0.160996
  H      -5.109867     -6.287192      1.162927
  H      -2.084560     -6.677511      0.821863
  H      -3.335152     -7.932493      0.712678
  C      -3.237890     -3.617402      1.323881
  C      -2.815434     -3.178788      0.050152
  C      -2.205083     -1.934718     -0.044179
  C      -2.016601     -1.150733      1.102385
  C      -2.459631     -1.632392      2.339254
  C      -2.212907     -0.864802      3.564932
  O      -2.390007     -1.234707      4.717209
  C      -1.631848      0.549692      3.401233
  O      -0.489715      0.863250      3.305643
  Br     -3.094278      1.908031      3.590402
  N      -3.079759     -2.831325      2.446340
  C      -6.255911     -5.888977      3.940340
  C      -7.426451     -6.652687      4.165763
  C      -8.655973     -6.045478      3.955090
  C      -8.727228     -4.720305      3.504730
  C      -7.532576     -4.060417      3.202413
  C      -7.578658     -2.692330      2.642549
  O      -8.504484     -1.911340      2.783834
  C      -6.439624     -2.308174      1.678268
  O      -6.113043     -2.940852      0.720603
  Br     -5.789326     -0.440928      1.979819
  N      -6.330936     -4.643083      3.367931
  C      -2.063466     -5.187632      5.831666
  C      -0.852775     -5.772569      6.321253
  C      -0.690101     -6.009582      7.677151
  C      -1.714087     -5.685056      8.570247
  C      -2.857442     -5.112664      8.012702
  C      -4.001670     -4.719991      8.860959
  O      -4.130866     -4.889070     10.058096
  C      -5.118987     -3.964571      8.107523
  O      -5.229788     -2.781945      8.029739
  Br     -6.555126     -5.213568      7.516180
  N      -3.044554     -4.866954      6.707705
  H      -2.977554     -3.802136     -0.827905
  H      -1.869995     -1.564504     -1.013920
  H      -1.520306     -0.184030      1.036370
  H      -7.354286     -7.669791      4.548486
  H      -9.574586     -6.598667      4.157500
  H      -9.674790     -4.209010      3.347137
  H      -0.044689     -6.034267      5.641763
  H       0.239724     -6.451899      8.039104
  H      -1.646775     -5.858730      9.643216
  N      -4.739143     -3.043486      4.861029
  N      -5.404414     -1.974138      5.174036
  H      -5.430358     -1.728439      6.166662
  H      -5.463278     -1.210895      4.490932
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961851896242
  N      -3.849642     -4.743999      1.717006
  C      -4.104678     -5.911954      0.920858
  C      -3.052782     -6.999300      1.237002
  N      -2.882641     -7.211868      2.657965
  C      -3.808111     -8.079103      3.349489
  C      -4.432245     -7.411817      4.594854
  N      -4.975964     -6.119538      4.270809
  Mo     -4.117580     -4.288265      3.749148
  N      -2.305581     -4.943449      4.504317
  C      -1.342456     -5.475157      3.537934
  C      -1.578923     -6.966974      3.236851
  H      -0.305901     -5.316302      3.878724
  H      -1.440337     -4.906825      2.605049
  H      -1.494402     -7.545025      4.170428
  H      -0.767524     -7.321177      2.569183
  H      -5.199227     -8.080571      5.020748
  H      -3.660631     -7.281190      5.368111
  H      -4.618080     -8.333942      2.648862
  H      -3.336711     -9.034167      3.663846
  H      -4.103891     -5.687286     -0.159334
  H      -5.110337     -6.290744      1.166311
  H      -2.085124     -6.678453      0.820557
  H      -3.335266     -7.934097      0.712871
  C      -3.239725     -3.619931      1.323610
  C      -2.814257     -3.182798      0.049932
  C      -2.204344     -1.938911     -0.045328
  C      -2.017586     -1.152901      1.100145
  C      -2.462347     -1.632553      2.336965
  C      -2.215361     -0.863273      3.561433
  O      -2.398669     -1.229582      4.714042
  C      -1.623521      0.546808      3.397416
  O      -0.478361      0.852466      3.314132
  Br     -3.079227      1.915719      3.563079
  N      -3.082892     -2.831315      2.444945
  C      -6.255408     -5.887672      3.936778
  C      -7.425119     -6.653759      4.159528
  C      -8.655251     -6.047909      3.949180
  C      -8.727718     -4.721557      3.502418
  C      -7.533871     -4.058952      3.203651
  C      -7.581448     -2.688865      2.648465
  O      -8.509374     -1.910600      2.791038
  C      -6.442111     -2.299192      1.687215
  O      -6.113389     -2.928194      0.728124
  Br     -5.793679     -0.433137      1.996514
  N      -6.331337     -4.640103      3.368687
  C      -2.063577     -5.185868      5.831437
  C      -0.852178     -5.768697      6.322087
  C      -0.689863     -6.005876      7.678015
  C      -1.715039     -5.684252      8.570730
  C      -2.858605     -5.113125      8.012109
  C      -4.003181     -4.722776      8.860921
  O      -4.131218     -4.891943     10.058381
  C      -5.121186     -3.968104      8.108007
  O      -5.232144     -2.785201      8.032673
  Br     -6.554746     -5.217123      7.510644
  N      -3.044719     -4.865994      6.707668
  H      -2.973749     -3.807993     -0.827321
  H      -1.867460     -1.570282     -1.015081
  H      -1.522566     -0.185585      1.033003
  H      -7.351401     -7.671761      4.539472
  H      -9.573249     -6.602894      4.149408
  H      -9.675848     -4.211096      3.345461
  H      -0.043169     -6.029299      5.643263
  H       0.240603     -6.446778      8.040099
  H      -1.648959     -5.859072      9.643543
  N      -4.738273     -3.043350      4.865095
  N      -5.406721     -1.976262      5.180509
  H      -5.432463     -1.732323      6.173601
  H      -5.466293     -1.212035      4.498659
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961868816847
