68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.195056871768
  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      -2.697937     -1.553699      5.597899
  H      -1.826299     -1.852995      6.048836
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.230266381315
  N      -4.163930     -4.746267      2.004570
  C      -4.266255     -5.975086      1.261660
  C      -2.866154     -6.673570      1.252464
  N      -2.413378     -7.068741      2.548612
  C      -3.179521     -8.050329      3.254876
  C      -3.885292     -7.445226      4.490559
  N      -4.541240     -6.204109      4.138870
  Mo     -4.155628     -4.088787      3.902739
  N      -2.379970     -4.777006      4.341918
  C      -1.178240     -5.116744      3.611314
  C      -1.186042     -6.600127      3.125894
  H      -0.288186     -4.955112      4.230215
  H      -1.116502     -4.441703      2.752092
  H      -0.949291     -7.243906      3.979548
  H      -0.367390     -6.684030      2.393584
  H      -4.621771     -8.156384      4.877696
  H      -3.145494     -7.272188      5.284002
  H      -3.932348     -8.471271      2.581478
  H      -2.532553     -8.869101      3.605996
  H      -4.553319     -5.778712      0.222658
  H      -5.026236     -6.621655      1.709859
  H      -2.138909     -5.989425      0.802717
  H      -2.967168     -7.557004      0.598589
  C      -3.600653     -3.679061      1.389708
  C      -3.604555     -3.304143      0.035098
  C      -3.003417     -2.116381     -0.326996
  C      -2.350436     -1.353800      0.631177
  C      -2.332118     -1.776490      1.959001
  C      -1.426131     -1.114491      2.915121
  O      -0.916199     -1.740064      3.846656
  C      -1.124063      0.331733      2.708645
  O      -1.364378      1.055793      1.785534
  Br     -0.210353      1.070305      4.306972
  N      -3.002314     -2.915955      2.339152
  C      -5.880431     -6.090829      4.181805
  C      -6.921233     -7.011436      4.395316
  C      -8.220783     -6.548686      4.263910
  C      -8.471735     -5.219502      3.914213
  C      -7.400946     -4.347538      3.741819
  C      -7.629643     -2.939983      3.342102
  O      -8.754338     -2.460575      3.162417
  C      -6.411021     -2.176562      3.190525
  O      -5.244382     -2.601495      3.404544
  Br     -6.599183     -0.337266      2.691276
  N      -6.135027     -4.786867      3.914927
  C      -2.535147     -5.042854      5.660236
  C      -1.637293     -5.566114      6.598153
  C      -2.117464     -5.857106      7.864259
  C      -3.460627     -5.645711      8.159243
  C      -4.311841     -5.072173      7.210759
  C      -5.725359     -4.887161      7.626616
  O      -6.217802     -5.573502      8.523558
  C      -6.512824     -3.804874      6.982241
  O      -6.116969     -2.928719      6.253318
  Br     -8.387645     -3.838271      7.534184
  N      -3.840686     -4.754931      5.973702
  H      -4.104330     -3.915941     -0.704545
  H      -3.013013     -1.791424     -1.361109
  H      -1.814868     -0.458205      0.348395
  H      -6.720635     -8.046456      4.637590
  H      -9.052143     -7.227969      4.415448
  H      -9.474846     -4.839616      3.769756
  H      -0.603795     -5.740807      6.327802
  H      -1.456141     -6.272190      8.616119
  H      -3.878733     -5.904015      9.124053
  N      -3.301667     -2.506547      5.036358
  N      -2.815441     -1.616858      5.710004
  H      -1.939213     -1.914706      6.187383
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.249522677410
  N      -4.157077     -4.747875      1.973086
  C      -4.256809     -5.990976      1.243365
  C      -2.869681     -6.709771      1.229126
  N      -2.400255     -7.094566      2.533701
  C      -3.166600     -8.069271      3.262903
  C      -3.881314     -7.451684      4.486423
  N      -4.553811     -6.222943      4.133303
  Mo     -4.152188     -4.087982      3.898027
  N      -2.342576     -4.793224      4.346604
  C      -1.153783     -5.135717      3.595761
  C      -1.161382     -6.616585      3.099923
  H      -0.251722     -4.970847      4.207359
  H      -1.101117     -4.454974      2.736625
  H      -0.914169     -7.263320      3.955517
  H      -0.338873     -6.703266      2.360868
  H      -4.616383     -8.166663      4.888445
  H      -3.140239     -7.266143      5.280634
  H      -3.922471     -8.503778      2.592403
  H      -2.516153     -8.891716      3.623795
  H      -4.552916     -5.800985      0.199257
  H      -5.019810     -6.631264      1.701058
  H      -2.138249     -6.032723      0.764163
  H      -2.981048     -7.601317      0.573427
  C      -3.592503     -3.680526      1.364436
  C      -3.595178     -3.307848      0.006321
  C      -2.989762     -2.114633     -0.352584
  C      -2.342031     -1.341555      0.614997
  C      -2.328316     -1.760421      1.951284
  C      -1.425818     -1.098942      2.926945
  O      -0.925550     -1.736948      3.859278
  C      -1.133021      0.382558      2.765372
  O      -1.379713      1.123568      1.853424
  Br     -0.230522      1.108838      4.388445
  N      -2.991973     -2.906662      2.318806
  C      -5.890147     -6.105320      4.178174
  C      -6.937649     -7.026036      4.393531
  C      -8.240935     -6.552964      4.264832
  C      -8.496305     -5.218531      3.917564
  C      -7.423606     -4.343753      3.741856
  C      -7.660477     -2.932223      3.342387
  O      -8.801390     -2.473833      3.168986
  C      -6.442881     -2.147950      3.185029
  O      -5.270989     -2.567007      3.396919
  Br     -6.637382     -0.312598      2.680401
  N      -6.154909     -4.792709      3.913629
  C      -2.511863     -5.045352      5.664092
  C      -1.617565     -5.567815      6.608674
  C      -2.107544     -5.856448      7.880100
  C      -3.453474     -5.635522      8.174735
  C      -4.305302     -5.052315      7.223795
  C      -5.718218     -4.850649      7.646280
  O      -6.208241     -5.543180      8.545342
  C      -6.511409     -3.734939      7.007637
  O      -6.095923     -2.863373      6.292253
  Br     -8.409301     -3.756509      7.534069
  N      -3.825704     -4.745089      5.984053
  H      -4.096526     -3.927339     -0.737736
  H      -2.995676     -1.788686     -1.394623
  H      -1.806013     -0.440597      0.332307
  H      -6.736721     -8.068902      4.635833
  H      -9.078821     -7.236404      4.420119
  H      -9.505621     -4.834375      3.777932
  H      -0.576172     -5.746130      6.339491
  H      -1.444864     -6.274834      8.640369
  H      -3.876661     -5.889448      9.145915
  N      -3.333170     -2.508423      5.041161
  N      -2.850750     -1.685338      5.718962
  H      -1.951414     -1.991168      6.211789
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.261710345036
  N      -4.155614     -4.745609      1.944957
  C      -4.246373     -5.999512      1.231976
  C      -2.869530     -6.727269      1.217979
  N      -2.387115     -7.100164      2.523979
  C      -3.145885     -8.068589      3.273014
  C      -3.869247     -7.446261      4.486827
  N      -4.563814     -6.235424      4.130800
  Mo     -4.156325     -4.084827      3.892707
  N      -2.316288     -4.794767      4.348997
  C      -1.142510     -5.135100      3.579955
  C      -1.145445     -6.611069      3.075969
  H      -0.231623     -4.965413      4.179625
  H      -1.103223     -4.449224      2.723517
  H      -0.886141     -7.259978      3.927931
  H      -0.325317     -6.695500      2.333291
  H      -4.593070     -8.167234      4.903176
  H      -3.129186     -7.244037      5.278777
  H      -3.898125     -8.519011      2.606773
  H      -2.490669     -8.885276      3.640826
  H      -4.550075     -5.820110      0.186651
  H      -5.008909     -6.634869      1.698040
  H      -2.136349     -6.058128      0.741801
  H      -2.984990     -7.622233      0.566536
  C      -3.597356     -3.674984      1.340821
  C      -3.607843     -3.303184     -0.016896
  C      -3.016488     -2.093313     -0.359293
  C      -2.376085     -1.318454      0.621641
  C      -2.349899     -1.759102      1.953549
  C      -1.430348     -1.159207      2.953869
  O      -0.890867     -1.854036      3.821792
  C      -1.123302      0.336759      2.866051
  O      -1.394480      1.121093      2.000853
  Br     -0.141112      0.961304      4.488542
  N      -2.999846     -2.902351      2.299087
  C      -5.895777     -6.123766      4.178882
  C      -6.941537     -7.048577      4.397416
  C      -8.246098     -6.577579      4.272733
  C      -8.511169     -5.244915      3.927281
  C      -7.442732     -4.364318      3.747344
  C      -7.694020     -2.955206      3.345747
  O      -8.844390     -2.520875      3.176956
  C      -6.489407     -2.146205      3.180168
  O      -5.311696     -2.543973      3.388666
  Br     -6.715508     -0.320250      2.663554
  N      -6.173393     -4.810259      3.916441
  C      -2.491625     -5.035814      5.664269
  C      -1.603909     -5.553937      6.619528
  C      -2.107135     -5.841227      7.889387
  C      -3.455216     -5.616060      8.175231
  C      -4.295958     -5.025412      7.216782
  C      -5.709987     -4.796804      7.610444
  O      -6.238851     -5.480844      8.490121
  C      -6.453471     -3.634176      6.966781
  O      -5.976022     -2.760125      6.299334
  Br     -8.374444     -3.603050      7.435785
  N      -3.807940     -4.729009      5.984421
  H      -4.104950     -3.925012     -0.762755
  H      -3.025838     -1.755153     -1.398048
  H      -1.843353     -0.410892      0.349582
  H      -6.735000     -8.091101      4.639032
  H      -9.080602     -7.265523      4.432019
  H      -9.522980     -4.864528      3.793023
  H      -0.559759     -5.732022      6.358431
  H      -1.450351     -6.258333      8.656322
  H      -3.887178     -5.864606      9.144282
  N      -3.393412     -2.497016      5.040271
  N      -2.881592     -1.715438      5.749273
  H      -1.967885     -2.028838      6.245526
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.271042098910
  N      -4.144503     -4.740322      1.913669
  C      -4.232860     -6.002279      1.218477
  C      -2.869409     -6.744825      1.212613
  N      -2.381792     -7.111211      2.519141
  C      -3.139986     -8.068353      3.282933
  C      -3.868367     -7.439386      4.487489
  N      -4.577302     -6.242346      4.127335
  Mo     -4.150793     -4.079748      3.886319
  N      -2.285349     -4.804504      4.356772
  C      -1.128729     -5.149756      3.572208
  C      -1.137429     -6.620318      3.060923
  H      -0.208761     -4.982339      4.159456
  H      -1.096648     -4.459040      2.719470
  H      -0.871529     -7.274625      3.907563
  H      -0.320437     -6.706039      2.316287
  H      -4.582826     -8.163570      4.916249
  H      -3.129635     -7.225465      5.277612
  H      -3.888532     -8.529444      2.618831
  H      -2.485811     -8.881827      3.657731
  H      -4.537670     -5.833145      0.170873
  H      -5.001514     -6.627425      1.688908
  H      -2.127467     -6.089580      0.729517
  H      -2.991717     -7.641465      0.566264
  C      -3.581831     -3.670106      1.317123
  C      -3.589073     -3.299657     -0.040721
  C      -3.003982     -2.079153     -0.367131
  C      -2.378938     -1.300401      0.622727
  C      -2.353157     -1.754058      1.950415
  C      -1.437709     -1.174981      2.964537
  O      -0.889739     -1.875613      3.817374
  C      -1.155170      0.332799      2.899142
  O      -1.455698      1.110512      2.041433
  Br     -0.167916      0.955013      4.520882
  N      -2.992179     -2.899173      2.280123
  C      -5.905239     -6.128782      4.177454
  C      -6.953671     -7.052431      4.397529
  C      -8.256649     -6.579140      4.276610
  C      -8.524777     -5.248360      3.932536
  C      -7.455890     -4.367243      3.749488
  C      -7.715766     -2.961854      3.341482
  O      -8.871600     -2.544417      3.174060
  C      -6.522058     -2.134837      3.165784
  O      -5.340833     -2.510071      3.373016
  Br     -6.781641     -0.320034      2.629208
  N      -6.188512     -4.813903      3.917416
  C      -2.469002     -5.031463      5.667384
  C      -1.590346     -5.548295      6.634194
  C      -2.104992     -5.832642      7.899453
  C      -3.453236     -5.603019      8.176161
  C      -4.282307     -5.001907      7.213410
  C      -5.697942     -4.770257      7.599405
  O      -6.241753     -5.470180      8.450109
  C      -6.433985     -3.567688      6.995595
  O      -5.939918     -2.660033      6.395602
  Br     -8.367143     -3.569324      7.431283
  N      -3.785834     -4.712880      5.984904
  H      -4.078858     -3.921994     -0.789263
  H      -3.009966     -1.731889     -1.402260
  H      -1.853053     -0.384590      0.360894
  H      -6.746233     -8.094676      4.637529
  H      -9.089760     -7.267557      4.438822
  H      -9.536305     -4.867913      3.801980
  H      -0.545332     -5.730007      6.381252
  H      -1.455607     -6.251441      8.670899
  H      -3.893549     -5.850562      9.141325
  N      -3.437097     -2.490157      5.034367
  N      -2.856527     -1.791597      5.780714
  H      -1.946795     -2.172951      6.247465
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.278538242694
  N      -4.139062     -4.729604      1.893258
  C      -4.226849     -5.995779      1.211737
  C      -2.872343     -6.749541      1.214049
  N      -2.381106     -7.113764      2.518564
  C      -3.137664     -8.061867      3.293043
  C      -3.866158     -7.429773      4.494231
  N      -4.586907     -6.243128      4.131822
  Mo     -4.146187     -4.073817      3.887619
  N      -2.261184     -4.807980      4.368354
  C      -1.119629     -5.156690      3.569006
  C      -1.135170     -6.622749      3.051170
  H      -0.190023     -4.993177      4.141937
  H      -1.095021     -4.461512      2.719783
  H      -0.861815     -7.283274      3.890481
  H      -0.322963     -6.706922      2.303095
  H      -4.568947     -8.158627      4.933815
  H      -3.126817     -7.206824      5.280848
  H      -3.883403     -8.530921      2.631606
  H      -2.483989     -8.872294      3.671715
  H      -4.531062     -5.836604      0.162212
  H      -5.001345     -6.612569      1.683989
  H      -2.122255     -6.106891      0.726923
  H      -3.000768     -7.646666      0.571992
  C      -3.572290     -3.659098      1.304408
  C      -3.576999     -3.287872     -0.053069
  C      -3.000685     -2.059451     -0.365989
  C      -2.386839     -1.279029      0.627853
  C      -2.357290     -1.743651      1.951396
  C      -1.431526     -1.187687      2.967892
  O      -0.853994     -1.901968      3.782018
  C      -1.171307      0.327753      2.934761
  O      -1.512908      1.113751      2.103549
  Br     -0.138057      0.917440      4.536521
  N      -2.989680     -2.893779      2.271296
  C      -5.912869     -6.129530      4.187200
  C      -6.960057     -7.054695      4.409532
  C      -8.263073     -6.584624      4.297502
  C      -8.536957     -5.256341      3.956848
  C      -7.469417     -4.373305      3.768137
  C      -7.741295     -2.973527      3.352790
  O      -8.900376     -2.568397      3.186673
  C      -6.559150     -2.131333      3.163482
  O      -5.374198     -2.479246      3.367482
  Br     -6.862400     -0.328862      2.600883
  N      -6.201831     -4.815011      3.931160
  C      -2.447764     -5.023782      5.675193
  C      -1.578793     -5.536572      6.657220
  C      -2.104577     -5.814794      7.916620
  C      -3.454682     -5.581806      8.181713
  C      -4.267763     -4.980587      7.207434
  C      -5.689540     -4.745261      7.565866
  O      -6.259339     -5.441267      8.394800
  C      -6.412400     -3.532149      6.948244
  O      -5.900369     -2.616874      6.380123
  Br     -8.361687     -3.569042      7.301711
  N      -3.762232     -4.697331      5.985819
  H      -4.059868     -3.909940     -0.803991
  H      -3.005052     -1.704166     -1.397427
  H      -1.866907     -0.359770      0.371315
  H      -6.748102     -8.095956      4.645604
  H      -9.092044     -7.275437      4.464146
  H      -9.548961     -4.878156      3.832623
  H      -0.532801     -5.721091      6.414822
  H      -1.462737     -6.230464      8.694514
  H      -3.904872     -5.825803      9.142117
  N      -3.478810     -2.477341      5.033293
  N      -2.802772     -1.896591      5.810305
  H      -1.920703     -2.392314      6.202719
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.284268124651
  N      -4.131470     -4.721668      1.872189
  C      -4.218827     -5.990077      1.200035
  C      -2.869773     -6.753444      1.214689
  N      -2.381370     -7.117055      2.518735
  C      -3.139868     -8.057028      3.299074
  C      -3.868322     -7.421174      4.497881
  N      -4.594316     -6.240488      4.130362
  Mo     -4.143101     -4.070865      3.881376
  N      -2.249848     -4.807731      4.374406
  C      -1.116202     -5.161646      3.567484
  C      -1.136258     -6.626101      3.048204
  H      -0.179701     -5.001554      4.129790
  H      -1.094681     -4.465221      2.719425
  H      -0.859091     -7.290633      3.882728
  H      -0.325736     -6.708463      2.299303
  H      -4.561926     -8.153811      4.944638
  H      -3.129150     -7.191657      5.282580
  H      -3.882699     -8.531158      2.638620
  H      -2.488560     -8.865901      3.683060
  H      -4.516883     -5.840797      0.147308
  H      -5.000593     -6.599718      1.669923
  H      -2.111093     -6.121675      0.727419
  H      -3.002196     -7.651289      0.575886
  C      -3.556124     -3.652559      1.291081
  C      -3.549004     -3.282101     -0.067305
  C      -2.977829     -2.050809     -0.370563
  C      -2.381015     -1.266172      0.628744
  C      -2.359189     -1.733670      1.950149
  C      -1.435850     -1.184079      2.971809
  O      -0.845603     -1.902671      3.767277
  C      -1.200144      0.336467      2.961233
  O      -1.570505      1.127109      2.148198
  Br     -0.152451      0.908903      4.553682
  N      -2.986173     -2.891284      2.263798
  C      -5.920554     -6.127859      4.186782
  C      -6.964067     -7.056802      4.408007
  C      -8.268761     -6.594342      4.298339
  C      -8.547848     -5.268844      3.957426
  C      -7.482246     -4.382297      3.767311
  C      -7.764968     -2.989633      3.341301
  O      -8.925099     -2.592089      3.169535
  C      -6.590811     -2.136782      3.143059
  O      -5.403702     -2.457650      3.349250
  Br     -6.934951     -0.346824      2.547769
  N      -6.212891     -4.814635      3.931224
  C      -2.437938     -5.015037      5.679551
  C      -1.575006     -5.526082      6.672346
  C      -2.106508     -5.801780      7.925421
  C      -3.458775     -5.567317      8.182150
  C      -4.259267     -4.962391      7.202521
  C      -5.684073     -4.728407      7.558846
  O      -6.262910     -5.440420      8.361788
  C      -6.396970     -3.474156      7.003144
  O      -5.873577     -2.514653      6.528713
  Br     -8.341539     -3.525179      7.360279
  N      -3.749530     -4.682227      5.982121
  H      -4.021284     -3.905660     -0.822367
  H      -2.974081     -1.692016     -1.400250
  H      -1.866975     -0.343606      0.376619
  H      -6.746023     -8.096681      4.641697
  H      -9.093293     -7.288919      4.466338
  H      -9.560573     -4.894620      3.834052
  H      -0.528536     -5.712717      6.436538
  H      -1.469514     -6.215894      8.707041
  H      -3.914640     -5.809715      9.139412
  N      -3.508062     -2.454321      5.019117
  N      -2.729210     -2.013895      5.805101
  H      -1.906906     -2.642454      6.094957
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.287977955511
  N      -4.130215     -4.708386      1.871276
  C      -4.223898     -5.975300      1.200113
  C      -2.878476     -6.749469      1.219410
  N      -2.391206     -7.119298      2.521243
  C      -3.153379     -8.053347      3.303912
  C      -3.871993     -7.414436      4.507228
  N      -4.596324     -6.232809      4.140318
  Mo     -4.136480     -4.069724      3.889392
  N      -2.245826     -4.805317      4.383806
  C      -1.117412     -5.167792      3.570861
  C      -1.145149     -6.632038      3.050241
  H      -0.174108     -5.013611      4.123359
  H      -1.096766     -4.471274      2.723047
  H      -0.865330     -7.301625      3.879677
  H      -0.336150     -6.711518      2.299263
  H      -4.558364     -8.149144      4.961029
  H      -3.127259     -7.184294      5.286700
  H      -3.899310     -8.524926      2.645503