  N      -3.850953     -4.745534      1.718889
  C      -4.105757     -5.913678      0.923194
  C      -3.053030     -7.000534      1.238407
  N      -2.881813     -7.213891      2.659155
  C      -3.808672     -8.078501      3.351777
  C      -4.434205     -7.409222      4.595445
  N      -4.977047     -6.116836      4.269920
  Mo     -4.117532     -4.285097      3.752300
  N      -2.306322     -4.940970      4.504777
  C      -1.343739     -5.473563      3.537824
  C      -1.579149     -6.965911      3.238440
  H      -0.307112     -5.312914      3.877475
  H      -1.443120     -4.906515      2.604359
  H      -1.493801     -7.543413      4.172288
  H      -0.767079     -7.319347      2.571068
  H      -5.202021     -8.077192      5.021083
  H      -3.663637     -7.278289      5.369661
  H      -4.617625     -8.334745      2.650532
  H      -3.338166     -9.033141      3.669041
  H      -4.105971     -5.688937     -0.157028
  H      -5.110966     -6.293520      1.168890
  H      -2.085578     -6.679146      0.821928
  H      -3.335237     -7.935348      0.714159
  C      -3.241846     -3.621996      1.324260
  C      -2.812339     -3.186746      0.051026
  C      -2.201895     -1.943546     -0.045171
  C      -2.017717     -1.155293      1.099277
  C      -2.465528     -1.632599      2.335986
  C      -2.220639     -0.859787      3.558222
  O      -2.409945     -1.221131      4.711654
  C      -1.623114      0.547615      3.392146
  O      -0.476384      0.849626      3.318411
  Br     -3.075352      1.922895      3.537314
  N      -3.086900     -2.830987      2.444560
  C      -6.255952     -5.884403      3.934016
  C      -7.425116     -6.652103      4.154329
  C      -8.655721     -6.047756      3.942257
  C      -8.728376     -4.721288      3.495889
  C      -7.534958     -4.056989      3.200402
  C      -7.582783     -2.687042      2.644599
  O      -8.513027     -1.911031      2.784211
  C      -6.440620     -2.293343      1.688236
  O      -6.109433     -2.918022      0.727209
  Br     -5.794144     -0.428023      2.006649
  N      -6.331558     -4.635753      3.368215
  C      -2.062786     -5.184430      5.831542
  C      -0.850535     -5.766713      6.320268
  C      -0.686942     -6.007036      7.675560
  C      -1.712060     -5.687797      8.569710
  C      -2.855971     -5.115660      8.012413
  C      -3.998716     -4.726103      8.864253
  O      -4.123012     -4.893818     10.062430
  C      -5.120013     -3.974102      8.114028
  O      -5.233681     -2.791210      8.042147
  Br     -6.550231     -5.225150      7.514647
  N      -3.043321     -4.866262      6.708953
  H      -2.968870     -3.813888     -0.825432
  H      -1.862106     -1.577067     -1.014732
  H      -1.522869     -0.187967      1.030918
  H      -7.350650     -7.670562      4.532900
  H      -9.573509     -6.603763      4.140466
  H      -9.676774     -4.211920      3.336847
  H      -0.041369     -6.024728      5.640569
  H       0.244246     -6.447943      8.035667
  H      -1.645549     -5.864537      9.642133
  N      -4.738177     -3.042667      4.870759
  N      -5.409205     -1.978013      5.189641
  H      -5.435825     -1.737434      6.183431
  H      -5.469224     -1.212394      4.509539
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961881207671
  N      -3.851686     -4.747262      1.719302
  C      -4.105607     -5.915986      0.924468
  C      -3.052118     -7.002244      1.239590
  N      -2.880319     -7.216444      2.660085
  C      -3.808862     -8.078514      3.353514
  C      -4.434742     -7.407613      4.596071
  N      -4.976696     -6.114993      4.269371
  Mo     -4.116208     -4.283471      3.753775
  N      -2.305428     -4.940334      4.505076
  C      -1.343448     -5.473934      3.537713
  C      -1.578507     -6.966562      3.240115
  H      -0.306700     -5.311805      3.876316
  H      -1.443856     -4.907820      2.603752
  H      -1.493680     -7.543040      4.174649
  H      -0.765827     -7.320775      2.573817
  H      -5.203489     -8.074640      5.021536
  H      -3.664836     -7.276594      5.370891
  H      -4.617307     -8.334941      2.651795
  H      -3.339777     -9.033351      3.672515
  H      -4.105579     -5.691923     -0.155945
  H      -5.110580     -6.296754      1.169747
  H      -2.084778     -6.679805      0.823634
  H      -3.333427     -7.936956      0.714645
  C      -3.243601     -3.623862      1.323311
  C      -2.812262     -3.189049      0.050575
  C      -2.201932     -1.946061     -0.046578
  C      -2.019262     -1.156337      1.097164
  C      -2.468020     -1.632881      2.334154
  C      -2.225528     -0.857900      3.555180
  O      -2.416489     -1.217885      4.708931
  C      -1.627915      0.549157      3.388506
  O      -0.481346      0.850715      3.309162
  Br     -3.076370      1.926832      3.545867
  N      -3.089069     -2.831421      2.442907
  C      -6.255497     -5.882350      3.932510
  C      -7.424299     -6.651203      4.149903
  C      -8.655262     -6.047348      3.937359
  C      -8.727849     -4.720637      3.492600
  C      -7.534695     -4.055289      3.199275
  C      -7.582976     -2.684885      2.644331
  O      -8.515542     -1.911440      2.782098
  C      -6.439322     -2.287278      1.691188
  O      -6.105917     -2.909015      0.729308
  Br     -5.795545     -0.421544      2.015098
  N      -6.330712     -4.632925      3.367861
  C      -2.061276     -5.184405      5.831830
  C      -0.849876     -5.767617      6.320432
  C      -0.686253     -6.009707      7.675506
  C      -1.711446     -5.690260      8.569799
  C      -2.854629     -5.116560      8.012419