  H      -2.506314     -8.865993      3.687734
  H      -4.516994     -5.831071      0.145156
  H      -5.012184     -6.579276      1.666906
  H      -2.113223     -6.125828      0.732394
  H      -3.018737     -7.645826      0.579948
  C      -3.542997     -3.642772      1.296651
  C      -3.524147     -3.269622     -0.063000
  C      -2.959700     -2.038373     -0.363045
  C      -2.375649     -1.251076      0.640787
  C      -2.355888     -1.719955      1.958968
  C      -1.417912     -1.165353      2.964232
  O      -0.789821     -1.883942      3.727029
  C      -1.211446      0.359161      2.961809
  O      -1.635908      1.150202      2.175132
  Br     -0.106722      0.931725      4.507755
  N      -2.980984     -2.885191      2.275110
  C      -5.924213     -6.119635      4.203294
  C      -6.962510     -7.052799      4.424680
  C      -8.270494     -6.596121      4.327424
  C      -8.553648     -5.270426      3.992049
  C      -7.490042     -4.381647      3.795494
  C      -7.781444     -2.995158      3.361416
  O      -8.941749     -2.598092      3.188209
  C      -6.609233     -2.140289      3.150694
  O      -5.420766     -2.442470      3.356982
  Br     -6.981858     -0.360540      2.520376
  N      -6.216533     -4.805906      3.953142
  C      -2.428643     -5.008767      5.692435
  C      -1.568962     -5.519436      6.692747
  C      -2.103099     -5.788373      7.943293
  C      -3.458983     -5.552226      8.194759
  C      -4.249100     -4.953612      7.206200
  C      -5.682880     -4.729123      7.540493
  O      -6.279528     -5.454627      8.315547
  C      -6.396645     -3.480750      6.966385
  O      -5.871862     -2.512752      6.510961
  Br     -8.357702     -3.620961      7.133140
  N      -3.735963     -4.672420      5.988828
  H      -3.988765     -3.894584     -0.821781
  H      -2.951475     -1.677508     -1.392134
  H      -1.866698     -0.324728      0.390710
  H      -6.738116     -8.093037      4.650990
  H      -9.091476     -7.293835      4.499301
  H      -9.567815     -4.897693      3.876179
  H      -0.522134     -5.709532      6.460573
  H      -1.468283     -6.198084      8.728996
  H      -3.918955     -5.792577      9.150417
  N      -3.517091     -2.415728      5.020429
  N      -2.654781     -2.108034      5.791189
  H      -1.908922     -2.846958      5.974993
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.291291913536
  N      -4.129219     -4.708995      1.868562
  C      -4.227144     -5.971706      1.190273
  C      -2.881589     -6.752132      1.213394
  N      -2.399639     -7.130611      2.514067
  C      -3.167294     -8.062854      3.292862
  C      -3.875358     -7.422364      4.502204
  N      -4.593693     -6.236460      4.135371
  Mo     -4.136338     -4.084884      3.884874
  N      -2.261944     -4.807690      4.378523
  C      -1.129486     -5.178291      3.569895
  C      -1.157046     -6.644434      3.051354
  H      -0.185306     -5.026467      4.120989
  H      -1.104908     -4.484399      2.720212
  H      -0.878861     -7.316284      3.879069
  H      -0.344855     -6.718575      2.302896
  H      -4.557515     -8.157815      4.960045
  H      -3.124647     -7.193356      5.276621
  H      -3.917122     -8.527403      2.634554
  H      -2.525471     -8.881053      3.674824
  H      -4.511858     -5.827622      0.133240
  H      -5.020999     -6.573998      1.649812
  H      -2.112350     -6.130770      0.730462
  H      -3.025900     -7.645555      0.570269
  C      -3.526528     -3.647586      1.300846
  C      -3.485886     -3.271901     -0.059711
  C      -2.927427     -2.041534     -0.357395
  C      -2.367310     -1.248438      0.656847
  C      -2.363449     -1.714554      1.973210
  C      -1.429216     -1.143709      2.973976
  O      -0.772694     -1.857303      3.717961
  C      -1.271767      0.384426      2.997794
  O      -1.749937      1.180943      2.246218
  Br     -0.138723      0.957804      4.515449
  N      -2.981349     -2.888838      2.288278
  C      -5.924348     -6.127510      4.198559
  C      -6.954167     -7.068491      4.414754
  C      -8.266548     -6.622244      4.316220
  C      -8.553536     -5.297066      3.980968
  C      -7.494220     -4.401752      3.789194
  C      -7.791055     -3.021312      3.346137
  O      -8.949930     -2.623177      3.163311
  C      -6.616466     -2.168356      3.137434
  O      -5.428645     -2.460360      3.354648
  Br     -6.996899     -0.395452      2.473367
  N      -6.215857     -4.814020      3.951815
  C      -2.437917     -5.015490      5.693597
  C      -1.577670     -5.532857      6.691781
  C      -2.109387     -5.797378      7.942678
  C      -3.465619     -5.550013      8.197332
  C      -4.249802     -4.953209      7.205921
  C      -5.680778     -4.702584      7.538306
  O      -6.293447     -5.415567      8.313278
  C      -6.339047     -3.410311      7.003746
  O      -5.764621     -2.431270      6.635856
  Br     -8.292478     -3.437974      7.237022
  N      -3.740565     -4.674543      5.987504
  H      -3.935381     -3.900747     -0.825074
  H      -2.906880     -1.682074     -1.386863
  H      -1.865551     -0.316528      0.412967
  H      -6.722238     -8.108329      4.635619
  H      -9.083974     -7.324835      4.484748
  H      -9.569308     -4.928960      3.862504
  H      -0.531982     -5.727345      6.457270
  H      -1.474012     -6.204966      8.729163
  H      -3.922976     -5.780464      9.156648
  N      -3.523015     -2.372795      5.007340
  N      -2.618788     -2.114584      5.755265
  H      -1.916704     -2.898953      5.887493
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.294145001493
  N      -4.132368     -4.709401      1.875337
  C      -4.237154     -5.968465      1.188428
  C      -2.892131     -6.754329      1.208864
  N      -2.412690     -7.140541      2.508782
  C      -3.186271     -8.071504      3.284518
  C      -3.879906     -7.426608      4.500305
  N      -4.590066     -6.234324      4.135637
  Mo     -4.135973     -4.097804      3.882586
  N      -2.284885     -4.804162      4.369332
  C      -1.146525     -5.185143      3.568768
  C      -1.173160     -6.654443      3.055463
  H      -0.204521     -5.033312      4.123566
  H      -1.115776     -4.496584      2.714636
  H      -0.898799     -7.325574      3.884920
  H      -0.356682     -6.725885      2.310374
  H      -4.561656     -8.158408      4.964685
  H      -3.119360     -7.200034      5.266491
  H      -3.944204     -8.525435      2.628221
  H      -2.550056     -8.897451      3.661775
  H      -4.517251     -5.820444      0.130796
  H      -5.033989     -6.569656      1.644137
  H      -2.122239     -6.132429      0.727506
  H      -3.041668     -7.645101      0.562202
  C      -3.515413     -3.655650      1.309772
  C      -3.453777     -3.280478     -0.051742
  C      -2.897244     -2.052475     -0.353180
  C      -2.355813     -1.253601      0.670423
  C      -2.367949     -1.715194      1.986239
  C      -1.432145     -1.126317      2.976583
  O      -0.746190     -1.832244      3.704907
  C      -1.308979      0.403615      3.009320
  O      -1.839122      1.197003      2.287692
  Br     -0.130262      0.994795      4.481390
  N      -2.981439     -2.891504      2.303430
  C      -5.922277     -6.127377      4.202464
  C      -6.946075     -7.072541      4.418612
  C      -8.261663     -6.628857      4.324795
  C      -8.548756     -5.302366      3.990883
  C      -7.492243     -4.404657      3.796391
  C      -7.787199     -3.026693      3.347629
  O      -8.944360     -2.623225      3.161324
  C      -6.604134     -2.185360      3.134822
  O      -5.418379     -2.482504      3.361790
  Br     -6.965987     -0.414837      2.443685
  N      -6.210183     -4.812352      3.959222
  C      -2.450757     -5.016094      5.693212
  C      -1.584690     -5.541074      6.679655
  C      -2.108343     -5.802901      7.935848
  C      -3.463905     -5.553153      8.199713
  C      -4.252695     -4.954910      7.213758
  C      -5.686665     -4.711826      7.544435
  O      -6.308294     -5.453944      8.286802
  C      -6.328304     -3.401225      7.046570
  O      -5.737822     -2.404674      6.755338
  Br     -8.290316     -3.453203      7.130805
  N      -3.750627     -4.671719      5.992393
  H      -3.890089     -3.915521     -0.821179
  H      -2.864049     -1.698759     -1.384568
  H      -1.857476     -0.317677      0.431960
  H      -6.710731     -8.113157      4.634055
  H      -9.078733     -7.332268      4.494104
  H      -9.565540     -4.934459      3.874722
  H      -0.541376     -5.739790      6.436086
  H      -1.468503     -6.212168      8.718527
  H      -3.914140     -5.785555      9.162460
  N      -3.506585     -2.322367      4.994167
  N      -2.592706     -2.036874      5.716210
  H      -1.877372     -2.812749      5.859499
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.296104087311
  N      -4.134958     -4.708554      1.873071
  C      -4.239623     -5.964932      1.179889
  C      -2.896224     -6.752989      1.199293
  N      -2.417516     -7.146238      2.498374
  C      -3.193850     -8.079245      3.270565
  C      -3.878184     -7.435825      4.491874
  N      -4.591701     -6.244012      4.133209
  Mo     -4.142834     -4.116972      3.881853
  N      -2.302499     -4.802968      4.368444
  C      -1.161349     -5.186557      3.571769
  C      -1.183561     -6.655307      3.056248
  H      -0.222134     -5.033897      4.131546
  H      -1.126670     -4.498771      2.716704
  H      -0.911330     -7.327904      3.885532
  H      -0.362179     -6.721005      2.315471
  H      -4.554647     -8.167914      4.964335
  H      -3.108497     -7.207189      5.248750
  H      -3.958155     -8.523668      2.614761
  H      -2.560191     -8.911533      3.639673
  H      -4.515602     -5.811526      0.121648
  H      -5.038149     -6.567088      1.631539
  H      -2.125899     -6.129003      0.720434
  H      -3.047183     -7.640971      0.548880
  C      -3.507786     -3.658016      1.316616
  C      -3.423646     -3.279526     -0.043630
  C      -2.873281     -2.047471     -0.339929
  C      -2.354297     -1.245459      0.695384
  C      -2.380769     -1.712568      2.008117
  C      -1.435774     -1.118737      2.987575
  O      -0.720260     -1.819660      3.692016
  C      -1.342591      0.414591      3.030220
  O      -1.937866      1.195213      2.346674
  Br     -0.095256      1.028747      4.433935
  N      -2.989105     -2.889873      2.319577
  C      -5.924447     -6.142662      4.201851
  C      -6.942050     -7.094082      4.415481
  C      -8.260567     -6.654387      4.321462
  C      -8.551972     -5.328357      3.988702
  C      -7.500181     -4.424200      3.797078
  C      -7.796686     -3.047641      3.345012
  O      -8.954682     -2.647158      3.156333
  C      -6.611194     -2.206584      3.134128
  O      -5.427560     -2.500646      3.374638
  Br     -6.965336     -0.438836      2.427460
  N      -6.216047     -4.825581      3.965406
  C      -2.464859     -5.019844      5.695574
  C      -1.597261     -5.553708      6.672620
  C      -2.114950     -5.808063      7.934879
  C      -3.466503     -5.547817      8.208509
  C      -4.257889     -4.949023      7.225011
  C      -5.684058     -4.669788      7.560878
  O      -6.320231     -5.387478      8.313244
  C      -6.285062     -3.342121      7.055103
  O      -5.653313     -2.368758      6.775855
  Br     -8.247951     -3.331239      7.103406
  N      -3.762888     -4.669757      6.000701
  H      -3.840345     -3.920766     -0.819635
  H      -2.825361     -1.694700     -1.371110
  H      -1.860968     -0.302968      0.468143
  H      -6.701772     -8.135085      4.624626
  H      -9.075808     -7.361181      4.487705
  H      -9.570310     -4.964094      3.870738
  H      -0.556552     -5.758993      6.422215
  H      -1.471962     -6.217665      8.715288
  H      -3.908620     -5.770444      9.177837
  N      -3.509703     -2.293844      4.996811
  N      -2.571108     -2.057163      5.691720
  H      -1.864875     -2.854463      5.810268
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.297441861627
  N      -4.137935     -4.708667      1.865731
  C      -4.240606     -5.966165      1.173063
  C      -2.899119     -6.754663      1.192893
  N      -2.418930     -7.147951      2.491868
  C      -3.195941     -8.081209      3.264894
  C      -3.873449     -7.437528      4.489153
  N      -4.594356     -6.249508      4.134173
  Mo     -4.150344     -4.130111      3.875572
  N      -2.313540     -4.793037      4.364169
  C      -1.171843     -5.180596      3.570043
  C      -1.190434     -6.649611      3.056129
  H      -0.235908     -5.024917      4.134225
  H      -1.134349     -4.495662      2.712857
  H      -0.920703     -7.320233      3.887822
  H      -0.365476     -6.714961      2.319734
  H      -4.544430     -8.167970      4.971942
  H      -3.096016     -7.203078      5.236048
  H      -3.966175     -8.517963      2.610967
  H      -2.564085     -8.917747      3.626299
  H      -4.516658     -5.809873      0.115321
  H      -5.038699     -6.567819      1.625963
  H      -2.129069     -6.130739      0.713114
  H      -3.049949     -7.642971      0.543973
  C      -3.507000     -3.659864      1.313405
  C      -3.405588     -3.281924     -0.045091
  C      -2.858966     -2.045380     -0.336368
  C      -2.355914     -1.240473      0.705159
  C      -2.391715     -1.714665      2.016625
  C      -1.430436     -1.134751      2.990518
  O      -0.687267     -1.841329      3.658561
  C      -1.364692      0.400076      3.073054
  O      -2.031399      1.178233      2.457835
  Br     -0.035038      1.007746      4.403313
  N      -2.998419     -2.887585      2.320929
  C      -5.926851     -6.152160      4.204670
  C      -6.942679     -7.104207      4.422983
  C      -8.261178     -6.662868      4.329298
  C      -8.554383     -5.338799      3.993482
  C      -7.504300     -4.433519      3.797780
  C      -7.797991     -3.056224      3.342977
  O      -8.956004     -2.658574      3.152057
  C      -6.611795     -2.216474      3.132095
  O      -5.430517     -2.512147      3.384581
  Br     -6.954386     -0.450971      2.419858
  N      -6.221602     -4.834539      3.970504
  C      -2.474052     -5.007949      5.692666
  C      -1.604481     -5.546305      6.661968
  C      -2.116390     -5.795265      7.929612
  C      -3.463894     -5.533039      8.210075
  C      -4.260416     -4.934046      7.230030
  C      -5.685391     -4.649547      7.563693
  O      -6.330919     -5.367589      8.305449
  C      -6.280095     -3.320329      7.049472
  O      -5.641202     -2.337411      6.829569
  Br     -8.243986     -3.315834      7.051381
  N      -3.771639     -4.655117      6.004593
  H      -3.804621     -3.929330     -0.825066
  H      -2.798621     -1.695007     -1.367327
  H      -1.863902     -0.295719      0.486223
  H      -6.702128     -8.145022      4.631263
  H      -9.076410     -7.368993      4.497760
  H      -9.573029     -4.975666      3.875227
  H      -0.566842     -5.758278      6.405759
  H      -1.470950     -6.207116      8.706555
  H      -3.900342     -5.754397      9.182263
  N      -3.503351     -2.274062      4.997655
  N      -2.547536     -2.067235      5.670062
  H      -1.840308     -2.869290      5.785295
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.298327778521
  N      -4.140595     -4.713183      1.855293
  C      -4.237357     -5.971401      1.161985
  C      -2.896099     -6.757624      1.184598
  N      -2.416410     -7.151243      2.483844
  C      -3.193448     -8.087769      3.254471
  C      -3.869683     -7.448915      4.481345
  N      -4.599837     -6.265725      4.130094
  Mo     -4.163791     -4.151010      3.867572
  N      -2.325469     -4.789384      4.361043
  C      -1.181770     -5.177201      3.569695
  C      -1.194551     -6.645572      3.055407
  H      -0.250142     -5.018417      4.139485
  H      -1.141378     -4.493027      2.712410
  H      -0.928314     -7.314819      3.889217
  H      -0.365331     -6.710312      2.324493
  H      -4.535813     -8.180059      4.969349
  H      -3.089072     -7.208665      5.222579
  H      -3.966534     -8.516992      2.599256
  H      -2.562690     -8.927661      3.607666
  H      -4.513306     -5.811220      0.105026
  H      -5.034580     -6.574117      1.614772
  H      -2.125679     -6.132924      0.706389
  H      -3.043089     -7.646205      0.536569
  C      -3.508999     -3.661698      1.309051
  C      -3.390199     -3.280884     -0.046150
  C      -2.847259     -2.038562     -0.327503
  C      -2.362886     -1.231699      0.719191
  C      -2.408369     -1.716248      2.028630
  C      -1.444297     -1.143393      3.006312
  O      -0.685727     -1.848650      3.655904
  C      -1.399388      0.391906      3.104815
  O      -2.115247      1.157076      2.532119
  Br      0.002273      1.012178      4.354888
  N      -3.012160     -2.887371      2.321931
  C      -5.932574     -6.174080      4.196958
  C      -6.948737     -7.125377      4.416836
  C      -8.265917     -6.682115      4.314958
  C      -8.559725     -5.360670      3.973638
  C      -7.509479     -4.454752      3.781349
  C      -7.797518     -3.074430      3.327477
  O      -8.954760     -2.679461      3.129489
  C      -6.612368     -2.232375      3.130830
  O      -5.433526     -2.532231      3.397742
  Br     -6.941957     -0.465085      2.428778
  N      -6.230576     -4.857368      3.963994
  C      -2.487913     -5.004722      5.688204
  C      -1.617315     -5.549388      6.650692
  C      -2.124027     -5.797339      7.921780
  C      -3.465101     -5.526151      8.210390
  C      -4.265667     -4.921802      7.235739
  C      -5.679571     -4.607022      7.582438
  O      -6.325163     -5.292417      8.352666
  C      -6.235429     -3.247377      7.099418
  O      -5.560470     -2.292677      6.863782
  Br     -8.199310     -3.190668      7.070883
  N      -3.785011     -4.648629      6.006738
  H      -3.770310     -3.931461     -0.832299
  H      -2.775865     -1.687842     -1.357313
  H      -1.876152     -0.282118      0.510803
  H      -6.709991     -8.165817      4.627244
  H      -9.081953     -7.387296      4.482139
  H      -9.577975     -4.998943      3.850199
  H      -0.582658     -5.768023      6.389817
  H      -1.476804     -6.214076      8.694186
  H      -3.895427     -5.740163      9.186814
  N      -3.505683     -2.275861      5.011101
  N      -2.541147     -2.077856      5.670334
  H      -1.823362     -2.869549      5.788801
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.299254395672
  N      -4.142779     -4.713215      1.849121
  C      -4.238189     -5.972097      1.156146
  C      -2.898166     -6.759702      1.181254
  N      -2.418823     -7.154955      2.480641
  C      -3.197379     -8.092499      3.249560
  C      -3.867914     -7.458045      4.481280
  N      -4.603931     -6.277116      4.135140
  Mo     -4.170995     -4.166631      3.865448
  N      -2.326404     -4.786368      4.362077
  C      -1.184556     -5.179648      3.569677
  C      -1.199304     -6.647816      3.055784
  H      -0.253018     -5.022372      4.140023
  H      -1.141717     -4.495700      2.712492
  H      -0.936926     -7.317035      3.891046
  H      -0.367363     -6.715702      2.328188
  H      -4.529839     -8.190415      4.973274
  H      -3.083939     -7.215014      5.217884
  H      -3.975120     -8.512082      2.593541
  H      -2.570085     -8.938335      3.594090
  H      -4.515453     -5.810468      0.099686
  H      -5.035852     -6.573385      1.610269
  H      -2.125132     -6.137694      0.703496
  H      -3.044870     -7.648771      0.534029
  C      -3.510517     -3.659004      1.306448
  C      -3.378655     -3.274894     -0.046398
  C      -2.836204     -2.030057     -0.320192
  C      -2.363188     -1.221987      0.727482
  C      -2.413841     -1.713841      2.035248
  C      -1.448468     -1.139262      3.013056
  O      -0.680797     -1.838560      3.656065
  C      -1.414102      0.397319      3.100323
  O      -2.180045      1.144228      2.570451
  Br      0.040333      1.042391      4.276057
  N      -3.019520     -2.884424      2.322243
  C      -5.937390     -6.187485      4.199279
  C      -6.956920     -7.134159      4.423297
  C      -8.272161     -6.685887      4.314811
  C      -8.563481     -5.365875      3.967021
  C      -7.509459     -4.463404      3.775717
  C      -7.789522     -3.079905      3.322894
  O      -8.945693     -2.684037      3.117273
  C      -6.604359     -2.236907      3.143469
  O      -5.427276     -2.542851      3.422380