  C      -3.996784     -4.725756      8.864953
  O      -4.120294     -4.892133     10.063433
  C      -5.117640     -3.973802      8.115127
  O      -5.232359     -2.790848      8.044652
  Br     -6.547058     -5.224598      7.514297
  N      -3.041816     -4.866101      6.709402
  H      -2.967356     -3.817134     -0.825530
  H      -1.860919     -1.581009     -1.016227
  H      -1.523667     -0.189571      1.027832
  H      -7.350367     -7.670402      4.526553
  H      -9.572966     -6.604134      4.133660
  H      -9.676248     -4.211380      3.333042
  H      -0.040909     -6.025588      5.640408
  H       0.244598     -6.451930      8.034743
  H      -1.645319     -5.867739      9.642106
  N      -4.736711     -3.042315      4.873273
  N      -5.409822     -1.979255      5.193664
  H      -5.439124     -1.742347      6.188264
  H      -5.467925     -1.212146      4.515162
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961891951214
  N      -3.852055     -4.748848      1.718993
  C      -4.104701     -5.918347      0.925113
  C      -3.050806     -7.003960      1.241192
  N      -2.879443     -7.218281      2.661591
  C      -3.809643     -8.078411      3.355214
  C      -4.435355     -7.406436      4.597126
  N      -4.976285     -6.113380      4.269902
  Mo     -4.114415     -4.282582      3.754526
  N      -2.304012     -4.940335      4.505599
  C      -1.342655     -5.475172      3.538140
  C      -1.578139     -6.967989      3.242513
  H      -0.305742     -5.312308      3.876048
  H      -1.443419     -4.909884      2.603668
  H      -1.494896     -7.542946      4.178115
  H      -0.764935     -7.324191      2.577887
  H      -5.205047     -8.072652      5.022189
  H      -3.665890     -7.275797      5.372419
  H      -4.617966     -8.334016      2.653064
  H      -3.342190     -9.033880      3.674812
  H      -4.103517     -5.695368     -0.155561
  H      -5.109707     -6.299655      1.169523
  H      -2.083410     -6.680495      0.826121
  H      -3.330821     -7.938721      0.715581
  C      -3.244756     -3.625522      1.321999
  C      -2.812113     -3.191236      0.049732
  C      -2.202662     -1.947875     -0.048264
  C      -2.021642     -1.156843      1.094899
  C      -2.470062     -1.633404      2.332334
  C      -2.229763     -0.857438      3.553113
  O      -2.417762     -1.218931      4.706939
  C      -1.639213      0.552188      3.385878
  O      -0.495076      0.857659      3.286189
  Br     -3.086038      1.925732      3.583101
  N      -3.090082     -2.832435      2.441213
  C      -6.254821     -5.880447      3.931992
  C      -7.423716     -6.649496      4.146720
  C      -8.654624     -6.045360      3.933422
  C      -8.726543     -4.718508      3.489634
  C      -7.533014     -4.053144      3.197755
  C      -7.581119     -2.682603      2.642911
  O      -8.514721     -1.910197      2.779050
  C      -6.436188     -2.282804      1.691935
  O      -6.101313     -2.902651      0.729505
  Br     -5.794798     -0.416278      2.019058
  N      -6.329107     -4.630673      3.367243
  C      -2.059742     -5.185178      5.832180
  C      -0.849501     -5.770413      6.320194
  C      -0.685847     -6.013778      7.675104
  C      -1.710450     -5.692621      8.569525
  C      -2.852791     -5.116737      8.012604
  C      -3.994062     -4.723628      8.865579
  O      -4.116828     -4.888167     10.064306
  C      -5.114849     -3.971758      8.116119
  O      -5.230907     -2.788878      8.045723
  Br     -6.543695     -5.223016      7.515996
  N      -3.040193     -4.865864      6.709662
  H      -2.966038     -3.820049     -0.826109
  H      -1.861038     -1.583779     -1.018030
  H      -1.525402     -0.190609      1.024820
  H      -7.351132     -7.669233      4.522189
  H      -9.572556     -6.602359      4.128004
  H      -9.674582     -4.208798      3.329324
  H      -0.041263     -6.029263      5.639593
  H       0.244289     -6.458041      8.033569
  H      -1.644254     -5.870240      9.641821
  N      -4.735119     -3.041886      4.874072
  N      -5.409964     -1.979822      5.194237
  H      -5.441263     -1.744677      6.189221
  H      -5.467665     -1.212390      4.516105
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961901450353
  N      -3.852997     -4.750524      1.717935
  C      -4.103798     -5.921226      0.925355
  C      -3.049120     -7.005521      1.243107
  N      -2.878562     -7.219087      2.663524
  C      -3.809897     -8.078022      3.357153
  C      -4.435647     -7.405250      4.598439
  N      -4.975743     -6.111873      4.270678
  Mo     -4.112945     -4.281865      3.754594
  N      -2.302414     -4.939762      4.506262
  C      -1.341708     -5.475568      3.538749
  C      -1.577600     -6.968683      3.245215
  H      -0.304568     -5.312157      3.875905
  H      -1.442900     -4.911049      2.603812
  H      -1.496200     -7.541735      4.182123
  H      -0.763860     -7.327214      2.582504
  H      -5.206102     -8.070889      5.023037
  H      -3.666657     -7.274801      5.374221
  H      -4.618165     -8.332867      2.654647
  H      -3.343672     -9.034009      3.676991
  H      -4.101351     -5.699836     -0.155667
  H      -5.108750     -6.303182      1.169089
  H      -2.081824     -6.680807      0.828729
  H      -3.327371     -7.940697      0.717187
  C      -3.246334     -3.627309      1.319978
  C      -2.812335     -3.193715      0.048080
  C      -2.204277     -1.949665     -0.050700
  C      -2.024703     -1.157385      1.091834
  C      -2.472162     -1.634129      2.329710
  C      -2.232910     -0.858190      3.550869
  O      -2.415806     -1.222505      4.704619
  C      -1.649275      0.553978      3.383428
  O      -0.508797      0.862210      3.252346
  Br     -3.090692      1.923288      3.633857
  N      -3.091177     -2.833652      2.438885
  C      -6.253942     -5.878976      3.931467
  C      -7.423036     -6.648035      4.143481
  C      -8.653695     -6.043366      3.929299
  C      -8.724975     -4.716163      3.486769
  C      -7.530813     -4.050850      3.196398
  C      -7.579010     -2.679784      2.642773
  O      -8.513508     -1.908279      2.777731
  C      -6.433319     -2.277403      1.693563
  O      -6.097015     -2.895216      0.730448
  Br     -5.794872     -0.410160      2.024283
  N      -6.327388     -4.629003      3.366448
  C      -2.058343     -5.185525      5.832867
  C      -0.848990     -5.772583      6.320419
  C      -0.685464     -6.016664      7.675267
  C      -1.709544     -5.694331      8.569662
  C      -2.851339     -5.116886      8.013373
  C      -3.992357     -4.722767      8.866307
  O      -4.115882     -4.888472     10.064730
  C      -5.112707     -3.969987      8.117360
  O      -5.230374     -2.787161      8.048121
  Br     -6.541391     -5.221544      7.517587
  N      -3.038774     -4.865539      6.710311
  H      -2.964946     -3.823255     -0.827497
  H      -1.862281     -1.586393     -1.020628
  H      -1.527906     -0.191644      1.021067
  H      -7.351982     -7.668249      4.517971
  H      -9.571881     -6.600591      4.122026
  H      -9.672562     -4.205779      3.325982
  H      -0.041418     -6.032194      5.639326
  H       0.244067     -6.462505      8.033307
  H      -1.643229     -5.872222      9.641938
  N      -4.734416     -3.041246      4.873486
  N      -5.411652     -1.980245      5.192338
  H      -5.444291     -1.745474      6.187419
  H      -5.469474     -1.212910      4.514042
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961894471175
  N      -3.854011     -4.752754      1.716063
  C      -4.102911     -5.924962      0.925080
  C      -3.047667     -7.007826      1.245355
  N      -2.878629     -7.219614      2.665992
  C      -3.810757     -8.078010      3.359321
  C      -4.436217     -7.404603      4.600222
  N      -4.975137     -6.110760      4.272107
  Mo     -4.111103     -4.281939      3.753920
  N      -2.300096     -4.939857      4.506879
  C      -1.340404     -5.477044      3.539403
  C      -1.577599     -6.970436      3.248225
  H      -0.302841     -5.314006      3.875715
  H      -1.441690     -4.913312      2.603965
  H      -1.498637     -7.541088      4.186770
  H      -0.763604     -7.332226      2.587644
  H      -5.207492     -8.069595      5.024348
  H      -3.667547     -7.274607      5.376393
  H      -4.619274     -8.331702      2.656643
  H      -3.345602     -9.034613      3.678736
  H      -4.098905     -5.705584     -0.156356
  H      -5.107945     -6.307136      1.168240
  H      -2.080417     -6.682199      0.831557
  H      -3.324105     -7.943698      0.719576
  C      -3.247067     -3.630091      1.317370
  C      -2.811393     -3.197773      0.045716
  C      -2.205047     -1.952818     -0.053840
  C      -2.027618     -1.158824      1.087812
  C      -2.473903     -1.635615      2.326125
  C      -2.237740     -0.859348      3.548098
  O      -2.417402     -1.226290      4.701474
  C      -1.669128      0.558592      3.380053
  O      -0.534103      0.875440      3.222212
  Br     -3.105932      1.913369      3.712383
  N      -3.091353     -2.835876      2.435980
  C      -6.252812     -5.877496      3.931610
  C      -7.422720     -6.645449      4.141620
  C      -8.652552     -6.039281      3.926326
  C      -8.722418     -4.711737      3.484476
  C      -7.526978     -4.047524      3.195038
  C      -7.574613     -2.676060      2.642497
  O      -8.508857     -1.904102      2.776875
  C      -6.428296     -2.272109      1.694393
  O      -6.091343     -2.888221      0.730416
  Br     -5.792222     -0.404244      2.027979
  N      -6.324821     -4.627668      3.365645
  C      -2.056530     -5.186649      5.833435
  C      -0.847987     -5.775914      6.320461
  C      -0.684836     -6.020034      7.675391
  C      -1.708137     -5.695890      8.569710
  C      -2.849377     -5.116961      8.014132
  C      -3.990366     -4.720813      8.865882
  O      -4.115030     -4.885502     10.064241
  C      -5.109001     -3.966171      8.115869
  O      -5.221957     -2.783491      8.037425
  Br     -6.537824     -5.216999      7.513817
  N      -3.036668     -4.865513      6.710753
  H      -2.962467     -3.828183     -0.829505
  H      -1.862766     -1.590356     -1.023962
  H      -1.531295     -0.193108      1.016204
  H      -7.353860     -7.665889      4.515944
  H      -9.571382     -6.595971      4.117592
  H      -9.669186     -4.200039      3.323206
  H      -0.041111     -6.036486      5.638949
  H       0.244012     -6.467286      8.033470
  H      -1.641498     -5.873577      9.642048
  N      -4.733197     -3.040827      4.871670
  N      -5.412383     -1.980541      5.188900
  H      -5.444966     -1.744968      6.183848
  H      -5.470308     -1.213240      4.510405
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961907835233
  N      -3.853761     -4.752833      1.715745
  C      -4.102763     -5.924985      0.924563
  C      -3.047409     -7.007700      1.244726
  N      -2.878591     -7.219244      2.665442
  C      -3.810313     -8.078417      3.358349
  C      -4.436059     -7.405345      4.599332
  N      -4.974802     -6.111421      4.271439
  Mo     -4.110842     -4.282462      3.753635
  N      -2.299657     -4.940430      4.506904