  Br     -6.922498     -0.464126      2.461172
  N      -6.234936     -4.871752      3.965534
  C      -2.490156     -4.999159      5.688402
  C      -1.619736     -5.549904      6.648379
  C      -2.122541     -5.795698      7.921717
  C      -3.459771     -5.516900      8.215373
  C      -4.261490     -4.909698      7.242805
  C      -5.670878     -4.583365      7.593895
  O      -6.329657     -5.266262      8.355556
  C      -6.232124     -3.235287      7.079068
  O      -5.567173     -2.263716      6.888289
  Br     -8.195770     -3.208854      7.009126
  N      -3.785731     -4.638088      6.011761
  H      -3.746039     -3.926090     -0.838077
  H      -2.758508     -1.679241     -1.349876
  H      -1.881031     -0.268056      0.525510
  H      -6.722685     -8.174890      4.638297
  H      -9.090764     -7.388060      4.483689
  H      -9.580807     -5.002640      3.840043
  H      -0.588077     -5.778981      6.384017
  H      -1.474564     -6.218060      8.690618
  H      -3.888293     -5.726406      9.193740
  N      -3.500570     -2.279100      5.032191
  N      -2.527152     -2.090664      5.679757
  H      -1.806667     -2.877263      5.786301
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.299924670091
  N      -4.146295     -4.711071      1.843431
  C      -4.240730     -5.970452      1.151642
  C      -2.900769     -6.758667      1.181603
  N      -2.424118     -7.154591      2.481867
  C      -3.203711     -8.093007      3.248645
  C      -3.867107     -7.463450      4.486501
  N      -4.606367     -6.283038      4.144981
  Mo     -4.177155     -4.177406      3.863280
  N      -2.323350     -4.780136      4.362748
  C      -1.184596     -5.180327      3.568606
  C      -1.204526     -6.649154      3.057871
  H      -0.250256     -5.026469      4.135476
  H      -1.140964     -4.496889      2.710808
  H      -0.945273     -7.317908      3.894425
  H      -0.370977     -6.721399      2.332355
  H      -4.524416     -8.199249      4.979500
  H      -3.081087     -7.219510      5.220569
  H      -3.985504     -8.504242      2.592322
  H      -2.579949     -8.944500      3.585987
  H      -4.517598     -5.812073      0.094617
  H      -5.039257     -6.570209      1.606555
  H      -2.124498     -6.140179      0.704720
  H      -3.047318     -7.648492      0.535269
  C      -3.515063     -3.654699      1.301523
  C      -3.373735     -3.269072     -0.050330
  C      -2.828911     -2.025698     -0.320287
  C      -2.360117     -1.217208      0.726696
  C      -2.416101     -1.710307      2.033964
  C      -1.448019     -1.136194      3.010430
  O      -0.686017     -1.834704      3.659768
  C      -1.433966      0.399393      3.110375
  O      -2.236474      1.137084      2.622512
  Br      0.078127      1.057552      4.199839
  N      -3.026519     -2.880712      2.318109
  C      -5.941513     -6.195778      4.204024
  C      -6.963753     -7.137633      4.432255
  C      -8.277795     -6.687256      4.312889
  C      -8.566272     -5.369278      3.953850
  C      -7.508179     -4.470358      3.764435
  C      -7.780791     -3.085979      3.309962
  O      -8.934321     -2.690675      3.083914
  C      -6.595618     -2.241087      3.155337
  O      -5.420066     -2.550501      3.447238
  Br     -6.905832     -0.460833      2.496031
  N      -6.237286     -4.882236      3.963792
  C      -2.487540     -4.990093      5.689216
  C      -1.617895     -5.545974      6.649686
  C      -2.118238     -5.791739      7.922880
  C      -3.455240     -5.509434      8.217851
  C      -4.254650     -4.900949      7.244981
  C      -5.664961     -4.579360      7.593942
  O      -6.324216     -5.258559      8.359236
  C      -6.227542     -3.229994      7.082851
  O      -5.574800     -2.241232      6.944196
  Br     -8.187042     -3.233977      6.946641
  N      -3.780911     -4.625097      6.013912
  H      -3.733293     -3.919649     -0.846205
  H      -2.745683     -1.677145     -1.350574
  H      -1.877301     -0.263386      0.526374
  H      -6.733397     -8.177322      4.656721
  H      -9.098226     -7.386822      4.483911
  H      -9.582517     -5.005734      3.820404
  H      -0.589212     -5.785672      6.382831
  H      -1.470708     -6.220212      8.688732
  H      -3.886163     -5.719251      9.195042
  N      -3.499158     -2.276434      5.050222
  N      -2.515208     -2.097179      5.686110
  H      -1.808697     -2.892117      5.779288
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.300315431707
  N      -4.151794     -4.709931      1.840853
  C      -4.244441     -5.968810      1.148311
  C      -2.903149     -6.755643      1.182978
  N      -2.431105     -7.152232      2.484749
  C      -3.210101     -8.094258      3.247283
  C      -3.867379     -7.472313      4.492398
  N      -4.608164     -6.290886      4.156806
  Mo     -4.185280     -4.189528      3.863675
  N      -2.319787     -4.777496      4.364747
  C      -1.183935     -5.182007      3.568694
  C      -1.209615     -6.651214      3.060524
  H      -0.245855     -5.032656      4.130989
  H      -1.140695     -4.497968      2.710923
  H      -0.952936     -7.319890      3.897824
  H      -0.375086     -6.727363      2.336094
  H      -4.520987     -8.213765      4.981928
  H      -3.080931     -7.230134      5.226614
  H      -3.995103     -8.498336      2.590550
  H      -2.588435     -8.950716      3.577293
  H      -4.519348     -5.814550      0.090188
  H      -5.043477     -6.569019      1.602194
  H      -2.124486     -6.138537      0.708525
  H      -3.048174     -7.645532      0.535846
  C      -3.523023     -3.651105      1.299529
  C      -3.374763     -3.263597     -0.051938
  C      -2.826802     -2.022674     -0.319625
  C      -2.361017     -1.214227      0.728161
  C      -2.424052     -1.705881      2.035182
  C      -1.465863     -1.124522      3.016712
  O      -0.705271     -1.817089      3.673989
  C      -1.437591      0.411373      3.085690
  O      -2.276647      1.144133      2.653810
  Br      0.088175      1.071878      4.150125
  N      -3.036631     -2.877609      2.316739
  C      -5.945540     -6.207482      4.206492
  C      -6.969923     -7.145506      4.435734
  C      -8.283158     -6.695605      4.298882
  C      -8.568305     -5.380296      3.924803
  C      -7.506759     -4.483374      3.742160
  C      -7.771051     -3.099180      3.284464
  O      -8.920327     -2.704655      3.031229
  C      -6.586108     -2.250406      3.168098
  O      -5.412608     -2.563059      3.475516
  Br     -6.887124     -0.458711      2.541062
  N      -6.239316     -4.896399      3.956253
  C      -2.484946     -4.988460      5.691304
  C      -1.616943     -5.551491      6.651666
  C      -2.115753     -5.799988      7.923467
  C      -3.452640     -5.510599      8.220616
  C      -4.247841     -4.897118      7.248673
  C      -5.652863     -4.561763      7.604255
  O      -6.316831     -5.229354      8.376644
  C      -6.201173     -3.204625      7.101964
  O      -5.545489     -2.214204      6.990538
  Br     -8.156539     -3.201208      6.921618
  N      -3.775551     -4.618670      6.016619
  H      -3.729710     -3.912244     -0.851762
  H      -2.739220     -1.676195     -1.350473
  H      -1.877696     -0.260490      0.528807
  H      -6.743073     -8.183263      4.672897
  H      -9.105086     -7.393618      4.469141
  H      -9.583363     -5.018243      3.779481
  H      -0.591247     -5.801091      6.381841
  H      -1.469015     -6.235160      8.686208
  H      -3.885578     -5.717608      9.197413
  N      -3.500967     -2.278635      5.073110
  N      -2.512579     -2.094389      5.699799
  H      -1.808568     -2.890729      5.771474
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.300529524811
  N      -4.158940     -4.705357      1.845566
  C      -4.248669     -5.962340      1.149216
  C      -2.905078     -6.745921      1.186701
  N      -2.438502     -7.143608      2.490167
  C      -3.214823     -8.092785      3.246002
  C      -3.868127     -7.481519      4.498915
  N      -4.609808     -6.298164      4.171875
  Mo     -4.195624     -4.200186      3.871471
  N      -2.318162     -4.775418      4.373002
  C      -1.184312     -5.180120      3.574942
  C      -1.214308     -6.648688      3.066091
  H      -0.242934     -5.035398      4.133493
  H      -1.142132     -4.493973      2.718359
  H      -0.959637     -7.318558      3.903006
  H      -0.379104     -6.726721      2.342028
  H      -4.519051     -8.230086      4.981459
  H      -3.081937     -7.243649      5.234846
  H      -4.002202     -8.490984      2.588628
  H      -2.593041     -8.953064      3.567713
  H      -4.520412     -5.810256      0.089909
  H      -5.047559     -6.565604      1.599829
  H      -2.125738     -6.126687      0.716312
  H      -3.046827     -7.634653      0.536495
  C      -3.533401     -3.643915      1.306602
  C      -3.380636     -3.252951     -0.044520
  C      -2.831189     -2.013521     -0.310794
  C      -2.368358     -1.206326      0.740163
  C      -2.435549     -1.698158      2.045886
  C      -1.488396     -1.107123      3.030517
  O      -0.741694     -1.792322      3.711510
  C      -1.438316      0.428741      3.061517
  O      -2.253630      1.164558      2.590020
  Br      0.174699      1.098398      3.978837
  N      -3.048904     -2.871095      2.325457
  C      -5.949341     -6.220595      4.208274
  C      -6.974290     -7.157824      4.433156
  C      -8.287232     -6.711216      4.275410
  C      -8.569856     -5.398547      3.887577
  C      -7.507108     -4.500427      3.716407
  C      -7.763966     -3.116497      3.256486
  O      -8.907768     -2.724019      2.973157
  C      -6.580286     -2.262202      3.185375
  O      -5.409583     -2.576766      3.509956
  Br     -6.872417     -0.457542      2.594158
  N      -6.242356     -4.911283      3.948237
  C      -2.484828     -4.992546      5.699255
  C      -1.618956     -5.564612      6.657366
  C      -2.117670     -5.820167      7.926788
  C      -3.454671     -5.525044      8.226519
  C      -4.245730     -4.903831      7.257238
  C      -5.643236     -4.547763      7.622405
  O      -6.317516     -5.207477      8.393335
  C      -6.175643     -3.186142      7.121081
  O      -5.514806     -2.196734      7.034764
  Br     -8.127045     -3.167801      6.901259
  N      -3.773345     -4.619918      6.025197
  H      -3.733961     -3.898719     -0.847820
  H      -2.741481     -1.667017     -1.341542
  H      -1.885516     -0.251578      0.542427
  H      -6.749420     -8.193287      4.682604
  H      -9.109791     -7.409732      4.440868
  H      -9.583965     -5.039971      3.727274
  H      -0.595478     -5.820470      6.384149
  H      -1.471770     -6.262188      8.686434
  H      -3.888822     -5.731030      9.202984
  N      -3.508206     -2.280835      5.105876
  N      -2.518617     -2.089495      5.725096
  H      -1.809659     -2.885196      5.775381
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.300817826652
  N      -4.161577     -4.703910      1.847238
  C      -4.253036     -5.961705      1.152459
  C      -2.909831     -6.745471      1.189015
  N      -2.442633     -7.139115      2.493257
  C      -3.216070     -8.089040      3.250783
  C      -3.867863     -7.477104      4.504388
  N      -4.609078     -6.293323      4.179128
  Mo     -4.195654     -4.197149      3.872949
  N      -2.316278     -4.771503      4.372784
  C      -1.184149     -5.177006      3.573339
  C      -1.215991     -6.645969      3.065602
  H      -0.241848     -5.032058      4.130247
  H      -1.143173     -4.492318      2.715599
  H      -0.960506     -7.315044      3.902905
  H      -0.382550     -6.725894      2.339809
  H      -4.518887     -8.225200      4.987505
  H      -3.079990     -7.240371      5.238733
  H      -4.004881     -8.488613      2.595950
  H      -2.592617     -8.948369      3.571517
  H      -4.525134     -5.810638      0.093095
  H      -5.051521     -6.564582      1.604271
  H      -2.131910     -6.125795      0.716795
  H      -3.051922     -7.635080      0.540259
  C      -3.536207     -3.644746      1.306456
  C      -3.386361     -3.256935     -0.045897
  C      -2.837903     -2.017819     -0.317129
  C      -2.371594     -1.209794      0.732766
  C      -2.434273     -1.700087      2.039245
  C      -1.475081     -1.115337      3.015177
  O      -0.737313     -1.804933      3.701627
  C      -1.436052      0.420873      3.072489
  O      -2.268080      1.157295      2.633111
  Br      0.154349      1.088185      4.031358
  N      -3.049113     -2.869963      2.323435
  C      -5.948425     -6.217169      4.210761
  C      -6.972164     -7.155990      4.433924
  C      -8.285342     -6.711885      4.271100
  C      -8.568339     -5.400521      3.880550
  C      -7.507306     -4.500454      3.710698
  C      -7.764375     -3.117329      3.248961
  O      -8.906587     -2.727621      2.957604
  C      -6.580582     -2.261931      3.182772
  O      -5.410860     -2.574323      3.511031
  Br     -6.871104     -0.456673      2.589404
  N      -6.242023     -4.907938      3.946683
  C      -2.481418     -4.989450      5.699492
  C      -1.615371     -5.562451      6.655730
  C      -2.114119     -5.819261      7.925314
  C      -3.451032     -5.525891      8.225612
  C      -4.242487     -4.904102      7.257050
  C      -5.641359     -4.549225      7.618762
  O      -6.314401     -5.207221      8.391330
  C      -6.168189     -3.183471      7.123580
  O      -5.502923     -2.196158      7.049215
  Br     -8.115841     -3.162359      6.867242
  N      -3.769512     -4.617123      6.026535
  H      -3.743282     -3.904389     -0.846160
  H      -2.750059     -1.672889     -1.348279
  H      -1.885546     -0.257492      0.531393
  H      -6.746208     -8.190191      4.687190
  H      -9.107305     -7.411264      4.435400
  H      -9.582537     -5.043775      3.716466
  H      -0.591865     -5.816684      6.381355
  H      -1.468098     -6.261303      8.684798
  H      -3.884424     -5.734544      9.201874
  N      -3.507529     -2.270056      5.106062
  N      -2.512322     -2.090889      5.720308
  H      -1.808981     -2.895386      5.774334
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.300995080685
  N      -4.165227     -4.701163      1.853661
  C      -4.259089     -5.959216      1.159469
  C      -2.915935     -6.742747      1.194656
  N      -2.448866     -7.130951      2.500125
  C      -3.217729     -8.083944      3.257920
  C      -3.868357     -7.473313      4.513246
  N      -4.608574     -6.288322      4.191710
  Mo     -4.197460     -4.194246      3.878994
  N      -2.314506     -4.767061      4.376445
  C      -1.184290     -5.172540      3.575017
  C      -1.218411     -6.641755      3.067612
  H      -0.241053     -5.027312      4.130157
  H      -1.144888     -4.489140      2.716304
  H      -0.962316     -7.310399      3.905053
  H      -0.387526     -6.724297      2.339396
  H      -4.520286     -8.221196      4.995276
  H      -3.078819     -7.239535      5.246507
  H      -4.008063     -8.484640      2.605578
  H      -2.591662     -8.942102      3.576054
  H      -4.531786     -5.807876      0.100350
  H      -5.057067     -6.561990      1.612192
  H      -2.140018     -6.121625      0.720999
  H      -3.057323     -7.633256      0.547260
  C      -3.539837     -3.643489      1.311964
  C      -3.393791     -3.259056     -0.041710
  C      -2.847251     -2.019525     -0.317881
  C      -2.379083     -1.210012      0.731397
  C      -2.439321     -1.698179      2.039027
  C      -1.478649     -1.113964      3.012590
  O      -0.735566     -1.802135      3.694821
  C      -1.422875      0.422901      3.059281
  O      -2.257153      1.164039      2.633775
  Br      0.174413      1.080733      4.014637
  N      -3.052022     -2.866276      2.327255
  C      -5.947804     -6.215151      4.212146
  C      -6.970241     -7.156584      4.429553
  C      -8.283392     -6.715957      4.257780
  C      -8.566478     -5.406065      3.864356
  C      -7.507542     -4.503151      3.699590
  C      -7.763931     -3.120167      3.237034
  O      -8.903396     -2.733012      2.934535
  C      -6.580376     -2.262958      3.182670
  O      -5.412459     -2.573209      3.517850
  Br     -6.867952     -0.455502      2.591296
  N      -6.242114     -4.906016      3.943420
  C      -2.478021     -4.987847      5.703191
  C      -1.612313     -5.563364      6.657154
  C      -2.112664     -5.824896      7.925742
  C      -3.449876     -5.535146      8.225739
  C      -4.240624     -4.909524      7.258978
  C      -5.642607     -4.559191      7.613538
  O      -6.316132     -5.218762      8.383561
  C      -6.161384     -3.186625      7.130740
  O      -5.494167     -2.198437      7.093148
  Br     -8.103509     -3.160346      6.831603
  N      -3.765573     -4.616248      6.031818
  H      -3.754001     -3.908771     -0.838550
  H      -2.761844     -1.675495     -1.349220
  H      -1.892637     -0.258688      0.526751
  H      -6.743214     -8.189209      4.687652
  H      -9.104716     -7.416907      4.417891
  H      -9.580466     -5.051872      3.693221
  H      -0.588369     -5.814468      6.381992
  H      -1.467616     -6.269319      8.684584
  H      -3.883580     -5.750598      9.200397
  N      -3.504863     -2.258655      5.113617
  N      -2.503933     -2.092185      5.720939
  H      -1.798458     -2.898008      5.764507
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.301175974802
  N      -4.171879     -4.699440      1.865080
  C      -4.269678     -5.956954      1.170144
  C      -2.925861     -6.739332      1.202503
  N      -2.459494     -7.119863      2.509933
  C      -3.220912     -8.079587      3.266144
  C      -3.869148     -7.473774      4.525936
  N      -4.607712     -6.286324      4.211620
  Mo     -4.201806     -4.194907      3.889691
  N      -2.310881     -4.764630      4.382200
  C      -1.183729     -5.169139      3.576794
  C      -1.222206     -6.638484      3.069333
  H      -0.238569     -5.024272      4.128732
  H      -1.147133     -4.486562      2.717313
  H      -0.965347     -7.306965      3.906618
  H      -0.395637     -6.725396      2.336923
  H      -4.522608     -8.222344      5.004565
  H      -3.077604     -7.245495      5.258479
  H      -4.013694     -8.480321      2.616749
  H      -2.590934     -8.936864      3.578341
  H      -4.544517     -5.804208      0.111887
  H      -5.066476     -6.560045      1.624379
  H      -2.152987     -6.115623      0.727264
  H      -3.065514     -7.631073      0.556598
  C      -3.547948     -3.642061      1.322080
  C      -3.409684     -3.261123     -0.033468
  C      -2.865648     -2.021749     -0.317039
  C      -2.392952     -1.210272      0.729385
  C      -2.447832     -1.694875      2.038814
  C      -1.486259     -1.106844      3.007298
  O      -0.750243     -1.789894      3.702453
  C      -1.420785      0.430922      3.044377
  O      -2.255695      1.174323      2.625325
  Br      0.181459      1.085981      3.995322
  N      -3.057980     -2.861711      2.334228
  C      -5.947100     -6.218853      4.209599
  C      -6.968637     -7.163753      4.415033
  C      -8.280924     -6.728089      4.224550
  C      -8.562613     -5.420131      3.825189
  C      -7.505665     -4.513312      3.673612
  C      -7.758382     -3.129416      3.211016
  O      -8.892690     -2.744370      2.889351
  C      -6.576225     -2.268634      3.184879
  O      -5.411688     -2.577848      3.533797
  Br     -6.857444     -0.455460      2.605916
  N      -6.241641     -4.910359      3.933700
  C      -2.472176     -4.993073      5.708089
  C      -1.607825     -5.576326      6.657639
  C      -2.109890     -5.844514      7.924920
  C      -3.445106     -5.550780      8.228253
  C      -4.233267     -4.913717      7.266576
  C      -5.629879     -4.543682      7.622409
  O      -6.318323     -5.199003      8.382660
  C      -6.124910     -3.163546      7.140950
  O      -5.445860     -2.182498      7.138008
  Br     -8.058023     -3.112277      6.788209
  N      -3.757100     -4.617919      6.041399
  H      -3.775902     -3.913244     -0.825495
  H      -2.785844     -1.678972     -1.348967
  H      -1.906804     -0.260131      0.518944
  H      -6.741484     -8.194189      4.681129
  H      -9.101943     -7.431380      4.375140
  H      -9.575416     -5.069595      3.639623
  H      -0.584508     -5.826838      6.380021
  H      -1.466712     -6.295568      8.681391
  H      -3.877143     -5.769154      9.202990
  N      -3.503292     -2.250449      5.135230
  N      -2.499171     -2.086234      5.735342