  C      -1.339986     -5.477345      3.539387
  C      -1.577367     -6.970690      3.247518
  H      -0.302375     -5.314935      3.875818
  H      -1.441126     -4.913248      2.604171
  H      -1.498279     -7.541681      4.185839
  H      -0.763503     -7.332121      2.586600
  H      -5.207287     -8.070452      5.023337
  H      -3.667430     -7.275475      5.375581
  H      -4.618800     -8.332200      2.655652
  H      -3.344766     -9.034880      3.677531
  H      -4.099216     -5.705380     -0.156812
  H      -5.107707     -6.307092      1.168159
  H      -2.080236     -6.682234      0.830648
  H      -3.323982     -7.943671      0.719170
  C      -3.245927     -3.630513      1.317503
  C      -2.809379     -3.198442      0.045895
  C      -2.203199     -1.953409     -0.053255
  C      -2.026695     -1.159096      1.088268
  C      -2.473558     -1.635658      2.326264
  C      -2.239460     -0.858942      3.548526
  O      -2.421119     -1.225720      4.701594
  C      -1.671857      0.559678      3.380891
  O      -0.537741      0.877228      3.217853
  Br     -3.114319      1.913271      3.692055
  N      -3.090659     -2.836138      2.436161
  C      -6.252352     -5.877807      3.930791
  C      -7.422652     -6.645412      4.140711
  C      -8.652121     -6.038663      3.925651
  C      -8.721682     -4.710707      3.484719
  C      -7.525971     -4.046610      3.195802
  C      -7.573484     -2.674453      2.645131
  O      -8.507365     -1.902231      2.780784
  C      -6.427599     -2.269950      1.696858
  O      -6.090865     -2.885630      0.732507
  Br     -5.791429     -0.402487      2.031187
  N      -6.324231     -4.627707      3.365784
  C      -2.056564     -5.187503      5.833526
  C      -0.847657     -5.776283      6.320913
  C      -0.684956     -6.020133      7.675898
  C      -1.708600     -5.696964      8.570026
  C      -2.849996     -5.118618      8.014254
  C      -3.991551     -4.723542      8.865510
  O      -4.116561     -4.888855     10.063815
  C      -5.108389     -3.965803      8.115605
  O      -5.220031     -2.782776      8.041425
  Br     -6.546795     -5.212213      7.526151
  N      -3.036654     -4.866708      6.710866
  H      -2.959755     -3.828980     -0.829332
  H      -1.860507     -1.590875     -1.023224
  H      -1.531636     -0.192722      1.016809
  H      -7.353846     -7.665935      4.514797
  H      -9.571118     -6.595164      4.116712
  H      -9.668329     -4.198629      3.324026
  H      -0.040394     -6.036448      5.639729
  H       0.244063     -6.466677      8.034501
  H      -1.642265     -5.875056      9.642312
  N      -4.732729     -3.041460      4.871707
  N      -5.412027     -1.981326      5.189446
  H      -5.443611     -1.745515      6.184390
  H      -5.469203     -1.213283      4.511663
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961893021242
  N      -3.855540     -4.751084      1.717369
  C      -4.104970     -5.923033      0.925923
  C      -3.048913     -7.005389      1.245080
  N      -2.879211     -7.216369      2.665972
  C      -3.809237     -8.077015      3.359283
  C      -4.435778     -7.404362      4.600304
  N      -4.975794     -6.111111      4.272191
  Mo     -4.113630     -4.280967      3.754708
  N      -2.301833     -4.937168      4.507273
  C      -1.341709     -5.473137      3.539600
  C      -1.577800     -6.966667      3.247024
  H      -0.304207     -5.310309      3.875974
  H      -1.443441     -4.909102      2.604456
  H      -1.496585     -7.538469      4.184683
  H      -0.764204     -7.325943      2.584585
  H      -5.206096     -8.070184      5.024830
  H      -3.667055     -7.273564      5.376316
  H      -4.617438     -8.332653      2.656955
  H      -3.341803     -9.032398      3.678966
  H      -4.103231     -5.702650     -0.155284
  H      -5.109417     -6.305610      1.170711
  H      -2.082074     -6.680164      0.830108
  H      -3.325924     -7.941708      0.720450
  C      -3.247420     -3.628997      1.319218
  C      -2.810352     -3.197772      0.047244
  C      -2.202689     -1.953660     -0.051956
  C      -2.025195     -1.159395      1.089415
  C      -2.473831     -1.634362      2.327199
  C      -2.237390     -0.857258      3.548714
  O      -2.416489     -1.223978      4.702197
  C      -1.650869      0.554096      3.380666
  O      -0.511441      0.857465      3.229166
  Br     -3.085428      1.926327      3.646916
  N      -3.092793     -2.834033      2.437576
  C      -6.253533     -5.878087      3.932021
  C      -7.423466     -6.646246      4.143924
  C      -8.653341     -6.040771      3.928875
  C      -8.723970     -4.713274      3.486552
  C      -7.529089     -4.048369      3.197005
  C      -7.577724     -2.676832      2.645103
  O      -8.512236     -1.905336      2.780713
  C      -6.432785     -2.272658      1.695711
  O      -6.096362     -2.888844      0.731434
  Br     -5.797235     -0.405000      2.027962
  N      -6.326638     -4.628150      3.367353
  C      -2.057916     -5.183597      5.833703
  C      -0.847023     -5.769167      6.320699
  C      -0.683759     -6.013718      7.675422
  C      -1.708586     -5.694970      8.570068
  C      -2.851277     -5.118812      8.014533
  C      -3.994826     -4.730453      8.865959
  O      -4.124566     -4.907686     10.062134
  C      -5.114127     -3.975983      8.116274
  O      -5.234890     -2.793328      8.053078
  Br     -6.531149     -5.230112      7.491705
  N      -3.038228     -4.865816      6.711594
  H      -2.960603     -3.828790     -0.827638
  H      -1.858923     -1.591736     -1.021801
  H      -1.529848     -0.193044      1.017973
  H      -7.352764     -7.666266      4.519008