  H      -1.795156     -2.893708      5.791250
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.301292333259
  N      -4.176008     -4.698227      1.878610
  C      -4.278535     -5.954554      1.182027
  C      -2.934678     -6.737279      1.212170
  N      -2.470500     -7.111780      2.521659
  C      -3.226894     -8.077795      3.274560
  C      -3.872389     -7.476885      4.538929
  N      -4.608043     -6.285940      4.231795
  Mo     -4.204745     -4.196972      3.902658
  N      -2.306768     -4.765139      4.390883
  C      -1.182623     -5.170224      3.581650
  C      -1.226509     -6.639653      3.074172
  H      -0.235469     -5.026387      4.130601
  H      -1.147916     -4.488114      2.721621
  H      -0.970025     -7.308765      3.911071
  H      -0.403737     -6.731341      2.338103
  H      -4.527919     -8.225633      5.014372
  H      -3.079106     -7.254620      5.271205
  H      -4.021776     -8.476378      2.626334
  H      -2.594908     -8.935771      3.580770
  H      -4.556123     -5.799577      0.124864
  H      -5.074988     -6.556951      1.637713
  H      -2.163191     -6.112365      0.736211
  H      -3.073059     -7.630145      0.567419
  C      -3.553204     -3.640058      1.334914
  C      -3.423109     -3.262453     -0.022717
  C      -2.881659     -2.023962     -0.313261
  C      -2.405561     -1.209173      0.728610
  C      -2.455137     -1.689077      2.040041
  C      -1.497248     -1.089098      3.003601
  O      -0.764848     -1.760801      3.712832
  C      -1.432873      0.450266      3.024269
  O      -2.268013      1.189011      2.597835
  Br      0.178329      1.116818      3.952590
  N      -3.061518     -2.856971      2.343712
  C      -5.947479     -6.223225      4.203756
  C      -6.969398     -7.170877      4.393957
  C      -8.280060     -6.738407      4.185161
  C      -8.559026     -5.430650      3.783231
  C      -7.502403     -4.521245      3.648138
  C      -7.750395     -3.135080      3.188577
  O      -8.879289     -2.749953      2.848925
  C      -6.569484     -2.272152      3.188855
  O      -5.408605     -2.581409      3.551773
  Br     -6.844815     -0.454558      2.619850
  N      -6.240833     -4.915011      3.924006
  C      -2.465854     -5.000099      5.715686
  C      -1.603699     -5.592105      6.662470
  C      -2.108007     -5.866341      7.927848
  C      -3.441517     -5.567899      8.233881
  C      -4.225815     -4.919520      7.276515
  C      -5.618195     -4.533541      7.631838
  O      -6.321393     -5.185951      8.381304
  C      -6.088850     -3.142564      7.160035
  O      -5.401145     -2.167971      7.201578
  Br     -8.008546     -3.066745      6.746729
  N      -3.747855     -4.620618      6.053352
  H      -3.794015     -3.917619     -0.810076
  H      -2.807921     -1.682789     -1.346233
  H      -1.922596     -0.258728      0.512161
  H      -6.743353     -8.200473      4.664363
  H      -9.101532     -7.443706      4.323839
  H      -9.569928     -5.081803      3.584008
  H      -0.581017     -5.843906      6.383537
  H      -1.467359     -6.325299      8.681824
  H      -3.872912     -5.789137      9.208342
  N      -3.497124     -2.244705      5.160476
  N      -2.488092     -2.092073      5.754018
  H      -1.767376     -2.883773      5.762811
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.301400374938
  N      -4.176987     -4.697962      1.890728
  C      -4.284025     -5.952915      1.192240
  C      -2.941032     -6.736968      1.220169
  N      -2.478813     -7.107728      2.531223
  C      -3.233149     -8.077827      3.281051
  C      -3.875832     -7.480281      4.548916
  N      -4.608965     -6.286231      4.247604
  Mo     -4.205142     -4.198505      3.913972
  N      -2.302158     -4.766665      4.397982
  C      -1.180910     -5.173685      3.585201
  C      -1.229686     -6.643210      3.078510
  H      -0.232067     -5.030414      4.131600
  H      -1.147790     -4.491932      2.724660
  H      -0.973774     -7.313033      3.915028
  H      -0.409853     -6.739060      2.339689
  H      -4.532847     -8.228403      5.023439
  H      -3.081012     -7.262132      5.280543
  H      -4.029425     -8.473188      2.632525
  H      -2.601071     -8.937444      3.582661
  H      -4.565548     -5.795248      0.136562
  H      -5.080402     -6.553954      1.649811
  H      -2.169529     -6.112521      0.743571
  H      -3.079134     -7.630816      0.576554
  C      -3.556027     -3.637890      1.346121
  C      -3.434764     -3.263663     -0.013515
  C      -2.895870     -2.025706     -0.308714
  C      -2.417507     -1.206972      0.728331
  C      -2.462458     -1.682648      2.041539
  C      -1.512841     -1.069280      3.004529
  O      -0.775598     -1.729217      3.718972
  C      -1.447514      0.471261      2.998863
  O      -2.278132      1.203569      2.552896
  Br      0.177440      1.150442      3.893284
  N      -3.062957     -2.853017      2.351455
  C      -5.947972     -6.226740      4.195393
  C      -6.971237     -7.176116      4.370155
  C      -8.279937     -6.744322      4.148231
  C      -8.556067     -5.434862      3.748818
  C      -7.498241     -4.524652      3.629605
  C      -7.742168     -3.135516      3.175552
  O      -8.867644     -2.748710      2.825866
  C      -6.562088     -2.271940      3.192119
  O      -5.404115     -2.582329      3.565386
  Br     -6.832880     -0.453145      2.626703
  N      -6.239606     -4.918641      3.916572
  C      -2.458309     -5.005763      5.721564
  C      -1.597632     -5.604524      6.666797
  C      -2.102680     -5.881512      7.931323
  C      -3.434761     -5.579256      8.240198
  C      -4.216256     -4.923594      7.285544
  C      -5.606810     -4.529372      7.636958
  O      -6.321614     -5.179727      8.377496
  C      -6.058668     -3.129323      7.174018
  O      -5.367941     -2.158942      7.256086
  Br     -7.963891     -3.037399      6.706062
  N      -3.737458     -4.622117      6.064015
  H      -3.808585     -3.922022     -0.796819
  H      -2.827908     -1.685896     -1.342792
  H      -1.940034     -0.254661      0.507553
  H      -6.746878     -8.206450      4.639491
  H      -9.102297     -7.450908      4.275257
  H      -9.564925     -5.085348      3.540557
  H      -0.575735     -5.858989      6.387161
  H      -1.463624     -6.346992      8.682760
  H      -3.865615     -5.802389      9.214550
  N      -3.490088     -2.241521      5.180473
  N      -2.476927     -2.095744      5.768162
  H      -1.780665     -2.903262      5.809537
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.301479683470
  N      -4.173585     -4.700035      1.893362
  C      -4.281702     -5.954376      1.193666
  C      -2.940013     -6.739862      1.221013
  N      -2.478796     -7.112482      2.532186
  C      -3.236357     -8.081139      3.281123
  C      -3.878062     -7.482474      4.548635
  N      -4.610257     -6.287412      4.247743
  Mo     -4.202695     -4.199508      3.915596
  N      -2.301808     -4.769581      4.398502
  C      -1.180621     -5.178691      3.585993
  C      -1.230185     -6.648445      3.080892
  H      -0.232053     -5.035153      4.132838
  H      -1.147012     -4.497435      2.724992
  H      -0.975565     -7.318135      3.917898
  H      -0.409594     -6.745230      2.342967
  H      -4.535381     -8.229332      5.024947
  H      -3.082852     -7.263944      5.279721
  H      -4.032595     -8.473945      2.631063
  H      -2.606717     -8.942564      3.582880
  H      -4.564789     -5.795304      0.138662
  H      -5.078428     -6.554704      1.651614
  H      -2.167021     -6.116946      0.744834
  H      -3.079080     -7.633521      0.577313
  C      -3.554358     -3.639151      1.347647
  C      -3.436005     -3.266532     -0.012793
  C      -2.897945     -2.028803     -0.308991
  C      -2.419548     -1.207870      0.725899
  C      -2.462805     -1.681703      2.039842
  C      -1.514234     -1.063726      3.002010
  O      -0.773658     -1.720536      3.715429
  C      -1.464302      0.477593      2.999946
  O      -2.302249      1.202624      2.555611
  Br      0.150032      1.169157      3.903207
  N      -3.060218     -2.853588      2.351381
  C      -5.948844     -6.227042      4.190556
  C      -6.973861     -7.175693      4.360107
  C      -8.281623     -6.741210      4.138300
  C      -8.556068     -5.429596      3.743641
  C      -7.496091     -4.521127      3.628136
  C      -7.738087     -3.130838      3.176274
  O      -8.864431     -2.741548      2.831074
  C      -6.557210     -2.268620      3.190921
  O      -5.399932     -2.581185      3.565396
  Br     -6.825332     -0.451433      2.622470
  N      -6.238974     -4.918620      3.915609
  C      -2.456632     -5.007101      5.722219
  C      -1.595617     -5.606329      6.667309
  C      -2.099107     -5.881364      7.932696
  C      -3.430506     -5.577294      8.243343
  C      -4.212674     -4.922485      7.288778
  C      -5.602832     -4.528182      7.640635
  O      -6.318349     -5.178344      8.380797
  C      -6.054544     -3.127492      7.177929
  O      -5.363130     -2.157299      7.257756
  Br     -7.959864     -3.035459      6.713111
  N      -3.735062     -4.622094      6.066309
  H      -3.809427     -3.926342     -0.794974
  H      -2.831018     -1.690537     -1.343786
  H      -1.944076     -0.254880      0.504217
  H      -6.751066     -8.207714      4.624411
  H      -9.105134     -7.447138      4.261766
  H      -9.564157     -5.077635      3.536124
  H      -0.574530     -5.863791      6.387344
  H      -1.459320     -6.347380      8.683203
  H      -3.860458     -5.798790      9.218472
  N      -3.483508     -2.243969      5.180673
  N      -2.471935     -2.095113      5.770011
  H      -1.772776     -2.899533      5.809901
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.301607198477
  N      -4.165368     -4.703435      1.904140
  C      -4.277740     -5.955651      1.200638
  C      -2.939851     -6.745523      1.226222
  N      -2.481678     -7.122908      2.537754
  C      -3.246769     -8.088056      3.284570
  C      -3.884486     -7.487239      4.552311
  N      -4.614219     -6.289354      4.254509
  Mo     -4.196939     -4.202832      3.924304
  N      -2.300244     -4.776167      4.402768
  C      -1.180441     -5.190697      3.589651
  C      -1.233620     -6.661204      3.089230
  H      -0.231425     -5.047116      4.135801
  H      -1.146737     -4.511078      2.727156
  H      -0.982591     -7.330288      3.927748
  H      -0.411209     -6.761448      2.353544
  H      -4.541668     -8.231673      5.033142
  H      -3.087337     -7.268315      5.281160
  H      -4.043886     -8.473990      2.631654
  H      -2.623420     -8.954545      3.585496
  H      -4.564264     -5.793195      0.147229
  H      -5.075777     -6.554356      1.658725
  H      -2.162895     -6.126546      0.751446
  H      -3.081826     -7.638233      0.581773
  C      -3.551844     -3.640435      1.355168
  C      -3.442301     -3.273285     -0.008131
  C      -2.908813     -2.035542     -0.309168
  C      -2.431352     -1.207681      0.720612
  C      -2.468189     -1.676128      2.036402
  C      -1.521763     -1.044545      2.994109
  O      -0.770355     -1.691365      3.703844
  C      -1.505776      0.498031      2.995303
  O      -2.362652      1.204528      2.557259
  Br      0.090165      1.220055      3.904574
  N      -3.055036     -2.852084      2.354010
  C      -5.951873     -6.228375      4.177934
  C      -6.980577     -7.176457      4.328696
  C      -8.285534     -6.736451      4.101415
  C      -8.555143     -5.419583      3.718656
  C      -7.490584     -4.513818      3.618209
  C      -7.726708     -3.119888      3.174674
  O      -8.851611     -2.726498      2.827197
  C      -6.543916     -2.260722      3.192406
  O      -5.389943     -2.578027      3.574746
  Br     -6.802635     -0.446267      2.616916
  N      -6.238081     -4.918870      3.911641
  C      -2.450466     -5.011285      5.727401
  C      -1.588765     -5.613985      6.670505
  C      -2.087719     -5.885279      7.937929
  C      -3.417071     -5.575458      8.254372
  C      -4.199991     -4.920811      7.301065
  C      -5.588473     -4.522839      7.653994
  O      -6.307203     -5.170049      8.393422
  C      -6.036797     -3.120557      7.189575
  O      -5.344934     -2.150813      7.272606
  Br     -7.936168     -3.029301      6.706544
  N      -3.726072     -4.622055      6.076451
  H      -3.815932     -3.937368     -0.786323
  H      -2.846100     -1.701551     -1.345823
  H      -1.962269     -0.252436      0.495471
  H      -6.761702     -8.212496      4.580610
  H      -9.111627     -7.441644      4.211574
  H      -9.560903     -5.062526      3.509284
  H      -0.570317     -5.879829      6.388529
  H      -1.445766     -6.353287      8.685373
  H      -3.844305     -5.793320      9.231507
  N      -3.464624     -2.245701      5.186903
  N      -2.451776     -2.102872      5.776174
  H      -1.758745     -2.913207      5.813768
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.301696211831
  N      -4.158463     -4.705198      1.915797
  C      -4.276001     -5.955601      1.209374
  C      -2.941600     -6.749880      1.232977
  N      -2.485699     -7.130777      2.544676
  C      -3.256165     -8.092728      3.290597
  C      -3.890695     -7.490108      4.558707
  N      -4.617807     -6.289739      4.264223
  Mo     -4.192196     -4.205675      3.934459
  N      -2.297835     -4.781675      4.408020
  C      -1.180098     -5.200269      3.593513
  C      -1.237303     -6.671748      3.097415
  H      -0.229961     -5.057011      4.137865
  H      -1.147193     -4.522553      2.729362
  H      -0.989803     -7.339541      3.937994
  H      -0.413515     -6.776444      2.363665
  H      -4.548438     -8.232743      5.042007
  H      -3.091907     -7.272158      5.285939
  H      -4.054704     -8.473719      2.636518
  H      -2.637718     -8.963151      3.590619
  H      -4.564633     -5.790348      0.157108
  H      -5.075482     -6.552840      1.667081
  H      -2.161695     -6.133764      0.759337
  H      -3.086415     -7.641415      0.587507
  C      -3.550672     -3.640718      1.363312
  C      -3.449507     -3.279562     -0.002774
  C      -2.922166     -2.040920     -0.310354
  C      -2.445926     -1.206214      0.715077
  C      -2.475404     -1.669458      2.032716
  C      -1.532412     -1.024229      2.985891
  O      -0.773242     -1.660155      3.696257
  C      -1.537132      0.518945      2.982669
  O      -2.405327      1.211348      2.544696
  Br      0.047831      1.264981      3.890586
  N      -3.051542     -2.848543      2.357173
  C      -5.954560     -6.228891      4.167582
  C      -6.985910     -7.176930      4.299204
  C      -8.288128     -6.732724      4.063565
  C      -8.552875     -5.412291      3.689203
  C      -7.485213     -4.508106      3.603346
  C      -7.714476     -3.111486      3.164885
  O      -8.837137     -2.713411      2.814695
  C      -6.530673     -2.254063      3.196402
  O      -5.381054     -2.575637      3.589237
  Br     -6.778908     -0.438300      2.623176
  N      -6.237169     -4.918260      3.905918
  C      -2.443979     -5.015723      5.733820
  C      -1.581593     -5.622120      6.673955
  C      -2.077068     -5.892203      7.942888
  C      -3.404631     -5.578167      8.264086
  C      -4.187941     -4.921717      7.312813
  C      -5.575482     -4.521034      7.666056
  O      -6.294376     -5.163822      8.409053
  C      -6.020934     -3.118436      7.198810
  O      -5.331053     -2.148071      7.291344
  Br     -7.915666     -3.028117      6.698287
  N      -3.716995     -4.623056      6.087056
  H      -3.824932     -3.947608     -0.776522
  H      -2.864901     -1.710704     -1.348568
  H      -1.983587     -0.248665      0.485490
  H      -6.770690     -8.215797      4.542762
  H      -9.116259     -7.437558      4.160345
  H      -9.556349     -5.052042      3.474512
  H      -0.565322     -5.893756      6.389495
  H      -1.433606     -6.362708      8.687491
  H      -3.829946     -5.795206      9.242262
  N      -3.445795     -2.246961      5.195494
  N      -2.432371     -2.110291      5.784404
  H      -1.746236     -2.928453      5.825793
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.301831105671
  N      -4.148725     -4.706693      1.927082
  C      -4.272722     -5.955316      1.218334
  C      -2.942740     -6.755981      1.240029
  N      -2.488239     -7.143216      2.550678
  C      -3.265928     -8.098680      3.297607
  C      -3.898487     -7.492271      4.564639
  N      -4.622318     -6.289693      4.271724
  Mo     -4.185421     -4.209322      3.944927
  N      -2.295313     -4.789707      4.412960
  C      -1.179888     -5.212104      3.597082
  C      -1.240911     -6.685035      3.106175
  H      -0.228199     -5.069548      4.138886
  H      -1.148147     -4.536900      2.730849
  H      -0.998010     -7.350370      3.950025
  H      -0.414428     -6.794813      2.375998
  H      -4.557549     -8.233115      5.049327
  H      -3.098931     -7.275541      5.291281
  H      -4.065848     -8.475729      2.642834
  H      -2.653633     -8.973017      3.598928
  H      -4.561630     -5.787714      0.166657
  H      -5.074748     -6.550502      1.674453
  H      -2.159154     -6.143330      0.768011
  H      -3.092123     -7.645147      0.592399
  C      -3.547583     -3.640808      1.370346
  C      -3.452869     -3.285602      0.001651
  C      -2.933974     -2.045001     -0.313160
  C      -2.461635     -1.202700      0.708704
  C      -2.483576     -1.660959      2.027933
  C      -1.546707     -1.000207      2.977391
  O      -0.777213     -1.623365      3.687271
  C      -1.571505      0.542982      2.969562
  O      -2.449864      1.221076      2.529764
  Br      0.002077      1.314324      3.875214
  N      -3.046809     -2.843739      2.359132
  C      -5.958129     -6.227887      4.157269
  C      -6.991990     -7.175429      4.268458
  C      -8.291428     -6.726190      4.025422
  C      -8.550703     -5.402278      3.661057
  C      -7.480140     -4.499611      3.589883
  C      -7.702274     -3.099321      3.160362
  O      -8.820268     -2.697309      2.799878
  C      -6.516162     -2.245539      3.205766
  O      -5.371242     -2.572302      3.607671
  Br     -6.751706     -0.427101      2.635663
  N      -6.236410     -4.915471      3.900181
  C      -2.437427     -5.021422      5.740862
  C      -1.573499     -5.630103      6.677439
  C      -2.064495     -5.897811      7.948665
  C      -3.389942     -5.578930      8.274656
  C      -4.174749     -4.921979      7.325291
  C      -5.560893     -4.518706      7.682001
  O      -6.274379     -5.154135      8.436293
  C      -6.012364     -3.122832      7.200591
  O      -5.327755     -2.148079      7.284168
  Br     -7.908422     -3.046319      6.698903
  N      -3.708155     -4.625606      6.097180
  H      -3.829556     -3.957231     -0.768199
  H      -2.882200     -1.718602     -1.352766
  H      -2.007727     -0.242109      0.474595
  H      -6.780837     -8.217378      4.502420
  H      -9.121585     -7.430437      4.108265
  H      -9.552121     -5.038602      3.442474
  H      -0.559470     -5.906703      6.389748
  H      -1.418887     -6.369047      8.690910
  H      -3.812902     -5.793782      9.254330
  N      -3.422043     -2.251785      5.200285
  N      -2.409181     -2.123625      5.791681
  H      -1.734848     -2.954525      5.842254
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.302017604947
  N      -4.137350     -4.707583      1.935893
  C      -4.268888     -5.955192      1.227013
  C      -2.943806     -6.764030      1.247411
  N      -2.489233     -7.158786      2.555757
  C      -3.274410     -8.105011      3.306121
  C      -3.907425     -7.493091      4.570608
  N      -4.627042     -6.288693      4.276653
  Mo     -4.177200     -4.213899      3.954505
  N      -2.291676     -4.800218      4.416999
  C      -1.178993     -5.225267      3.599550
  C      -1.243523     -6.700101      3.114054
  H      -0.225140     -5.083996      4.137844
  H      -1.148851     -4.553093      2.730871
  H      -1.005816     -7.361645      3.962347
  H      -0.413894     -6.815810      2.388292
  H      -4.569633     -8.232389      5.053627
  H      -3.108731     -7.278891      5.298822
  H      -4.075545     -8.480666      2.651780
  H      -2.668207     -8.982073      3.611424
  H      -4.555435     -5.786558      0.174941
  H      -5.074610     -6.547165      1.680826
  H      -2.156638     -6.154920      0.776779
  H      -3.099250     -7.650083      0.597101
  C      -3.542534     -3.640959      1.374566
  C      -3.450455     -3.290405      0.004085
  C      -2.941678     -2.047050     -0.318192
  C      -2.476306     -1.197045      0.701137
  C      -2.491930     -1.651218      2.021516
  C      -1.566325     -0.972911      2.969384
  O      -0.787209     -1.580325      3.682205
  C      -1.607959      0.569904      2.954372
  O      -2.492889      1.234845      2.507986
  Br     -0.044836      1.366704      3.856064
  N      -3.041697     -2.837659      2.358854
  C      -5.962206     -6.224807      4.149056
  C      -6.998293     -7.171051      4.241994
  C      -8.295241     -6.716734      3.992277
  C      -8.548361     -5.390684      3.635370
  C      -7.475337     -4.489646      3.576193
  C      -7.689146     -3.086113      3.153947
  O      -8.802257     -2.677529      2.787048
  C      -6.500805     -2.236470      3.221232
  O      -5.360978     -2.569167      3.630968
  Br     -6.723882     -0.410793      2.664743
  N      -6.235353     -4.910232      3.893505
  C      -2.430967     -5.028888      5.747431
  C      -1.565173     -5.638367      6.680483
  C      -2.052253     -5.903331      7.954213
  C      -3.375451     -5.579464      8.283429
  C      -4.162285     -4.922484      7.335601
  C      -5.546508     -4.516750      7.698037
  O      -6.249246     -5.141749      8.470990
  C      -6.010751     -3.133570      7.194785
  O      -5.335372     -2.151217      7.258112
  Br     -7.913213     -3.081330      6.704597
  N      -3.700294     -4.630337      6.104626
  H      -3.826854     -3.965108     -0.763207
  H      -2.894488     -1.724181     -1.358889
  H      -2.032326     -0.232775      0.462514
  H      -6.791559     -8.215507      4.468691
  H      -9.127283     -7.420045      4.063033
  H      -9.547913     -5.024160      3.412525
  H      -0.552868     -5.917345      6.389167
  H      -1.405116     -6.374153      8.695300
  H      -3.796467     -5.791388      9.264573
  N      -3.394017     -2.261261      5.200974
  N      -2.383481     -2.143826      5.798290
  H      -1.725777     -2.990186      5.865552
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.302209818290
  N      -4.125492     -4.708917      1.944093
  C      -4.265488     -5.956016      1.236491
  C      -2.945616     -6.774010      1.255861
  N      -2.490930     -7.174995      2.561919
  C      -3.283006     -8.112201      3.315609
  C      -3.917926     -7.494806      4.577474
  N      -4.631495     -6.287623      4.281617
  Mo     -4.168008     -4.219782      3.964453
  N      -2.285713     -4.813977      4.421010
  C      -1.176392     -5.241278      3.601445
  C      -1.245238     -6.718032      3.121253
  H      -0.220079     -5.101520      4.135828
  H      -1.147919     -4.572326      2.730137
  H      -1.012992     -7.375557      3.974157
  H      -0.413772     -6.840988      2.398900
  H      -4.585805     -8.232010      5.055922
  H      -3.121229     -7.285573      5.309123
  H      -4.085059     -8.487272      2.661795
  H      -2.682254     -8.991121      3.625646
  H      -4.549001     -5.786340      0.183773
  H      -5.075478     -6.543198      1.688756
  H      -2.155332     -6.168388      0.785906
  H      -3.107483     -7.657312      0.603547
  C      -3.536125     -3.641890      1.378403
  C      -3.446515     -3.295560      0.006635
  C      -2.948145     -2.049905     -0.323456
  C      -2.490756     -1.191332      0.692261
  C      -2.501134     -1.640792      2.014187
  C      -1.593474     -0.940346      2.962264
  O      -0.805285     -1.526397      3.682730
  C      -1.658381      0.602029      2.937347
  O      -2.550499      1.250343      2.481180
  Br     -0.109640      1.430868      3.835436
  N      -3.036645     -2.831206      2.358233
  C      -5.965843     -6.220908      4.139587
  C      -7.004140     -7.165404      4.214601
  C      -8.298300     -6.706489      3.956122
  C      -8.544718     -5.378352      3.606482
  C      -7.469237     -4.479299      3.561257
  C      -7.674595     -3.070660      3.151943
  O      -8.779704     -2.655715      2.769828
  C      -6.483010     -2.227417      3.242023
  O      -5.348030     -2.567506      3.657257
  Br     -6.693534     -0.393236      2.702417
  N      -6.232711     -4.904313      3.884669
  C      -2.423166     -5.040196      5.753129
  C      -1.556709     -5.651378      6.683592
  C      -2.041751     -5.913317      7.959357
  C      -3.362068     -5.582477      8.290603
  C      -4.149948     -4.923891      7.344111
  C      -5.529975     -4.510311      7.712657
  O      -6.225134     -5.122026      8.503401
  C      -6.001104     -3.138516      7.188637
  O      -5.333127     -2.150517      7.237078
  Br     -7.907744     -3.105525      6.703004
  N      -3.691342     -4.637595      6.110488
  H      -3.820471     -3.974670     -0.758136
  H      -2.905092     -1.731137     -1.365443
  H      -2.058440     -0.223057      0.448282
  H      -6.802154     -8.211857      4.436346
  H      -9.132169     -7.408705      4.014763
  H      -9.542102     -5.008207      3.379410
  H      -0.545930     -5.932116      6.388892
  H      -1.395081     -6.385212      8.700082
  H      -3.781441     -5.790032      9.273408
  N      -3.360916     -2.274715      5.202772
  N      -2.354591     -2.167828      5.808363
  H      -1.714056     -3.025908      5.897433
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.300696953331
  N      -4.111954     -4.711263      1.951419
  C      -4.260700     -5.958211      1.245740
  C      -2.946912     -6.786407      1.264842
  N      -2.493068     -7.192774      2.569189
  C      -3.293041     -8.120598      3.325576
  C      -3.930032     -7.496941      4.584517
  N      -4.635761     -6.285861      4.285807
  Mo     -4.156732     -4.225746      3.974104
  N      -2.277717     -4.830542      4.424264
  C      -1.172036     -5.261093      3.602621
  C      -1.246193     -6.739748      3.128603
  H      -0.213308     -5.122536      4.133144
  H      -1.144918     -4.595756      2.728362
  H      -1.019678     -7.393375      3.985979
  H      -0.413988     -6.870891      2.408745
  H      -4.605090     -8.230780      5.058004
  H      -3.135792     -7.293570      5.320281
  H      -4.095433     -8.494713      2.671499
  H      -2.698139     -9.001223      3.641389
  H      -4.541194     -5.787398      0.192384
  H      -5.075568     -6.538964      1.697323
  H      -2.153115     -6.185302      0.794984
  H      -3.115666     -7.667595      0.611544
  C      -3.527376     -3.644057      1.381516
  C      -3.440828     -3.302334      0.008413
  C      -2.952607     -2.055043     -0.328959
  C      -2.504414     -1.186614      0.682046
  C      -2.510554     -1.630537      2.005807
  C      -1.625182     -0.905069      2.955453
  O      -0.824764     -1.466018      3.681769
  C      -1.727514      0.636196      2.924597
  O      -2.631452      1.261688      2.460237
  Br     -0.201754      1.505687      3.823634
  N      -3.030397     -2.825520      2.356735
  C      -5.968934     -6.214808      4.129159
  C      -7.009869     -7.156756      4.186979
  C      -8.300840     -6.692888      3.919230
  C      -8.539787     -5.362195      3.576513
  C      -7.460784     -4.466666      3.545612
  C      -7.656417     -3.053309      3.147240
  O      -8.755747     -2.628305      2.760562
  C      -6.462110     -2.216671      3.262801
  O      -5.332020     -2.565155      3.682667
  Br     -6.662644     -0.373244      2.745071
  N      -6.228097     -4.896661      3.875062
  C      -2.413525     -5.053553      5.757283
  C      -1.547517     -5.666865      6.686732
  C      -2.031530     -5.924246      7.964192
  C      -3.348826     -5.585295      8.296637
  C      -4.137061     -4.925362      7.350698
  C      -5.512088     -4.502462      7.724711
  O      -6.202786     -5.101124      8.529836
  C      -5.986895     -3.139624      7.183908
  O      -5.323910     -2.147830      7.219109
  Br     -7.895611     -3.122275      6.699233
  N      -3.680716     -4.645734      6.114534
  H      -3.809604     -3.987582     -0.753553
  H      -2.912747     -1.741241     -1.372571
  H      -2.085035     -0.214108      0.432642
  H      -6.813086     -8.205014      4.404851
  H      -9.136821     -7.393427      3.965888
  H      -9.534229     -4.987072      3.344547
  H      -0.538421     -5.950453      6.389187
  H      -1.386530     -6.397859      8.705201
  H      -3.766711     -5.787047      9.281312
  N      -3.321979     -2.289391      5.202072
  N      -2.320565     -2.195146      5.817694
  H      -1.700314     -3.063649      5.931748
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.302555586313
  N      -4.096494     -4.715505      1.956988
  C      -4.254063     -5.962823      1.254028
  C      -2.946954     -6.801439      1.273357
  N      -2.494804     -7.211541      2.576855
  C      -3.303151     -8.130203      3.335055
  C      -3.942810     -7.499852      4.590748
  N      -4.638555     -6.283519      4.288323
  Mo     -4.142569     -4.231943      3.982958
  N      -2.266210     -4.850874      4.426082
  C      -1.164275     -5.285079      3.602479
  C      -1.244954     -6.765376      3.134820
  H      -0.203277     -5.147185      4.129304
  H      -1.138423     -4.623291      2.725299
  H      -1.024125     -7.415652      3.996100
  H      -0.413701     -6.905457      2.415813
  H      -4.627048     -8.228960      5.058131
  H      -3.151858     -7.303683      5.331727
  H      -4.104995     -8.503507      2.679858
  H      -2.713808     -9.011801      3.657925
  H      -4.531769     -5.790922      0.200084
  H      -5.074088     -6.535645      1.706200
  H      -2.149816     -6.205406      0.802691
  H      -3.122718     -7.681411      0.620324
  C      -3.516706     -3.648398      1.382773
  C      -3.434259     -3.311583      0.008232
  C      -2.957173     -2.062466     -0.335328
  C      -2.519557     -1.182888      0.670158
  C      -2.521378     -1.621455      1.995671
  C      -1.661860     -0.870281      2.948945
  O      -0.846027     -1.403997      3.677646
  C      -1.816399      0.668362      2.919293
  O      -2.735247      1.265399      2.447453
  Br     -0.325643      1.585021      3.830580
  N      -3.023678     -2.821394      2.353125
  C      -5.970153     -6.206452      4.118015
  C      -7.014105     -7.145200      4.159874
  C      -8.301728     -6.676225      3.883659
  C      -8.532982     -5.342297      3.548822
  C      -7.449673     -4.451674      3.532240
  C      -7.636145     -3.032492      3.149679
  O      -8.729167     -2.596566      2.758015
  C      -6.438050     -2.204310      3.287662
  O      -5.311728     -2.562947      3.707465
  Br     -6.631221     -0.351239      2.796761
  N      -6.220339     -4.887181      3.865152
  C      -2.401075     -5.069296      5.759325
  C      -1.536896     -5.683069      6.692157
  C      -2.025848     -5.936742      7.969587
  C      -3.341783     -5.590593      8.297737
  C      -4.126400     -4.927085      7.351355
  C      -5.495828     -4.492437      7.727346
  O      -6.186265     -5.076699      8.544025
  C      -5.966206     -3.133252      7.176170
  O      -5.303288     -2.141181      7.205283
  Br     -7.875855     -3.119353      6.692885
  N      -3.668474     -4.655315      6.114200
  H      -3.794838     -4.004755     -0.750590
  H      -2.920383     -1.753917     -1.380753
  H      -2.114926     -0.205537      0.415724
  H      -6.822857     -8.194898      4.375665
  H      -9.140027     -7.374540      3.919503
  H      -9.524109     -4.960289      3.314022
  H      -0.528046     -5.968130      6.394845
  H      -1.385752     -6.409072      8.715715
  H      -3.760804     -5.785891      9.283345
  N      -3.273841     -2.306082      5.195387
  N      -2.280736     -2.221260      5.825016
  H      -1.678713     -3.095199      5.969363
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.302691902973
  N      -4.086319     -4.719751      1.965523
  C      -4.249544     -5.966150      1.261344
  C      -2.947614     -6.811322      1.280609
  N      -2.498937     -7.224289      2.584938
  C      -3.314319     -8.137785      3.342409
  C      -3.952357     -7.503741      4.597106
  N      -4.642296     -6.283518      4.295103
  Mo     -4.133970     -4.237208      3.992362
  N      -2.260134     -4.863485      4.428734
  C      -1.160841     -5.302318      3.603778
  C      -1.247129     -6.783652      3.142717
  H      -0.198522     -5.163719      4.128137
  H      -1.136306     -4.643335      2.724306
  H      -1.030667     -7.431899      4.006567
  H      -0.416011     -6.930381      2.424772
  H      -4.640286     -8.229193      5.064992
  H      -3.161455     -7.310117      5.338735
  H      -4.116296     -8.506903      2.685165
  H      -2.730461     -9.022320      3.667485
  H      -4.528008     -5.792223      0.208053
  H      -5.072482     -6.534699      1.713819
  H      -2.146694     -6.220075      0.810393
  H      -3.127300     -7.690715      0.627799
  C      -3.512500     -3.650808      1.387926
  C      -3.435239     -3.320095      0.010835
  C      -2.966896     -2.069443     -0.337157
  C      -2.537228     -1.180539      0.663868
  C      -2.534063     -1.614124      1.990688
  C      -1.686247     -0.845915      2.943124
  O      -0.854572     -1.362502      3.664596
  C      -1.884231      0.689119      2.919003
  O      -2.819274      1.261241      2.448785
  Br     -0.421560      1.641296      3.838557
  N      -3.021156     -2.818266      2.353517
  C      -5.971990     -6.203102      4.106680
  C      -7.018443     -7.139491      4.130835
  C      -8.302065     -6.665218      3.844455
  C      -8.526928     -5.327672      3.517411
  C      -7.439786     -4.441024      3.517431
  C      -7.617627     -3.017868      3.145270
  O      -8.705915     -2.574740      2.747750
  C      -6.418121     -2.194264      3.301184
  O      -5.296368     -2.561072      3.727093
  Br     -6.602417     -0.337362      2.824914
  N      -6.215786     -4.883209      3.858168
  C      -2.391428     -5.078371      5.762180
  C      -1.528931     -5.695411      6.694798
  C      -2.015698     -5.943380      7.973508
  C      -3.329014     -5.589035      8.304971
  C      -4.113307     -4.925624      7.358309
  C      -5.479114     -4.482467      7.735160
  O      -6.172030     -5.057140      8.556662
  C      -5.944306     -3.123763      7.176959
  O      -5.280249     -2.132304      7.207434
  Br     -7.849723     -3.110079      6.680910
  N      -3.656665     -4.658136      6.119339
  H      -3.790318     -4.019720     -0.744388
  H      -2.932699     -1.765641     -1.384224
  H      -2.143098     -0.199680      0.406390
  H      -6.831891     -8.191123      4.341461
  H      -9.142441     -7.361617      3.866700
  H      -9.514437     -4.940017      3.277073
  H      -0.522780     -5.987910      6.395787
  H      -1.376502     -6.418851      8.718331
  H      -3.746228     -5.779577      9.292261
  N      -3.237546     -2.312689      5.194683
  N      -2.247779     -2.238124      5.830117
  H      -1.664093     -3.121410      5.994155
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.302857401295
  N      -4.074369     -4.728542      1.966115
  C      -4.240036     -5.975955      1.262903
  C      -2.943852     -6.827875      1.285692
  N      -2.500402     -7.241105      2.592548
  C      -3.324262     -8.147704      3.349629
  C      -3.963654     -7.507053      4.600441
  N      -4.645002     -6.282183      4.293501
  Mo     -4.121783     -4.241419      3.996827
  N      -2.251219     -4.881742      4.424101
  C      -1.153389     -5.325661      3.599676
  C      -1.245187     -6.808152      3.148260
  H      -0.190707     -5.183129      4.122399
  H      -1.130114     -4.670809      2.717079
  H      -1.032641     -7.454085      4.014695
  H      -0.416073     -6.962401      2.429551
  H      -4.658064     -8.226558      5.067860
  H      -3.175305     -7.315357      5.345338
  H      -4.123658     -8.515393      2.688825
  H      -2.745253     -9.032752      3.682181
  H      -4.517666     -5.802184      0.209470
  H      -5.066759     -6.538524      1.716269
  H      -2.138340     -6.243271      0.815178
  H      -3.127082     -7.708470      0.635335
  C      -3.506482     -3.657924      1.385405
  C      -3.428255     -3.331428      0.006199
  C      -2.969703     -2.077568     -0.340676
  C      -2.554525     -1.178609      0.657658
  C      -2.550231     -1.610574      1.984251
  C      -1.714606     -0.830612      2.942813
  O      -0.853743     -1.332956      3.637480
  C      -1.977246      0.696627      2.949752
  O      -2.926288      1.240848      2.475599
  Br     -0.568796      1.681194      3.918857
  N      -3.020991     -2.820182      2.347603
  C      -5.972395     -6.194929      4.098138
  C      -7.022113     -7.127908      4.110181
  C      -8.302019     -6.648327      3.816748
  C      -8.520502     -5.306915      3.496847
  C      -7.428773     -4.425664      3.510377
  C      -7.599439     -2.998832      3.150490
  O      -8.685435     -2.546535      2.756233
  C      -6.398302     -2.179685      3.322390
  O      -5.277956     -2.556926      3.743031
  Br     -6.582887     -0.316831      2.876870
  N      -6.208539     -4.874724      3.854064
  C      -2.379942     -5.087391      5.756999
  C      -1.522345     -5.704438      6.694413
  C      -2.007534     -5.938505      7.974302
  C      -3.318400     -5.573508      8.306562
  C      -4.102769     -4.917167      7.354495
  C      -5.465552     -4.467142      7.729742
  O      -6.161091     -5.031226      8.556564
  C      -5.927629     -3.109021      7.163691
  O      -5.257854     -2.120735      7.179555
  Br     -7.834461     -3.091070      6.683058
  N      -3.644569     -4.658926      6.112904
  H      -3.768936     -4.038888     -0.747934
  H      -2.932647     -1.777940     -1.389174
  H      -2.171610     -0.193007      0.401384
  H      -6.840448     -8.180763      4.318898
  H      -9.144761     -7.342067      3.828309
  H      -9.503977     -4.911715      3.252976
  H      -0.519203     -6.006878      6.395674
  H      -1.371082     -6.416533      8.719651
  H      -3.734532     -5.754926      9.295921
  N      -3.184524     -2.319383      5.168702
  N      -2.205036     -2.252329      5.820266
  H      -1.643689     -3.143582      6.017208
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.302982490004
  N      -4.066699     -4.734814      1.971824
  C      -4.236365     -5.981254      1.267314
  C      -2.944299     -6.837908      1.290536
  N      -2.504925     -7.251352      2.599186
  C      -3.333045     -8.154525      3.355774
  C      -3.970462     -7.511004      4.605819
  N      -4.646899     -6.283021      4.299712
  Mo     -4.114065     -4.245848      4.004556
  N      -2.244290     -4.893742      4.424096
  C      -1.148532     -5.342069      3.598852
  C      -1.246593     -6.825226      3.153131
  H      -0.184737     -5.198746      4.119365
  H      -1.126375     -4.690064      2.714035
  H      -1.037558     -7.469783      4.021413
  H      -0.418351     -6.986283      2.434631
  H      -4.667548     -8.227443      5.074191
  H      -3.181774     -7.321236      5.350804
  H      -4.133036     -8.519297      2.694050
  H      -2.757866     -9.041790      3.689382
  H      -4.514582     -5.806339      0.214294
  H      -5.065209     -6.541540      1.720098
  H      -2.135331     -6.257443      0.820870
  H      -3.129849     -7.718386      0.640538
  C      -3.504457     -3.662775      1.388617
  C      -3.426859     -3.341500      0.007179
  C      -2.979380     -2.084320     -0.342447
  C      -2.574588     -1.177525      0.654076
  C      -2.565071     -1.606507      1.981123
  C      -1.739078     -0.811971      2.939169
  O      -0.856504     -1.298026      3.616600
  C      -2.043404      0.707993      2.961178
  O      -2.997652      1.231540      2.475014
  Br     -0.679966      1.716786      3.969088
  N      -3.022007     -2.820140      2.347475
  C      -5.972548     -6.192437      4.089934
  C      -7.024321     -7.123155      4.086458
  C      -8.300377     -6.638448      3.784249
  C      -8.513022     -5.294663      3.470276
  C      -7.418979     -4.416166      3.497710
  C      -7.582874     -2.986159      3.149034
  O      -8.663577     -2.528460      2.746509
  C      -6.381767     -2.170179      3.340412
  O      -5.264444     -2.555211      3.762938
  Br     -6.560081     -0.302594      2.917752
  N      -6.203436     -4.870855      3.849439
  C      -2.370079     -5.094396      5.758113
  C      -1.516164     -5.714538      6.696905