  H      -9.571895     -6.597575      4.121181
  H      -9.671261     -4.202451      3.325638
  H      -0.038734     -6.026458      5.639628
  H       0.246521     -6.457782      8.033871
  H      -1.642373     -5.874939      9.642008
  N      -4.735615     -3.040506      4.873474
  N      -5.414699     -1.980796      5.192975
  H      -5.444793     -1.744933      6.187905
  H      -5.471530     -1.211997      4.516063
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961908178939
  N      -3.855742     -4.751763      1.716010
  C      -4.104705     -5.923983      0.924766
  C      -3.048321     -7.005877      1.244231
  N      -2.878873     -7.216463      2.665202
  C      -3.808730     -8.077470      3.358323
  C      -4.435468     -7.404930      4.599288
  N      -4.975560     -6.111741      4.271133
  Mo     -4.113683     -4.281555      3.753348
  N      -2.301757     -4.937441      4.506403
  C      -1.341513     -5.473272      3.538834
  C      -1.577436     -6.966857      3.246301
  H      -0.304035     -5.310401      3.875260
  H      -1.443246     -4.909244      2.603678
  H      -1.496352     -7.538515      4.184055
  H      -0.763765     -7.326204      2.584009
  H      -5.205732     -8.070839      5.023765
  H      -3.666815     -7.274019      5.375362
  H      -4.616884     -8.333156      2.655951
  H      -3.341141     -9.032790      3.677920
  H      -4.103024     -5.703823     -0.156481
  H      -5.109037     -6.306776      1.169684
  H      -2.081560     -6.680383      0.829284
  H      -3.324924     -7.942397      0.719724
  C      -3.247510     -3.629725      1.317809
  C      -2.810058     -3.198769      0.045866
  C      -2.202611     -1.954542     -0.053380
  C      -2.025300     -1.160082      1.087870
  C      -2.473756     -1.635023      2.325690
  C      -2.236601     -0.858660      3.547703
  O      -2.416939     -1.225693      4.700875
  C      -1.652489      0.553699      3.380016
  O      -0.512862      0.858395      3.232562
  Br     -3.084087      1.922904      3.674411
  N      -3.092814     -2.834671      2.436115
  C      -6.253265     -5.878915      3.930673
  C      -7.423254     -6.647129      4.142145
  C      -8.653066     -6.041530      3.927166
  C      -8.723721     -4.713818      3.485481
  C      -7.528748     -4.048802      3.196287
  C      -7.577465     -2.676855      2.645472
  O      -8.511994     -1.905460      2.781569
  C      -6.432799     -2.272216      1.696007
  O      -6.096181     -2.888297      0.731758
  Br     -5.797584     -0.404582      2.028527
  N      -6.326445     -4.628891      3.366261
  C      -2.058181     -5.183757      5.832979
  C      -0.847307     -5.769278      6.320251
  C      -0.684073     -6.013127      7.675063
  C      -1.708696     -5.693830      8.569597
  C      -2.851483     -5.117982      8.013989
  C      -3.994208     -4.727987      8.865826
  O      -4.121237     -4.900605     10.062966
  C      -5.112870     -3.971813      8.116798
  O      -5.230325     -2.788876      8.052313
  Br     -6.545935     -5.221325      7.519924
  N      -3.038415     -4.865479      6.710848
  H      -2.959997     -3.829960     -0.828938
  H      -1.858623     -1.592766     -1.023207
  H      -1.529834     -0.193817      1.016427
  H      -7.352601     -7.667255      4.516954
  H      -9.571623     -6.598448      4.119156
  H      -9.670987     -4.202865      3.324865
  H      -0.039088     -6.026995      5.639288
  H       0.246213     -6.456989      8.033779
  H      -1.642256     -5.873073      9.641652
  N      -4.735919     -3.040985      4.871859
  N      -5.415577     -1.981466      5.190956
  H      -5.445373     -1.745029      6.185801
  H      -5.472785     -1.212839      4.513860
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961872930497
  N      -3.854502     -4.753232      1.715314
  C      -4.102646     -5.925681      0.924284
  C      -3.047128     -7.008046      1.245056
  N      -2.879445     -7.219086      2.666013
  C      -3.811382     -8.078784      3.358100
  C      -4.437151     -7.406088      4.599286
  N      -4.975113     -6.111760      4.271742
  Mo     -4.110382     -4.282851      3.753895
  N      -2.299012     -4.941282      4.507517
  C      -1.339863     -5.478605      3.539689
  C      -1.578048     -6.971887      3.248353
  H      -0.302004     -5.316622      3.875564
  H      -1.441063     -4.914662      2.604357
  H      -1.499903     -7.542228      4.187137
  H      -0.764294     -7.334470      2.587945
  H      -5.208963     -8.070935      5.022649
  H      -3.668781     -7.276991      5.375910
  H      -4.619810     -8.331947      2.655132
  H      -3.345995     -9.035510      3.676687
  H      -4.098658     -5.706174     -0.157118
  H      -5.107584     -6.308055      1.167467
  H      -2.079790     -6.682149      0.831726
  H      -3.322820     -7.944174      0.719317
  C      -3.245300     -3.631654      1.317486
  C      -2.806268     -3.200521      0.046430
  C      -2.199405     -1.955868     -0.052548
  C      -2.024740     -1.160684      1.088663
  C      -2.472936     -1.636757      2.326440
  C      -2.241720     -0.859211      3.548827
  O      -2.430801     -1.224017      4.701262
  C      -1.687949      0.564790      3.380639
  O      -0.557953      0.892252      3.208300
  Br     -3.140003      1.905138      3.700801
  N      -3.090373     -2.837147      2.436134
  C      -6.252312     -5.877232      3.930677
  C      -7.423506     -6.643698      4.139872
  C      -8.652320     -6.035707      3.924399
  C      -8.720403     -4.707685      3.483621
  C      -7.523916     -4.044692      3.195329
  C      -7.569921     -2.672471      2.644981