  C      -2.001116     -5.942451      7.977599
  C      -3.309717     -5.567967      8.311138
  C      -4.090421     -4.909867      7.357656
  C      -5.450671     -4.450513      7.730138
  O      -6.149601     -5.005320      8.560172
  C      -5.904096     -3.091280      7.157262
  O      -5.229792     -2.106018      7.176889
  Br     -7.807811     -3.064280      6.666827
  N      -3.632165     -4.658217      6.114593
  H      -3.761784     -4.053909     -0.744697
  H      -2.944354     -1.787517     -1.391865
  H      -2.202795     -0.187855      0.396651
  H      -6.847045     -8.177500      4.291567
  H      -9.145034     -7.330017      3.784046
  H      -9.493393     -4.895068      3.220991
  H      -0.515504     -6.025820      6.398186
  H      -1.365917     -6.422442      8.722876
  H      -3.725755     -5.743907      9.301504
  N      -3.144578     -2.321830      5.158628
  N      -2.170750     -2.268148      5.818852
  H      -1.635318     -3.173178      6.038070
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.303199906280
  N      -4.065156     -4.745406      1.968915
  C      -4.234440     -5.991573      1.264035
  C      -2.943598     -6.848891      1.289367
  N      -2.508546     -7.257222      2.601394
  C      -3.336229     -8.160500      3.357690
  C      -3.971629     -7.515133      4.607131
  N      -4.645181     -6.285606      4.300607
  Mo     -4.109214     -4.248146      4.005242
  N      -2.237318     -4.903105      4.417038
  C      -1.141965     -5.355659      3.593013
  C      -1.245736     -6.838961      3.151143
  H      -0.178288     -5.210780      4.113141
  H      -1.119687     -4.706474      2.706099
  H      -1.038149     -7.483473      4.019809
  H      -0.419784     -7.005811      2.431068
  H      -4.669984     -8.229073      5.077438
  H      -3.182318     -7.325443      5.351574
  H      -4.137036     -8.524539      2.696473
  H      -2.761699     -9.048402      3.690987
  H      -4.513233     -5.817248      0.211058
  H      -5.063681     -6.552477      1.715963
  H      -2.132405     -6.271054      0.820379
  H      -3.128078     -7.730939      0.641012
  C      -3.505977     -3.672819      1.385176
  C      -3.420529     -3.353683      0.002994
  C      -2.982832     -2.091662     -0.343813
  C      -2.590338     -1.181029      0.655402
  C      -2.579848     -1.611320      1.981570
  C      -1.757312     -0.811935      2.942841
  O      -0.840363     -1.287793      3.580084
  C      -2.105128      0.696974      3.006258
  O      -3.048809      1.212324      2.491923
  Br     -0.815126      1.704433      4.108123
  N      -3.029270     -2.828230      2.344297
  C      -5.969873     -6.192155      4.087670
  C      -7.022834     -7.121684      4.076583
  C      -8.296584     -6.633644      3.770465
  C      -8.505937     -5.288937      3.459606
  C      -7.411625     -4.410821      3.494289
  C      -7.573532     -2.978813      3.156586
  O      -8.651171     -2.518455      2.749580
  C      -6.374508     -2.162530      3.364120
  O      -5.255574     -2.554214      3.777227
  Br     -6.556121     -0.289168      2.979306
  N      -6.198248     -4.868688      3.850305
  C      -2.361957     -5.095195      5.752565
  C      -1.514900     -5.717004      6.696499
  C      -2.003059     -5.935970      7.977190
  C      -3.309926     -5.549928      8.308231
  C      -4.083280     -4.890713      7.350243
  C      -5.441850     -4.419663      7.715395
  O      -6.149327     -4.968250      8.541709
  C      -5.879229     -3.055225      7.138863
  O      -5.191609     -2.079034      7.160082
  Br     -7.781228     -3.001787      6.646480
  N      -3.622104     -4.649765      6.106157
  H      -3.747190     -4.068470     -0.750147
  H      -2.945176     -1.794460     -1.392982
  H      -2.226048     -0.187627      0.401271
  H      -6.848083     -8.176634      4.280636
  H      -9.142707     -7.323426      3.764138
  H      -9.484734     -4.887179      3.207312
  H      -0.516134     -6.038540      6.401468
  H      -1.370513     -6.416196      8.724661
  H      -3.728277     -5.717849      9.298933
  N      -3.102499     -2.316010      5.127826
  N      -2.138489     -2.273763      5.802540
  H      -1.633423     -3.193470      6.048111
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.303436253949
  N      -4.065388     -4.756670      1.960587
  C      -4.234179     -6.002964      1.257256
  C      -2.942995     -6.859848      1.284374
  N      -2.510063     -7.262456      2.598662
  C      -3.335835     -8.165427      3.356606
  C      -3.969260     -7.517397      4.605353
  N      -4.641631     -6.287932      4.297101
  Mo     -4.105318     -4.248866      3.999691
  N      -2.230998     -4.909038      4.407230
  C      -1.135710     -5.365770      3.585711
  C      -1.244176     -6.849307      3.145141
  H      -0.172634     -5.221813      4.106962
  H      -1.111095     -4.718816      2.697089
  H      -1.037949     -7.493421      4.014516
  H      -0.419404     -7.021135      2.424814
  H      -4.668323     -8.229428      5.077569
  H      -3.179004     -7.327256      5.348815
  H      -4.138909     -8.529445      2.697853
  H      -2.761847     -9.054132      3.688690
  H      -4.512956     -5.829825      0.203941
  H      -5.063014     -6.565313      1.708502
  H      -2.131049     -6.282889      0.815572
  H      -3.125976     -7.743315      0.637414
  C      -3.505202     -3.685376      1.376975
  C      -3.408030     -3.367085     -0.004183
  C      -2.975227     -2.101429     -0.347213
  C      -2.593658     -1.190010      0.656214
  C      -2.586730     -1.622257      1.981794
  C      -1.772109     -0.819162      2.948634
  O      -0.818012     -1.280022      3.541627
  C      -2.166927      0.673283      3.063034
  O      -3.093800      1.187167      2.517158
  Br     -0.961844      1.667005      4.268192
  N      -3.034231     -2.840458      2.338717
  C      -5.966471     -6.191846      4.087341
  C      -7.021065     -7.119496      4.074587
  C      -8.293981     -6.627888      3.770456
  C      -8.500789     -5.283154      3.462155
  C      -7.406209     -4.405432      3.497258
  C      -7.567531     -2.971616      3.168880
  O      -8.643537     -2.509031      2.761216
  C      -6.370116     -2.155556      3.387690
  O      -5.247719     -2.553145      3.786140
  Br     -6.555332     -0.276476      3.040785
  N      -6.193237     -4.866204      3.852547
  C      -2.356233     -5.091156      5.744453
  C      -1.514750     -5.713238      6.693526
  C      -2.007997     -5.924582      7.974089
  C      -3.313647     -5.529295      8.299808
  C      -4.079985     -4.869084      7.337640
  C      -5.437601     -4.388630      7.697211
  O      -6.150554     -4.934159      8.520364
  C      -5.861960     -3.020422      7.119113
  O      -5.160550     -2.053875      7.133376
  Br     -7.768452     -2.939759      6.645138
  N      -3.615501     -4.638020      6.093135
  H      -3.728184     -4.081724     -0.760379
  H      -2.932302     -1.802599     -1.395598
  H      -2.233265     -0.194100      0.405703
  H      -6.848316     -8.175168      4.276477
  H      -9.141835     -7.315583      3.763350
  H      -9.479618     -4.880240      3.211255
  H      -0.516659     -6.041645      6.403456
  H      -1.378715     -6.403303      8.725288
  H      -3.735514     -5.690119      9.290206
  N      -3.065322     -2.310025      5.091300
  N      -2.113104     -2.274607      5.782662
  H      -1.637104     -3.203943      6.057329
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.303702121295
  N      -4.067165     -4.768268      1.951053
  C      -4.236314     -6.014839      1.250311
  C      -2.943714     -6.870621      1.278362
  N      -2.511352     -7.267094      2.594089
  C      -3.335061     -8.169271      3.354672
  C      -3.965886     -7.518111      4.603305
  N      -4.637661     -6.289023      4.293556
  Mo     -4.102137     -4.248470      3.990966
  N      -2.224977     -4.912208      4.396488
  C      -1.130268     -5.373259      3.577547
  C      -1.243210     -6.857375      3.137692
  H      -0.167573     -5.232376      4.100117
  H      -1.102172     -4.728334      2.687370
  H      -1.038282     -7.500244      4.008398
  H      -0.419139     -7.033909      2.417841
  H      -4.665520     -8.228419      5.077369
  H      -3.174159     -7.327825      5.345254
  H      -4.141465     -8.532787      2.699453
  H      -2.762212     -9.059397      3.684726
  H      -4.515391     -5.842933      0.196704
  H      -5.064130     -6.578475      1.701855
  H      -2.132534     -6.293023      0.808975
  H      -3.125032     -7.755549      0.632873
  C      -3.503131     -3.699363      1.367281
  C      -3.394712     -3.382832     -0.012015
  C      -2.960884     -2.115685     -0.351611
  C      -2.587033     -1.204804      0.655350
  C      -2.588041     -1.637383      1.981064
  C      -1.788388     -0.829712      2.956917
  O      -0.795989     -1.267290      3.504550
  C      -2.238091      0.638792      3.128798
  O      -3.146981      1.154957      2.554549
  Br     -1.127849      1.606828      4.439838
  N      -3.037068     -2.855304      2.332386
  C      -5.962956     -6.190940      4.086144
  C      -7.019559     -7.115983      4.073380
  C      -8.292143     -6.620877      3.772728
  C      -8.496446     -5.275960      3.467667
  C      -7.401003     -4.399471      3.501721
  C      -7.561774     -2.963541      3.182111
  O      -8.637282     -2.497812      2.777604
  C      -6.365512     -2.148964      3.410220
  O      -5.239259     -2.552289      3.792809
  Br     -6.553992     -0.264404      3.100135
  N      -6.187875     -4.863560      3.853497
  C      -2.351046     -5.084782      5.734874
  C      -1.513520     -5.706892      6.688372
  C      -2.012187     -5.911479      7.968769
  C      -3.316462     -5.507930      8.288842
  C      -4.076992     -4.846815      7.323429
  C      -5.432888     -4.356385      7.679309
  O      -6.152515     -4.901393      8.496785
  C      -5.842267     -2.983994      7.102836
  O      -5.128030     -2.026768      7.111716
  Br     -7.750690     -2.879175      6.636913
  N      -3.609494     -4.624560      6.078721
  H      -3.710811     -4.096257     -0.771190
  H      -2.910950     -1.815403     -1.399174
  H      -2.226672     -0.208075      0.407254
  H      -6.848722     -8.172602      4.271844
  H      -9.141689     -7.306480      3.766399
  H      -9.475793     -4.871935      3.220196
  H      -0.515671     -6.039971      6.403203
  H      -1.386882     -6.389015      8.723964
  H      -3.741540     -5.662325      9.278957
  N      -3.030693     -2.303650      5.054331
  N      -2.091081     -2.270219      5.762980
  H      -1.638720     -3.202417      6.064927
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.304032499618
  N      -4.067131     -4.779523      1.941120
  C      -4.238565     -6.026581      1.244033
  C      -2.944985     -6.882575      1.272138
  N      -2.511592     -7.274695      2.588041
  C      -3.335804     -8.172647      3.352990
  C      -3.963674     -7.515960      4.600789
  N      -4.634463     -6.287220      4.289017
  Mo     -4.097342     -4.245881      3.979063
  N      -2.218867     -4.913678      4.385255
  C      -1.125763     -5.380053      3.568612
  C      -1.243046     -6.865456      3.130477
  H      -0.162822     -5.244538      4.092075
  H      -1.093242     -4.737560      2.676645
  H      -1.039991     -7.505412      4.003902
  H      -0.418364     -7.046684      2.412725
  H      -4.664281     -8.224013      5.077081
  H      -3.170290     -7.325649      5.341015
  H      -4.146100     -8.534957      2.701639
  H      -2.766401     -9.065182      3.682279
  H      -4.517892     -5.855828      0.190108
  H      -5.065709     -6.590074      1.696715
  H      -2.135207     -6.304074      0.801345
  H      -3.126105     -7.768487      0.627911
  C      -3.496448     -3.714201      1.356304
  C      -3.378270     -3.401308     -0.020752
  C      -2.937622     -2.134946     -0.357905
  C      -2.568466     -1.224847      0.651003
  C      -2.581709     -1.654635      1.977648
  C      -1.807221     -0.838416      2.966256
  O      -0.777110     -1.240855      3.471716
  C      -2.321900      0.596884      3.196398
  O      -3.213782      1.115316      2.596600
  Br     -1.317908      1.530397      4.611703
  N      -3.034313     -2.871330      2.325017
  C      -5.960111     -6.186717      4.082631
  C      -7.019918     -7.107516      4.070318
  C      -8.292461     -6.607835      3.775743
  C      -8.493506     -5.262037      3.475883
  C      -7.395433     -4.388947      3.506843
  C      -7.555118     -2.950638      3.195275
  O      -8.631356     -2.480824      2.797801
  C      -6.358470     -2.139473      3.427977
  O      -5.228741     -2.548433      3.795294
  Br     -6.548761     -0.250184      3.148223
  N      -6.182008     -4.857977      3.851828
  C      -2.345430     -5.076772      5.724392
  C      -1.508590     -5.697602      6.680715
  C      -2.010868     -5.895673      7.961641
  C      -3.313868     -5.486498      8.277021
  C      -4.072055     -4.826133      7.309818
  C      -5.426877     -4.330446      7.666258
  O      -6.147740     -4.877388      8.481487
  C      -5.829326     -2.957279      7.091992
  O      -5.107520     -2.005855      7.086293
  Br     -7.743985     -2.840091      6.648730
  N      -3.603054     -4.610556      6.064509
  H      -3.693192     -4.112824     -0.782288
  H      -2.879417     -1.834035     -1.404860
  H      -2.205025     -0.228836      0.403532
  H      -6.851617     -8.165731      4.262693
  H      -9.144011     -7.290955      3.771279
  H      -9.473627     -4.855840      3.234859
  H      -0.510849     -6.033174      6.398957
  H      -1.389052     -6.371720      8.720578
  H      -3.740857     -5.635895      9.267227
  N      -2.997642     -2.298839      5.017154
  N      -2.071927     -2.264373      5.744250
  H      -1.641837     -3.194160      6.075335
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.304427675856
  N      -4.067297     -4.790448      1.930908
  C      -4.242348     -6.038496      1.238343
  C      -2.948161     -6.895668      1.265982
  N      -2.512049     -7.284533      2.581138
  C      -3.339106     -8.175316      3.351857
  C      -3.963129     -7.511279      4.598600
  N      -4.632495     -6.282450      4.284876
  Mo     -4.092535     -4.241995      3.963031
  N      -2.213606     -4.912917      4.372594
  C      -1.123402     -5.385375      3.557252
  C      -1.244584     -6.872857      3.123117
  H      -0.159220     -5.256692      4.080248
  H      -1.086522     -4.746027      2.663126
  H      -1.042950     -7.508059      4.000402
  H      -0.418884     -7.058122      2.407904
  H      -4.664860     -8.216630      5.077529
  H      -3.167753     -7.320989      5.336670
  H      -4.153383     -8.535711      2.704364
  H      -2.774775     -9.070665      3.681967
  H      -4.522029     -5.869112      0.184150
  H      -5.069253     -6.599768      1.693643
  H      -2.140842     -6.316105      0.792245
  H      -3.130433     -7.782682      0.623691
  C      -3.486542     -3.729498      1.344618
  C      -3.359319     -3.421454     -0.029782
  C      -2.903740     -2.158696     -0.363296
  C      -2.535731     -1.250285      0.646463
  C      -2.568975     -1.674225      1.974318
  C      -1.831113     -0.847774      2.982836
  O      -0.762213     -1.200052      3.445716
  C      -2.425731      0.540119      3.276054
  O      -3.312840      1.053990      2.663679
  Br     -1.523343      1.436173      4.778584
  N      -3.028669     -2.888666      2.317979
  C      -5.958240     -6.180078      4.077348
  C      -7.022118     -7.095312      4.066729
  C      -8.294677     -6.591287      3.778138
  C      -8.491989     -5.243981      3.483289
  C      -7.389630     -4.376421      3.510217
  C      -7.547817     -2.935560      3.205860
  O      -8.626162     -2.460925      2.819322
  C      -6.349992     -2.129229      3.440332
  O      -5.217200     -2.543528      3.794599
  Br     -6.543510     -0.235874      3.187298
  N      -6.176079     -4.851074      3.846270
  C      -2.339902     -5.068195      5.711389
  C      -1.500653     -5.686819      6.668864
  C      -2.003684     -5.877710      7.951101
  C      -3.304777     -5.463471      8.264719
  C      -4.064202     -4.805465      7.297128
  C      -5.416597     -4.304533      7.657693
  O      -6.137120     -4.852506      8.472910
  C      -5.813822     -2.932368      7.085059
  O      -5.089262     -1.983575      7.063984
  Br     -7.732048     -2.815259      6.652671
  N      -3.596057     -4.596069      6.050352
  H      -3.674767     -4.130160     -0.793575
  H      -2.833916     -1.857696     -1.409645
  H      -2.163409     -0.257434      0.398853
  H      -6.856907     -8.155162      4.253246
  H      -9.148011     -7.272070      3.776475
  H      -9.472573     -4.834670      3.249914
  H      -0.503681     -6.024065      6.387878
  H      -1.385033     -6.352973      8.712990
  H      -3.730961     -5.607745      9.256175
  N      -2.966365     -2.293139      4.979650
  N      -2.054725     -2.254389      5.724746
  H      -1.642921     -3.174920      6.085567
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.304780567740
  N      -4.066482     -4.799255      1.921666
  C      -4.243963     -6.048297      1.232687
  C      -2.950127     -6.907155      1.259946
  N      -2.511606     -7.294431      2.574342
  C      -3.342442     -8.177395      3.350397
  C      -3.963347     -7.505925      4.595115
  N      -4.630993     -6.276671      4.279299
  Mo     -4.087275     -4.236347      3.948088
  N      -2.208884     -4.913238      4.360428
  C      -1.121172     -5.390959      3.545891
  C      -1.245249     -6.880149      3.115906
  H      -0.155767     -5.267181      4.068045
  H      -1.081232     -4.754393      2.649898
  H      -1.044240     -7.511476      3.996190
  H      -0.418853     -7.068111      2.402311
  H      -4.666277     -8.208454      5.076713
  H      -3.166580     -7.315343      5.331657
  H      -4.159185     -8.536814      2.705430
  H      -2.782701     -9.074576      3.683369
  H      -4.523637     -5.879982      0.178171
  H      -5.071282     -6.607103      1.689943
  H      -2.144381     -6.327513      0.783577
  H      -3.134121     -7.794960      0.619251
  C      -3.476133     -3.742589      1.334524
  C      -3.339589     -3.439362     -0.037763
  C      -2.867826     -2.180963     -0.367117
  C      -2.499845     -1.274152      0.643385
  C      -2.555748     -1.690220      1.972438
  C      -1.851825     -0.852888      2.999131
  O      -0.750407     -1.153051      3.422672
  C      -2.516363      0.487871      3.341809
  O      -3.396288      0.999568      2.716094
  Br     -1.705433      1.344526      4.916102
  N      -3.023900     -2.902942      2.312432
  C      -5.956579     -6.172148      4.073059
  C      -7.024006     -7.082838      4.064370
  C      -8.296945     -6.575509      3.782880
  C      -8.491796     -5.226687      3.493289
  C      -7.385678     -4.363894      3.515390
  C      -7.544371     -2.921294      3.218604
  O      -8.625775     -2.443486      2.843933
  C      -6.345733     -2.117921      3.452762
  O      -5.209324     -2.535641      3.793306
  Br     -6.548453     -0.221765      3.229675
  N      -6.171316     -4.842874      3.841836
  C      -2.335024     -5.061271      5.698871
  C      -1.493626     -5.676662      6.658066
  C      -1.996000     -5.859986      7.941557
  C      -3.295664     -5.441682      8.254404
  C      -4.056847     -4.787346      7.285799
  C      -5.408154     -4.284796      7.650231
  O      -6.124738     -4.832832      8.469080
  C      -5.807424     -2.915785      7.075619
  O      -5.082571     -1.968352      7.031742
  Br     -7.732621     -2.802440      6.671338
  N      -3.589827     -4.583816      6.037312
  H      -3.655311     -4.145722     -0.803474
  H      -2.785403     -1.880655     -1.412943
  H      -2.116475     -0.285345      0.395923
  H      -6.861051     -8.144036      4.245921
  H      -9.151496     -7.254727      3.784094
  H      -9.472850     -4.814246      3.267832
  H      -0.497460     -6.015787      6.377255
  H      -1.379371     -6.333824      8.705974
  H      -3.720561     -5.581152      9.247198
  N      -2.936346     -2.289101      4.941046
  N      -2.039699     -2.249332      5.704612
  H      -1.654988     -3.163041      6.099766
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.305043018394
  N      -4.068548     -4.799707      1.917017
  C      -4.248966     -6.050881      1.230670
  C      -2.957775     -6.913541      1.255521
  N      -2.512035     -7.306030      2.566573
  C      -3.352078     -8.175417      3.349925
  C      -3.968898     -7.494516      4.591532
  N      -4.635048     -6.263781      4.274849
  Mo     -4.086427     -4.225176      3.928025
  N      -2.212353     -4.908168      4.349559
  C      -1.128801     -5.388817      3.531077
  C      -1.250585     -6.880231      3.108924
  H      -0.159669     -5.268576      4.048093
  H      -1.089948     -4.753885      2.634249
  H      -1.045575     -7.506409      3.991822
  H      -0.423633     -7.063849      2.394672
  H      -4.671888     -8.194357      5.077182
  H      -3.170742     -7.302287      5.326082
  H      -4.167998     -8.534861      2.704555
  H      -2.797536     -9.072466      3.692469
  H      -4.529047     -5.883162      0.176224
  H      -5.078527     -6.602216      1.692366
  H      -2.154995     -6.334793      0.773159
  H      -3.147652     -7.801701      0.617208
  C      -3.461681     -3.748765      1.329614
  C      -3.318717     -3.449112     -0.041180
  C      -2.804233     -2.206648     -0.362989
  C      -2.419205     -1.307253      0.645463
  C      -2.522964     -1.702670      1.975672
  C      -1.861344     -0.851847      3.029471
  O      -0.741414     -1.103934      3.436198
  C      -2.581453      0.457167      3.375532
  O      -3.480237      0.929942      2.745166
  Br     -1.796744      1.357982      4.937735
  N      -3.016292     -2.910666      2.314063
  C      -5.959508     -6.160760      4.068180
  C      -7.030138     -7.067896      4.065462
  C      -8.305029     -6.562895      3.791132
  C      -8.501503     -5.211635      3.504630
  C      -7.390238     -4.355255      3.518288
  C      -7.554862     -2.913176      3.224251
  O      -8.644607     -2.437233      2.868149
  C      -6.356219     -2.108572      3.445611
  O      -5.215335     -2.521838      3.781716
  Br     -6.589464     -0.214408      3.240153
  N      -6.173509     -4.834438      3.830981
  C      -2.336479     -5.058965      5.684669
  C      -1.484465     -5.668413      6.639782
  C      -1.974351     -5.847395      7.926079
  C      -3.272534     -5.431657      8.250663
  C      -4.046476     -4.785092      7.285840
  C      -5.396850     -4.291939      7.663701
  O      -6.097481     -4.838304      8.497699
  C      -5.819876     -2.933471      7.082533
  O      -5.113684     -1.974788      7.008004
  Br     -7.750501     -2.865663      6.703301
  N      -3.588406     -4.580252      6.033376
  H      -3.642969     -4.149662     -0.807957
  H      -2.700212     -1.910145     -1.408601
  H      -2.001652     -0.332873      0.397583
  H      -6.867188     -8.129381      4.247061
  H      -9.157793     -7.244208      3.797873
  H      -9.482639     -4.795490      3.288403
  H      -0.490609     -6.005547      6.349174
  H      -1.354677     -6.321982      8.687734
  H      -3.687590     -5.571165      9.247567
  N      -2.929120     -2.286628      4.916482
  N      -2.042251     -2.243239      5.691537
  H      -1.675415     -3.140931      6.120799
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.305612280366
  N      -4.072475     -4.806055      1.910372
  C      -4.249183     -6.057929      1.223984
  C      -2.957322     -6.917978      1.249954
  N      -2.513570     -7.306281      2.563306
  C      -3.351655     -8.176496      3.346971
  C      -3.965310     -7.494542      4.588339
  N      -4.631150     -6.263178      4.271987
  Mo     -4.086349     -4.221681      3.921429
  N      -2.210105     -4.910716      4.339373
  C      -1.125472     -5.393736      3.522700
  C      -1.249005     -6.884683      3.102192
  H      -0.157297     -5.269674      4.040404
  H      -1.086763     -4.760156      2.624918
  H      -1.043230     -7.512095      3.984011
  H      -0.424297     -7.070101      2.385552
  H      -4.667877     -8.192612      5.076866
  H      -3.165682     -7.301423      5.321178
  H      -4.168014     -8.536514      2.702507
  H      -2.795611     -9.072667      3.689645
  H      -4.530130     -5.891225      0.169599
  H      -5.078043     -6.611164      1.685329
  H      -2.153764     -6.340102      0.767945
  H      -3.144992     -7.807500      0.612793
  C      -3.463153     -3.756747      1.324313
  C      -3.305888     -3.460424     -0.046323
  C      -2.787606     -2.217632     -0.363023
  C      -2.409944     -1.318310      0.650222
  C      -2.526354     -1.712043      1.979544
  C      -1.868437     -0.858581      3.038660
  O      -0.726604     -1.077575      3.400891
  C      -2.624752      0.416117      3.429658
  O      -3.509677      0.905470      2.793061
  Br     -1.904613      1.252717      5.058039
  N      -3.026883     -2.918225      2.311320
  C      -5.955703     -6.160104      4.070330
  C      -7.025148     -7.069324      4.069061
  C      -8.300507     -6.565444      3.797030
  C      -8.499022     -5.214669      3.510719
  C      -7.389822     -4.355452      3.522971
  C      -7.557825     -2.913124      3.238052
  O      -8.647605     -2.438513      2.881522
  C      -6.362444     -2.104324      3.469074
  O      -5.216837     -2.518137      3.788893
  Br     -6.610590     -0.210578      3.306177
  N      -6.171519     -4.832911      3.833237
  C      -2.334925     -5.054834      5.674873
  C      -1.489635     -5.664245      6.635685
  C      -1.981888     -5.836806      7.920990
  C      -3.279072     -5.412697      8.243420
  C      -4.045533     -4.765231      7.273801
  C      -5.394125     -4.260734      7.643734
  O      -6.104125     -4.800926      8.472815
  C      -5.800607     -2.895405      7.060299
  O      -5.079028     -1.947811      6.988351
  Br     -7.729033     -2.794914      6.682493
  N      -3.585256     -4.569022      6.021107
  H      -3.625015     -4.161649     -0.814621
  H      -2.674563     -1.921120     -1.407597
  H      -1.988660     -0.344005      0.407857
  H      -6.860689     -8.130197      4.252410
  H      -9.152751     -7.247421      3.804201
  H      -9.480474     -4.798728      3.295325
  H      -0.496476     -6.007466      6.348747
  H      -1.363856     -6.310891      8.684360
  H      -3.696126     -5.545760      9.240169
  N      -2.899975     -2.279323      4.876626
  N      -2.025590     -2.239221      5.666101
  H      -1.691011     -3.141198      6.122423
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.305947174340
  N      -4.070729     -4.802497      1.908794
  C      -4.243105     -6.055056      1.220145
  C      -2.954836     -6.915496      1.247095
  N      -2.517144     -7.309244      2.562172
  C      -3.355975     -8.179718      3.341978
  C      -3.966446     -7.500736      4.584087
  N      -4.628121     -6.265137      4.272681
  Mo     -4.084395     -4.223562      3.926861
  N      -2.207749     -4.926855      4.336138
  C      -1.120885     -5.410403      3.519855
  C      -1.247015     -6.898563      3.099403
  H      -0.154339     -5.273488      4.036782
  H      -1.087292     -4.776857      2.621854
  H      -1.043444     -7.532031      3.977237
  H      -0.425663     -7.087229      2.379226
  H      -4.671058     -8.196890      5.071373
  H      -3.166506     -7.312210      5.317736
  H      -4.170751     -8.539103      2.695191
  H      -2.797803     -9.074023      3.686157
  H      -4.523580     -5.888830      0.165725
  H      -5.073714     -6.609793      1.678050
  H      -2.144039     -6.343614      0.770366
  H      -3.143486     -7.802443      0.606604
  C      -3.462537     -3.755828      1.325337
  C      -3.279896     -3.462424     -0.047563
  C      -2.765857     -2.217583     -0.364726
  C      -2.409502     -1.312534      0.655096
  C      -2.537841     -1.706309      1.983310
  C      -1.887849     -0.832761      3.035134
  O      -0.732886     -1.012526      3.372333
  C      -2.686075      0.415311      3.440479
  O      -3.615005      0.852799      2.832963
  Br     -1.947889      1.307701      5.036597
  N      -3.043685     -2.908707      2.310525
  C      -5.953249     -6.159761      4.079130
  C      -7.019035     -7.074720      4.081311
  C      -8.293421     -6.571924      3.806158
  C      -8.494062     -5.224394      3.511079
  C      -7.390269     -4.357659      3.522346
  C      -7.555476     -2.915283      3.247153
  O      -8.637611     -2.439603      2.874115
  C      -6.363395     -2.101251      3.504973
  O      -5.216419     -2.515509      3.814042
  Br     -6.618366     -0.208971      3.385901
  N      -6.170859     -4.830930      3.835826
  C      -2.335714     -5.070147      5.672355
  C      -1.504611     -5.685052      6.639162
  C      -1.998330     -5.854889      7.922801
  C      -3.293766     -5.417841      8.244639
  C      -4.044198     -4.761241      7.269323
  C      -5.385275     -4.231469      7.628328
  O      -6.107141     -4.745878      8.461344
  C      -5.769816     -2.858664      7.028810
  O      -5.025845     -1.926653      6.975577
  Br     -7.690570     -2.706792      6.636293
  N      -3.582724     -4.574218      6.016783
  H      -3.588225     -4.169383     -0.815428
  H      -2.645278     -1.925354     -1.409054
  H      -1.995088     -0.332856      0.421009
  H      -6.853275     -8.132827      4.276870
  H      -9.145606     -7.254046      3.813074
  H      -9.474275     -4.808247      3.289331
  H      -0.513023     -6.037196      6.353940
  H      -1.379789     -6.330256      8.685083
  H      -3.714158     -5.542611      9.240497
  N      -2.865783     -2.288202      4.856144
  N      -1.997604     -2.261821      5.653515
  H      -1.707284     -3.183636      6.130926
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.306497117646
  N      -4.079818     -4.803509      1.903159
  C      -4.251469     -6.057780      1.217269
  C      -2.961472     -6.916162      1.241411
  N      -2.517860     -7.308861      2.554729
  C      -3.357164     -8.174475      3.340479
  C      -3.964994     -7.490463      4.581257
  N      -4.628191     -6.255702      4.269117
  Mo     -4.088382     -4.211016      3.912127
  N      -2.212355     -4.919119      4.324880
  C      -1.126245     -5.402015      3.507355
  C      -1.249353     -6.891186      3.089462
  H      -0.158511     -5.264922      4.022318
  H      -1.094088     -4.769173      2.608771
  H      -1.041131     -7.522332      3.967862
  H      -0.428859     -7.076762      2.367679
  H      -4.668115     -8.185248      5.072887
  H      -3.163259     -7.299536      5.312313
  H      -4.172481     -8.536355      2.695987
  H      -2.799236     -9.067635      3.688299
  H      -4.534989     -5.892639      0.163424
  H      -5.080414     -6.611776      1.678492
  H      -2.154215     -6.342679      0.760714
  H      -3.150755     -7.804314      0.602716
  C      -3.459766     -3.761724      1.319276
  C      -3.265316     -3.474504     -0.051062
  C      -2.718392     -2.241873     -0.361785
  C      -2.348058     -1.345052      0.659018
  C      -2.515581     -1.722516      1.987033
  C      -1.887142     -0.849064      3.056655
  O      -0.717852     -0.988544      3.364636
  C      -2.713061      0.371523      3.478292
  O      -3.633482      0.811450      2.858802
  Br     -2.007810      1.249509      5.097166
  N      -3.048570     -2.915923      2.308548
  C      -5.953655     -6.152723      4.078494
  C      -7.019383     -7.067902      4.085638
  C      -8.296097     -6.568546      3.816313
  C      -8.500433     -5.220667      3.523435
  C      -7.396160     -4.354757      3.527359
  C      -7.568072     -2.913258      3.253513
  O      -8.655490     -2.440713      2.890966
  C      -6.379102     -2.094413      3.507294
  O      -5.226578     -2.503853      3.805302
  Br     -6.658977     -0.204920      3.413589
  N      -6.173714     -4.825908      3.831854
  C      -2.338737     -5.061811      5.659291
  C      -1.501039     -5.672983      6.624298
  C      -1.988696     -5.839842      7.909771
  C      -3.283545     -5.404325      8.236418
  C      -4.040281     -4.751471      7.263565
  C      -5.383690     -4.232319      7.630704
  O      -6.096778     -4.755127      8.466170
  C      -5.784456     -2.863411      7.035957
  O      -5.048813     -1.926402      6.962028
  Br     -7.711505     -2.732990      6.673312
  N      -3.583691     -4.564383      6.008759
  H      -3.579560     -4.176873     -0.820301
  H      -2.577203     -1.953890     -1.404942
  H      -1.901911     -0.379217      0.426670
  H      -6.851313     -8.125587      4.281772
  H      -9.146543     -7.252701      3.828154
  H      -9.482072     -4.804861      3.308032
  H      -0.510665     -6.024500      6.334892
  H      -1.368178     -6.314715      8.670740
  H      -3.699861     -5.530070      9.233891
  N      -2.859713     -2.281647      4.823905
  N      -2.002172     -2.241564      5.633683
  H      -1.730174     -3.147196      6.138540
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.306965919495
  N      -4.090704     -4.798172      1.900613
  C      -4.263264     -6.054195      1.218030
  C      -2.971835     -6.911329      1.236349
  N      -2.520885     -7.305920      2.546441
  C      -3.359635     -8.167686      3.337629
  C      -3.965538     -7.480813      4.578497
  N      -4.629398     -6.246145      4.268221
  Mo     -4.093713     -4.198471      3.904485
  N      -2.217662     -4.914818      4.317893
  C      -1.132711     -5.394007      3.497019
  C      -1.252800     -6.883292      3.078294
  H      -0.163437     -5.255491      4.009041
  H      -1.104197     -4.760500      2.598622
  H      -1.040007     -7.513962      3.956059
  H      -0.433870     -7.065945      2.354189
  H      -4.668227     -8.175045      5.071872
  H      -3.162239     -7.290828      5.308110
  H      -4.176057     -8.531895      2.695827
  H      -2.801452     -9.059973      3.687536
  H      -4.551685     -5.889714      0.165213
  H      -5.089789     -6.607974      1.683212
  H      -2.167840     -6.336119      0.752223
  H      -3.163189     -7.799084      0.597415
  C      -3.457195     -3.763331      1.315995
  C      -3.243301     -3.484563     -0.051234
  C      -2.657741     -2.268662     -0.358944
  C      -2.275760     -1.379279      0.661592
  C      -2.490688     -1.734516      1.989035
  C      -1.893546     -0.851321      3.068747
  O      -0.719440     -0.955222      3.376743
  C      -2.743226      0.355994      3.472835
  O      -3.661500      0.778751      2.837678
  Br     -2.063563      1.266028      5.086666
  N      -3.057205     -2.914227      2.307149
  C      -5.955294     -6.145305      4.079200
  C      -7.019386     -7.062336      4.090507
  C      -8.298432     -6.566844      3.824479
  C      -8.506690     -5.219256      3.532741
  C      -7.403458     -4.352257      3.531425
  C      -7.580770     -2.911075      3.260502
  O      -8.671042     -2.440445      2.903813
  C      -6.395339     -2.087299      3.517311
  O      -5.238045     -2.491108      3.806099
  Br     -6.698013     -0.200039      3.449925
  N      -6.177908     -4.820547      3.828299
  C      -2.342666     -5.061665      5.650189
  C      -1.497759     -5.672435      6.610508
  C      -1.978686     -5.839343      7.898543
  C      -3.271919     -5.404510      8.231384
  C      -4.035137     -4.751851      7.263457
  C      -5.378743     -4.240660      7.642475
  O      -6.081256     -4.769386      8.483598
  C      -5.796291     -2.876280      7.052258
  O      -5.070436     -1.932942      6.966145
  Br     -7.726690     -2.771507      6.703533
  N      -3.584856     -4.562675      6.006336
  H      -3.562099     -4.183787     -0.821394
  H      -2.491292     -1.990293     -1.401189
  H      -1.794961     -0.429999      0.430438
  H      -6.848459     -8.119165      4.289174
  H      -9.147241     -7.253071      3.840317
  H      -9.489890     -4.804609      3.321869
  H      -0.508921     -6.022535      6.314853
  H      -1.355283     -6.315228      8.656565
  H      -3.683615     -5.532324      9.230668
  N      -2.858503     -2.282601      4.809900
  N      -2.009628     -2.229653      5.630392
  H      -1.754629     -3.121165      6.154979
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.307414017732
  N      -4.098829     -4.792762      1.897001
  C      -4.273379     -6.049906      1.217097
  C      -2.981833     -6.907450      1.229596
  N      -2.525687     -7.305181      2.536750
  C      -3.364551     -8.163264      3.331784
  C      -3.966696     -7.474056      4.573628
  N      -4.630144     -6.238801      4.266567
  Mo     -4.096869     -4.188668      3.899160
  N      -2.222047     -4.914055      4.311098
  C      -1.138167     -5.391852      3.488064
  C      -1.257606     -6.880826      3.067560
  H      -0.168306     -5.252213      3.998632
  H      -1.111552     -4.758373      2.589489
  H      -1.043083     -7.512080      3.944625
  H      -0.439494     -7.062923      2.342610
  H      -4.669237     -8.167017      5.069208
  H      -3.160693     -7.286562      5.300920
  H      -4.183672     -8.526672      2.692808
  H      -2.807998     -9.056782      3.680948
  H      -4.566845     -5.885124      0.165528
  H      -5.097754     -6.603969      1.685339
  H      -2.179090     -6.331933      0.743713
  H      -3.175911     -7.793809      0.589466
  C      -3.451268     -3.765748      1.312544
  C      -3.209597     -3.499576     -0.050749
  C      -2.591369     -2.298107     -0.355543
  C      -2.210672     -1.411181      0.666020
  C      -2.469534     -1.746524      1.991849
  C      -1.911280     -0.844769      3.074883
  O      -0.730685     -0.891863      3.377524
  C      -2.807417      0.328411      3.472583
  O      -3.740371      0.712272      2.833697
  Br     -2.165280      1.277813      5.080571
  N      -3.065515     -2.911577      2.305074
  C      -5.956100     -6.138244      4.079143
  C      -7.018712     -7.056814      4.093060
  C      -8.299122     -6.562043      3.830698
  C      -8.509355     -5.214575      3.541232
  C      -7.407235     -4.346159      3.536530
  C      -7.586849     -2.904036      3.272304
  O      -8.677891     -2.432927      2.919392
  C      -6.403472     -2.077562      3.535658
  O      -5.242860     -2.479168      3.813578
  Br     -6.717691     -0.191593      3.495601
  N      -6.179908     -4.814232      3.826898
  C      -2.345536     -5.063181      5.642249
  C      -1.495654     -5.675573      6.597623
  C      -1.970880     -5.841619      7.888562
  C      -3.261236     -5.404066      8.226736
  C      -4.028440     -4.749757      7.263205
  C      -5.369749     -4.238217      7.651847
  O      -6.064521     -4.766375      8.499737
  C      -5.794496     -2.876790      7.061887
  O      -5.070746     -1.932700      6.968697
  Br     -7.726801     -2.780991      6.723100
  N      -3.584520     -4.560734      6.003934
  H      -3.526321     -4.198647     -0.822061
  H      -2.398631     -2.030833     -1.396154
  H      -1.705197     -0.473885      0.438249
  H      -6.846071     -8.113387      4.291489
  H      -9.147722     -7.248552      3.848816
  H      -9.493859     -4.800526      3.334762
  H      -0.508786     -6.026628      6.297144
  H      -1.344685     -6.318657      8.643529
  H      -3.668848     -5.531285      9.227884
  N      -2.849712     -2.283985      4.796692
  N      -2.010188     -2.222248      5.628098
  H      -1.772410     -3.104806      6.168192
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.307819817162
  N      -4.113462     -4.778843      1.897571
  C      -4.289435     -6.036498      1.219000
  C      -2.996941     -6.893074      1.222395
  N      -2.535056     -7.294855      2.526107
  C      -3.369508     -8.155068      3.322892
  C      -3.967142     -7.467946      4.568397
  N      -4.632503     -6.233155      4.267906
  Mo     -4.106742     -4.176508      3.905110
  N      -2.233410     -4.910001      4.309210
  C      -1.149384     -5.382938      3.482880
  C      -1.266153     -6.870420      3.056006
  H      -0.180128     -5.238527      3.992852
  H      -1.126935     -4.748383      2.584786
  H      -1.049206     -7.505463      3.929962
  H      -0.449110     -7.050614      2.329591
  H      -4.667253     -8.161251      5.067209
  H      -3.156842     -7.283755      5.291818
  H      -4.192317     -8.517403      2.687582
  H      -2.812193     -9.050303      3.665949
  H      -4.591993     -5.870206      0.169979
  H      -5.109102     -6.594582      1.690412
  H      -2.194893     -6.316955      0.735963
  H      -3.193185     -7.776981      0.579440
  C      -3.453017     -3.760712      1.313029
  C      -3.171504     -3.514604     -0.045326
  C      -2.517589     -2.330746     -0.351623