  O      -8.503389     -1.899699      2.780262
  C      -6.422939     -2.267683      1.697899
  O      -6.086077     -2.882243      0.732851
  Br     -5.786324     -0.400509      2.034754
  N      -6.322908     -4.627003      3.365705
  C      -2.055950     -5.189339      5.833818
  C      -0.847234     -5.779078      6.320574
  C      -0.684551     -6.024057      7.675333
  C      -1.707774     -5.700309      8.569944
  C      -2.848912     -5.120916      8.014750
  C      -3.989351     -4.722759      8.866082
  O      -4.111699     -4.880883     10.065535
  C      -5.104646     -3.963362      8.115380
  O      -5.204059     -2.780588      8.022624
  Br     -6.549290     -5.205649      7.531744
  N      -3.035686     -4.868491      6.711448
  H      -2.955372     -3.831510     -0.828693
  H      -1.854796     -1.594214     -1.022168
  H      -1.529150     -0.194637      1.017322
  H      -7.355820     -7.664393      4.513743
  H      -9.571958     -6.591324      4.114958
  H      -9.666512     -4.194712      3.322634
  H      -0.040058     -6.038802      5.639137
  H       0.244305     -6.471130      8.033679
  H      -1.640937     -5.878427      9.642198
  N      -4.731988     -3.042438      4.872560
  N      -5.411593     -1.982932      5.191893
  H      -5.442291     -1.748066      6.187134
  H      -5.467906     -1.213572      4.515501
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961917517128
  N      -3.856087     -4.752452      1.715758
  C      -4.104452     -5.925052      0.924901
  C      -3.047964     -7.006627      1.244998
  N      -2.879217     -7.216781      2.666094
  C      -3.809519     -8.077644      3.358866
  C      -4.436170     -7.404995      4.599782
  N      -4.975512     -6.111460      4.271664
  Mo     -4.112782     -4.281596      3.753655
  N      -2.300803     -4.937993      4.506950
  C      -1.341068     -5.474385      3.539190
  C      -1.577700     -6.967979      3.247416
  H      -0.303385     -5.311710      3.875127
  H      -1.442894     -4.910609      2.603874
  H      -1.497495     -7.538916      4.185672
  H      -0.764058     -7.328511      2.585742
  H      -5.206979     -8.070522      5.023879
  H      -3.667710     -7.274596      5.376124
  H      -4.617676     -8.332797      2.656306
  H      -3.342383     -9.033246      3.678258
  H      -4.102317     -5.705300     -0.156438
  H      -5.108809     -6.307977      1.169526
  H      -2.081110     -6.680806      0.830528
  H      -3.323912     -7.943290      0.720382
  C      -3.246970     -3.630994      1.317531
  C      -2.807736     -3.200818      0.045968
  C      -2.200245     -1.956635     -0.053431
  C      -2.024675     -1.161182      1.087412
  C      -2.473903     -1.635733      2.325170
  C      -2.240137     -0.858092      3.547084
  O      -2.423931     -1.224134      4.699996
  C      -1.665792      0.558109      3.378802
  O      -0.529466      0.869723      3.219964
  Br     -3.103462      1.918338      3.681894
  N      -3.092543     -2.835568      2.435665
  C      -6.252963     -5.877939      3.930822
  C      -7.423577     -6.645348      4.141426
  C      -8.652900     -6.038753      3.926144
  C      -8.722437     -4.710891      3.484837
  C      -7.526830     -4.046697      3.196171
  C      -7.574455     -2.674541      2.645845
  O      -8.508506     -1.902582      2.782012
  C      -6.428861     -2.269409      1.697551
  O      -6.092049     -2.884471      0.732744
  Br     -5.793311     -0.402064      2.032497
  N      -6.325105     -4.627795      3.366364
  C      -2.057276     -5.185008      5.833366
  C      -0.846747     -5.771473      6.320286
  C      -0.683674     -6.016249      7.674956
  C      -1.708116     -5.696661      8.569646
  C      -2.850520     -5.119754      8.014397
  C      -3.993175     -4.729040      8.866005
  O      -4.120304     -4.900690     10.063220
  C      -5.110132     -3.970396      8.116922
  O      -5.223312     -2.787297      8.048080
  Br     -6.542926     -5.217455      7.514015
  N      -3.037364     -4.866629      6.711336
  H      -2.956670     -3.832483     -0.828676
  H      -1.855196     -1.595531     -1.023128
  H      -1.529304     -0.194954      1.015774
  H      -7.353985     -7.665672      4.515923
  H      -9.571934     -6.595085      4.117550
  H      -9.669244     -4.199144      3.324062
  H      -0.038657     -6.029093      5.639135
  H       0.246323     -6.460869      8.033466
  H      -1.641653     -5.876409      9.641623
  N      -4.734678     -3.041203      4.872348
  N      -5.414809     -1.982134      5.192086
  H      -5.444387     -1.746364      6.187120
  H      -5.471433     -1.212794      4.515708
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961917469511
  N      -3.857108     -4.751924      1.715844
  C      -4.105122     -5.924552      0.924893
  C      -3.048118     -7.005711      1.244694
  N      -2.879248     -7.215751      2.665858
  C      -3.808992     -8.077293      3.358537
  C      -4.435992     -7.405026      4.599528
  N      -4.975813     -6.111697      4.271500
  Mo     -4.113867     -4.281257      3.753739
  N      -2.301601     -4.936986      4.506800
  C      -1.341660     -5.472951      3.538961
  C      -1.577721     -6.966605      3.246997
  H      -0.304029     -5.309933      3.874854
  H      -1.443745     -4.909193      2.603671
  H      -1.496993     -7.537736      4.185091
  H      -0.764081     -7.326530      2.584987
  H      -5.206538     -8.070874      5.023599
  H      -3.667584     -7.274407      5.375888
  H      -4.616992     -8.332948      2.655990
  H      -3.341214     -9.032582      3.677925
  H      -4.103523     -5.704550     -0.156396
  H      -5.109222     -6.307970      1.169776
  H      -2.081404     -6.679552      0.830180
  H      -3.323755     -7.942516      0.720192
  C      -3.247802     -3.630566      1.317734
  C      -2.807750     -3.200811      0.046263
  C      -2.199684     -1.956966     -0.053087
  C      -2.024130     -1.161465      1.087726
  C      -2.474268     -1.635481      2.325341
  C      -2.239961     -0.857771      3.547108
  O      -2.422526     -1.224160      4.700097
  C      -1.659055      0.555837      3.378798
  O      -0.521058      0.862218      3.221908
  Br     -3.091416      1.922801      3.676903
  N      -3.093681     -2.834973      2.435798
  C      -6.253316     -5.878442      3.930725
  C      -7.423793     -6.646131      4.141488
  C      -8.653276     -6.039932      3.926246
  C      -8.723150     -4.712112      3.484850
  C      -7.527804     -4.047546      3.196262
  C      -7.575771     -2.675395      2.645930
  O      -8.510298     -1.903973      2.781899
  C      -6.430415     -2.269902      1.697531
  O      -6.093510     -2.884739      0.732584
  Br     -5.795470     -0.402403      2.032448
  N      -6.325841     -4.628218      3.366540
  C      -2.057857     -5.183892      5.833134
  C      -0.846847     -5.769493      6.320001
  C      -0.683574     -6.014347      7.674616
  C      -1.708219     -5.695534      8.569454
  C      -2.850993     -5.119338      8.014183
  C      -3.993398     -4.728359      8.866018
  O      -4.119795     -4.898615     10.063514
  C      -5.112369     -3.973590      8.115950
  O      -5.225593     -2.790824      8.041692
  Br     -6.546091     -5.223668      7.521515
  N      -3.037982     -4.866141      6.711232
  H      -2.956316     -3.832717     -0.828273
  H      -1.853842     -1.596218     -1.022638
  H      -1.528258     -0.195464      1.016213
  H      -7.353659     -7.666435      4.515948
  H      -9.572167     -6.596469      4.117736
  H      -9.670160     -4.200744      3.324041
  H      -0.038463     -6.026345      5.638898
  H       0.246797     -6.458196      8.033113
  H      -1.641569     -5.875205      9.641423
  N      -4.735879     -3.041426      4.872964
  N      -5.416285     -1.982871      5.193873
  H      -5.445102     -1.747521      6.189032
  H      -5.473110     -1.213020      4.518100
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670644-ClTQ/orca E -13946.961921119038
  N      -3.857663     -4.751905      1.715677
  C      -4.105485     -5.924670      0.924838
  C      -3.048249     -7.005566      1.244680
  N      -2.879474     -7.215229      2.665955
  C      -3.808914     -8.077206      3.358543
  C      -4.436078     -7.405100      4.599566
  N      -4.975974     -6.111824      4.271537
  Mo     -4.114237     -4.281207      3.753553
  N      -2.301773     -4.936681      4.506711
  C      -1.341817     -5.472536      3.538825
  C      -1.577815     -6.966214      3.246908
  H      -0.304172     -5.309458      3.874622
  H      -1.444002     -4.908829      2.603516
  H      -1.496919     -7.537327      4.184996
  H      -0.764283     -7.326083      2.584740
  H      -5.206588     -8.071013      5.023601
  H      -3.667705     -7.274444      5.375959
  H      -4.616852     -8.333084      2.656013
  H      -3.340797     -9.032340      3.677882
  H      -4.104171     -5.704680     -0.156453
  H      -5.109458     -6.308274      1.169927
  H      -2.081577     -6.679295      0.830164
  H      -3.323674     -7.942541      0.720383
  C      -3.247652     -3.630924      1.317615
  C      -2.806533     -3.201820      0.046268
  C      -2.197900     -1.958285     -0.053152
  C      -2.022851     -1.162394      1.087466
  C      -2.473893     -1.635803      2.324970
  C      -2.240444     -0.857542      3.546589
  O      -2.425823     -1.222789      4.699470
  C      -1.660725      0.556540      3.377992
  O      -0.522658      0.863779      3.223304
  Br     -3.094780      1.922294      3.672851
  N      -3.093782     -2.835047      2.435515
  C      -6.253467     -5.878480      3.930804
  C      -7.424127     -6.645922      4.141671
  C      -8.653498     -6.039522      3.926480
  C      -8.723156     -4.711684      3.485090
  C      -7.527737     -4.047310      3.196494
  C      -7.575394     -2.675029      2.646463
  O      -8.509816     -1.903511      2.782643
  C      -6.429999     -2.269550      1.698135
  O      -6.093204     -2.884252      0.733058
  Br     -5.794754     -0.402200      2.033368
  N      -6.325870     -4.628237      3.366666
  C      -2.057928     -5.183610      5.833003
  C      -0.846622     -5.768769      6.319757
  C      -0.683273     -6.014060      7.674258
  C      -1.708114     -5.696152      8.569218
  C      -2.851054     -5.120106      8.014132
  C      -3.993840     -4.730518      8.866106
  O      -4.120629     -4.902431     10.063315
  C      -5.111688     -3.973205      8.116929
  O      -5.224517     -2.790170      8.046501
  Br     -6.545287     -5.220956      7.517270
  N      -3.038096     -4.866464      6.711275
  H      -2.954722     -3.834032     -0.828110
  H      -1.851238     -1.598022     -1.022593
  H      -1.526750     -0.196515      1.015934
  H      -7.354009     -7.666224      4.516147
  H      -9.572486     -6.595870      4.118046
  H      -9.670120     -4.200199      3.324384
  H      -0.038061     -6.025008      5.638635
  H       0.247264     -6.457638      8.032665
  H      -1.641487     -5.876443      9.641081
  N      -4.736011     -3.041447      4.872913
  N      -5.416540     -1.983145      5.194449
  H      -5.444825     -1.747975      6.189675
  H      -5.473257     -1.212950      4.519051