  C      -2.143537     -1.442218      0.669216
  C      -2.450422     -1.753933      1.993392
  C      -1.916753     -0.836124      3.066078
  O      -0.742761     -0.870166      3.401910
  C      -2.822534      0.343760      3.418827
  O      -3.750835      0.706545      2.761208
  Br     -2.211542      1.337499      5.014055
  N      -3.081561     -2.898146      2.302896
  C      -5.957694     -6.135320      4.080797
  C      -7.014016     -7.061336      4.094785
  C      -8.296902     -6.570259      3.835040
  C      -8.513273     -5.223729      3.548910
  C      -7.417088     -4.347599      3.544146
  C      -7.603241     -2.905637      3.286030
  O      -8.695771     -2.437398      2.935983
  C      -6.424407     -2.070714      3.555781
  O      -5.260442     -2.465120      3.825514
  Br     -6.753213     -0.186832      3.538522
  N      -6.187051     -4.811697      3.831659
  C      -2.352291     -5.065392      5.640456
  C      -1.495250     -5.681494      6.586462
  C      -1.962839     -5.852318      7.881373
  C      -3.250460     -5.416068      8.227206
  C      -4.023684     -4.758196      7.271253
  C      -5.364177     -4.249825      7.670456
  O      -6.049872     -4.780940      8.523736
  C      -5.797369     -2.889972      7.083938
  O      -5.073887     -1.944944      6.997111
  Br     -7.729324     -2.799310      6.744853
  N      -3.588377     -4.564217      6.010117
  H      -3.480745     -4.218139     -0.816156
  H      -2.292343     -2.082763     -1.390263
  H      -1.611523     -0.518726      0.445380
  H      -6.835235     -8.117267      4.290391
  H      -9.144193     -7.258584      3.852768
  H      -9.500815     -4.814929      3.345172
  H      -0.509819     -6.031399      6.280514
  H      -1.329626     -6.330584      8.629649
  H      -3.653113     -5.546503      9.230129
  N      -2.864773     -2.283018      4.806829
  N      -2.028170     -2.210048      5.642687
  H      -1.790706     -3.093078      6.180441
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.308293478456
  N      -4.120500     -4.774349      1.891534
  C      -4.297184     -6.032530      1.213907
  C      -3.005638     -6.890370      1.213671
  N      -2.541294     -7.294438      2.515732
  C      -3.376101     -8.152293      3.314305
  C      -3.968441     -7.463920      4.561537
  N      -4.633243     -6.228011      4.264199
  Mo     -4.109579     -4.169494      3.900274
  N      -2.236888     -4.910155      4.300225
  C      -1.154405     -5.383422      3.471983
  C      -1.271842     -6.870529      3.044595
  H      -0.184358     -5.238945      3.980428
  H      -1.132881     -4.749321      2.573599
  H      -1.053795     -7.506433      3.917610
  H      -0.455768     -7.050285      2.316973
  H      -4.667846     -8.156379      5.062407
  H      -3.155386     -7.281871      5.282391
  H      -4.201467     -8.512323      2.681026
  H      -2.820576     -9.049214      3.655783
  H      -4.602566     -5.865869      0.165646
  H      -5.116107     -6.590178      1.687177
  H      -2.203833     -6.314839      0.726183
  H      -3.204233     -7.773224      0.570174
  C      -3.445646     -3.763690      1.310253
  C      -3.130878     -3.535698     -0.042876
  C      -2.450565     -2.364390     -0.341944
  C      -2.087275     -1.472880      0.680513
  C      -2.434460     -1.765047      2.000183
  C      -1.936170     -0.824951      3.071147
  O      -0.758149     -0.800371      3.394528
  C      -2.894862      0.311619      3.424971
  O      -3.829927      0.640399      2.759076
  Br     -2.339281      1.326250      5.026763
  N      -3.090512     -2.896450      2.302354
  C      -5.958175     -6.130088      4.079202
  C      -7.012952     -7.057952      4.094368
  C      -8.296964     -6.567660      3.838840
  C      -8.515205     -5.220339      3.556768
  C      -7.420008     -4.342747      3.551626
  C      -7.609749     -2.899572      3.307052
  O      -8.703818     -2.430427      2.963542
  C      -6.433380     -2.063278      3.587115
  O      -5.265543     -2.455846      3.841577
  Br     -6.778117     -0.183081      3.613994
  N      -6.188392     -4.806327      3.832640
  C      -2.353363     -5.064867      5.631226
  C      -1.494278     -5.681727      6.575126
  C      -1.957514     -5.850365      7.871509
  C      -3.242546     -5.410176      8.221845
  C      -4.017626     -4.751556      7.267935
  C      -5.353809     -4.235602      7.672314
  O      -6.037346     -4.760360      8.530827
  C      -5.782998     -2.875098      7.083415
  O      -5.054944     -1.933801      6.994727
  Br     -7.714099     -2.777432      6.745741
  N      -3.587365     -4.560468      6.004677
  H      -3.429135     -4.243277     -0.814334
  H      -2.195993     -2.129132     -1.376778
  H      -1.537963     -0.558186      0.462557
  H      -6.832121     -8.113988      4.287076
  H      -9.143730     -7.256545      3.856814
  H      -9.503848     -4.811990      3.357890
  H      -0.510400     -6.033519      6.266521
  H      -1.322556     -6.329513      8.617710
  H      -3.641401     -5.537353      9.226641
  N      -2.851100     -2.280059      4.787142
  N      -2.026135     -2.210258      5.635338
  H      -1.812410     -3.089734      6.189380
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.308129147757
  N      -4.118209     -4.770359      1.886027
  C      -4.304441     -6.023373      1.202886
  C      -3.019761     -6.891252      1.203561
  N      -2.560746     -7.301924      2.507390
  C      -3.403072     -8.152806      3.306680
  C      -3.987649     -7.459247      4.556140
  N      -4.644302     -6.218590      4.258658
  Mo     -4.107869     -4.162454      3.893595
  N      -2.242619     -4.917318      4.294537
  C      -1.164135     -5.397871      3.465438
  C      -1.290377     -6.884423      3.039281
  H      -0.192506     -5.260765      3.973049
  H      -1.138077     -4.765265      2.566348
  H      -1.076726     -7.520987      3.912677
  H      -0.474095     -7.067692      2.312592
  H      -4.690214     -8.147276      5.058503
  H      -3.172372     -7.282245      5.275548
  H      -4.231651     -8.505141      2.673566
  H      -2.855566     -9.054811      3.647872
  H      -4.608372     -5.851561      0.155041
  H      -5.128356     -6.575033      1.674584
  H      -2.212344     -6.321357      0.718903
  H      -3.224590     -7.770805      0.557946
  C      -3.418255     -3.772510      1.309045
  C      -3.135713     -3.526631     -0.047444
  C      -2.427880     -2.370009     -0.336696
  C      -2.024195     -1.504030      0.694781
  C      -2.378060     -1.793690      2.014962
  C      -1.890989     -0.851997      3.090674
  O      -0.710338     -0.789670      3.395437
  C      -2.891151      0.237504      3.479515
  O      -3.848139      0.537732      2.831522
  Br     -2.358237      1.245373      5.090704
  N      -3.074225     -2.904426      2.303408
  C      -5.967472     -6.112476      4.068814
  C      -7.027171     -7.034973      4.081226
  C      -8.307624     -6.537470      3.823240
  C      -8.517538     -5.187155      3.543175
  C      -7.416689     -4.316311      3.543081
  C      -7.600432     -2.870781      3.310037
  O      -8.691421     -2.395097      2.965250
  C      -6.421843     -2.041475      3.602041
  O      -5.254515     -2.439825      3.848183
  Br     -6.766427     -0.161876      3.658766
  N      -6.188391     -4.787471      3.824243
  C      -2.357918     -5.070013      5.625325
  C      -1.499079     -5.689011      6.567724
  C      -1.958009     -5.852940      7.864858
  C      -3.239822     -5.406429      8.219551
  C      -4.015790     -4.746412      7.266926
  C      -5.347594     -4.224061      7.676153
  O      -6.025267     -4.738716      8.545115
  C      -5.778638     -2.868209      7.078953
  O      -5.052549     -1.925958      6.983151
  Br     -7.710852     -2.774510      6.751204
  N      -3.588946     -4.559164      6.001335
  H      -3.457021     -4.217485     -0.824266
  H      -2.179735     -2.128029     -1.371632
  H      -1.455992     -0.599583      0.483088
  H      -6.852097     -8.092333      4.271389
  H      -9.158158     -7.221517      3.837738
  H      -9.503760     -4.773648      3.344509
  H      -0.517827     -6.046190      6.257158
  H      -1.323321     -6.334650      8.609579
  H      -3.635676     -5.529839      9.225846
  N      -2.836587     -2.279282      4.777037
  N      -2.022960     -2.210466      5.635181
  H      -1.814288     -3.087661      6.197644
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.308985436513
  N      -4.135364     -4.756624      1.882915
  C      -4.323252     -6.013157      1.204228
  C      -3.039366     -6.882478      1.196221
  N      -2.572400     -7.295668      2.494511
  C      -3.412716     -8.146145      3.295118
  C      -3.991344     -7.454708      4.547076
  N      -4.648685     -6.213082      4.256890
  Mo     -4.115522     -4.154321      3.895362
  N      -2.248657     -4.915290      4.285805
  C      -1.173181     -5.392939      3.451154
  C      -1.300240     -6.878649      3.021924
  H      -0.199398     -5.256412      3.954863
  H      -1.151174     -4.758219      2.553365
  H      -1.082972     -7.517251      3.893036
  H      -0.486611     -7.060284      2.291876
  H      -4.692460     -8.143327      5.050846
  H      -3.172512     -7.280954      5.263261
  H      -4.244627     -8.495961      2.664826
  H      -2.865607     -9.050015      3.632058
  H      -4.632692     -5.842433      0.157677
  H      -5.144784     -6.564288      1.680640
  H      -2.234855     -6.312395      0.706908
  H      -3.248535     -7.761465      0.551086
  C      -3.425372     -3.764158      1.310211
  C      -3.054464     -3.565184     -0.036015
  C      -2.315678     -2.423844     -0.317333
  C      -1.958669     -1.534911      0.711078
  C      -2.377054     -1.791602      2.020480
  C      -1.933848     -0.822625      3.090655
  O      -0.761222     -0.731059      3.422913
  C      -2.960335      0.261405      3.425234
  O      -3.897711      0.539457      2.737758
  Br     -2.492796      1.311036      5.032632
  N      -3.091872     -2.891761      2.305135
  C      -5.972344     -6.107337      4.070184
  C      -7.030264     -7.031813      4.082470
  C      -8.312457     -6.534758      3.831124
  C      -8.525140     -5.183418      3.558542
  C      -7.425624     -4.310796      3.558294
  C      -7.612505     -2.863945      3.337502
  O      -8.705222     -2.386993      3.000295
  C      -6.435307     -2.033823      3.636217
  O      -5.264819     -2.430537      3.870028
  Br     -6.791293     -0.157444      3.727258
  N      -6.195370     -4.781888      3.831294
  C      -2.358209     -5.072714      5.616006
  C      -1.493191     -5.695071      6.551019
  C      -1.944371     -5.862967      7.850706
  C      -3.223669     -5.416888      8.214028
  C      -4.005468     -4.753686      7.268460
  C      -5.334523     -4.232866      7.689618
  O      -6.003567     -4.749042      8.564493
  C      -5.773379     -2.877558      7.097478
  O      -5.050269     -1.933391      6.999094
  Br     -7.707400     -2.790870      6.779186
  N      -3.586704     -4.562381      6.000629
  H      -3.340841     -4.273593     -0.811823
  H      -2.008977     -2.210941     -1.345058
  H      -1.369765     -0.641932      0.505946
  H      -6.852783     -8.089704      4.267560
  H      -9.162343     -7.219716      3.845640
  H      -9.512935     -4.770308      3.366373
  H      -0.513875     -6.051352      6.233396
  H      -1.305280     -6.347287      8.590041
  H      -3.613744     -5.543072      9.222345
  N      -2.835092     -2.279987      4.776835
  N      -2.021186     -2.211898      5.635717
  H      -1.822745     -3.086638      6.203066
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.297537570845
  N      -4.146942     -4.747055      1.873216
  C      -4.330222     -6.005683      1.196864
  C      -3.043718     -6.872944      1.188647
  N      -2.574379     -7.288695      2.484851
  C      -3.411364     -8.140560      3.285632
  C      -3.987670     -7.452596      4.539657
  N      -4.646927     -6.211297      4.252022
  Mo     -4.122162     -4.149963      3.890936
  N      -2.252052     -4.911228      4.279124
  C      -1.175051     -5.387312      3.444467
  C      -1.301098     -6.872094      3.011286
  H      -0.201184     -5.248272      3.947541
  H      -1.154306     -4.750749      2.547853
  H      -1.082457     -7.513908      3.879904
  H      -0.487778     -7.051923      2.279966
  H      -4.686634     -8.144169      5.041905
  H      -3.168261     -7.279795      5.255782
  H      -4.244427     -8.491083      2.656882
  H      -2.861888     -9.044042      3.620739
  H      -4.638886     -5.838518      0.149386
  H      -5.150757     -6.559481      1.672651
  H      -2.238207     -6.303261      0.699878
  H      -3.253164     -7.751069      0.541775
  C      -3.430161     -3.758975      1.305244
  C      -3.013579     -3.568264     -0.030108
  C      -2.263260     -2.432070     -0.304421
  C      -1.923008     -1.542179      0.724593
  C      -2.366395     -1.794836      2.024058
  C      -1.945075     -0.814932      3.084695
  O      -0.828774     -0.663666      3.428395
  C      -2.952180      0.212984      3.395694
  O      -3.845568      0.455021      2.729894
  Br     -2.483435      1.248866      4.976254
  N      -3.104478     -2.886823      2.302198
  C      -5.974228     -6.106282      4.080186
  C      -7.029179     -7.035179      4.102619
  C      -8.314795     -6.541034      3.857854
  C      -8.531659     -5.191654      3.581738
  C      -7.435319     -4.312631      3.573146
  C      -7.624260     -2.866089      3.356518
  O      -8.716955     -2.388723      3.019794
  C      -6.446390     -2.034425      3.662999
  O      -5.272916     -2.428716      3.882277
  Br     -6.801966     -0.160957      3.783865
  N      -6.200432     -4.779873      3.839222
  C      -2.363778     -5.068540      5.610678
  C      -1.500103     -5.692645      6.545575
  C      -1.950502     -5.862087      7.845187
  C      -3.230455     -5.414588      8.207506
  C      -4.008437     -4.750113      7.260789
  C      -5.334777     -4.228472      7.682842
  O      -6.000702     -4.741959      8.560024
  C      -5.777155     -2.874636      7.087306
  O      -5.056245     -1.929913      6.992064
  Br     -7.710551     -2.782461      6.776846
  N      -3.591998     -4.559173      5.992931
  H      -3.292566     -4.274300     -0.807449
  H      -1.940294     -2.223016     -1.324196
  H      -1.329533     -0.650072      0.527109
  H      -6.848173     -8.091821      4.292343
  H      -9.164379     -7.227714      3.879571
  H      -9.522369     -4.782075      3.393305
  H      -0.520242     -6.048012      6.227112
  H      -1.309259     -6.343841      8.584356
  H      -3.621831     -5.538692      9.215065
  N      -2.847269     -2.280965      4.768390
  N      -2.042498     -2.207135      5.628633
  H      -1.869974     -3.077561      6.194686
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.309235359488
  N      -4.150522     -4.752468      1.867236
  C      -4.334436     -6.012375      1.193528
  C      -3.047537     -6.880235      1.185886
  N      -2.576417     -7.292339      2.482366
  C      -3.413084     -8.142752      3.286776
  C      -3.989828     -7.451270      4.539580
  N      -4.649034     -6.210956      4.250418
  Mo     -4.122544     -4.149518      3.886495
  N      -2.252463     -4.911312      4.272381
  C      -1.176905     -5.387719      3.437312
  C      -1.303472     -6.873617      3.006921
  H      -0.202200     -5.250588      3.939433
  H      -1.155783     -4.752820      2.539510
  H      -1.083944     -7.512506      3.877516
  H      -0.490271     -7.054332      2.275833
  H      -4.688877     -8.141697      5.043776
  H      -3.169826     -7.277036      5.254557
  H      -4.246957     -8.495192      2.660161
  H      -2.863717     -9.045971      3.623017
  H      -4.642967     -5.846379      0.145758
  H      -5.154609     -6.565058      1.670929
  H      -2.243928     -6.309555      0.694645
  H      -3.256990     -7.759708      0.541074
  C      -3.428815     -3.767965      1.299974
  C      -2.998097     -3.575430     -0.028654
  C      -2.241638     -2.440402     -0.296355
  C      -1.903616     -1.552820      0.733467
  C      -2.358933     -1.806567      2.026793
  C      -1.946542     -0.827237      3.097565
  O      -0.782184     -0.706495      3.433668
  C      -2.984116      0.243218      3.406961
  O      -3.913956      0.513721      2.700518
  Br     -2.519300      1.289575      5.005559
  N      -3.104680     -2.895245      2.299096
  C      -5.975976     -6.104686      4.079040
  C      -7.032566     -7.031108      4.101816
  C      -8.318384     -6.536668      3.856797
  C      -8.534268     -5.187220      3.582033
  C      -7.436923     -4.310349      3.573408
  C      -7.628147     -2.863758      3.357623
  O      -8.723118     -2.387224      3.025032
  C      -6.450912     -2.031581      3.665842
  O      -5.275569     -2.426933      3.881211
  Br     -6.815615     -0.154524      3.799812
  N      -6.201076     -4.778071      3.838426
  C      -2.361590     -5.067082      5.604365
  C      -1.494191     -5.687225      6.538336
  C      -1.943047     -5.854093      7.839745
  C      -3.222657     -5.408040      8.203451
  C      -4.005448     -4.746956      7.258123
  C      -5.332937     -4.230583      7.686024
  O      -5.992185     -4.744837      8.568748
  C      -5.783632     -2.881618      7.093357
  O      -5.066485     -1.936835      6.983088
  Br     -7.722062     -2.801082      6.797288
  N      -3.590104     -4.557433      5.988718
  H      -3.274234     -4.277889     -0.808233
  H      -1.911023     -2.230385     -1.311267
  H      -1.304685     -0.662050      0.541342
  H      -6.852146     -8.087658      4.290975
  H      -9.168296     -7.222735      3.878511
  H      -9.525507     -4.777748      3.394565
  H      -0.514291     -6.040778      6.218688
  H      -1.301303     -6.333324      8.579819
  H      -3.612078     -5.532088      9.212277
  N      -2.842048     -2.276179      4.758624
  N      -2.032057     -2.202760      5.623356
  H      -1.853887     -3.083373      6.203718
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.297971894086
  N      -4.147115     -4.761014      1.861617
  C      -4.333793     -6.020678      1.188931
  C      -3.050661     -6.890547      1.182238
  N      -2.579933     -7.301757      2.479304
  C      -3.419401     -8.147948      3.286126
  C      -3.995335     -7.452334      4.537387
  N      -4.653834     -6.212182      4.246972
  Mo     -4.118827     -4.153712      3.882516
  N      -2.251759     -4.915052      4.265717
  C      -1.179115     -5.393653      3.429056
  C      -1.308511     -6.880354      3.003289
  H      -0.203391     -5.259485      3.929400
  H      -1.158011     -4.760403      2.530291
  H      -1.088862     -7.515811      3.875801
  H      -0.495755     -7.063038      2.273023
  H      -4.694391     -8.140154      5.045299
  H      -3.175021     -7.276089      5.250892
  H      -4.252845     -8.499339      2.659208
  H      -2.873332     -9.051685      3.623942
  H      -4.643463     -5.853903      0.141702
  H      -5.154707     -6.569864      1.667944
  H      -2.246872     -6.322783      0.689553
  H      -3.261740     -7.770588      0.539838
  C      -3.418660     -3.781444      1.292950
  C      -2.981125     -3.595245     -0.034748
  C      -2.217411     -2.466504     -0.298675
  C      -1.886713     -1.572264      0.732431
  C      -2.354982     -1.817129      2.025281
  C      -1.964431     -0.831166      3.105868
  O      -0.752988     -0.740069      3.441903
  C      -3.063302      0.269598      3.441624
  O      -3.923978      0.508887      2.728827
  Br     -2.775558      1.388242      5.114859
  N      -3.100128     -2.901568      2.290776
  C      -5.978273     -6.100521      4.073037
  C      -7.036489     -7.019740      4.094268
  C      -8.318091     -6.518111      3.852859
  C      -8.530116     -5.166801      3.583488
  C      -7.429380     -4.299159      3.574410
  C      -7.617563     -2.850671      3.365168
  O      -8.710722     -2.369822      3.040313
  C      -6.441575     -2.025054      3.665745
  O      -5.269407     -2.425851      3.879469
  Br     -6.804890     -0.151526      3.790027
  N      -6.198843     -4.775364      3.836136
  C      -2.355607     -5.069061      5.596662
  C      -1.485015     -5.687028      6.529683
  C      -1.928126     -5.853133      7.832214
  C      -3.205293     -5.406922      8.201120
  C      -3.993517     -4.745195      7.258829
  C      -5.321615     -4.228136      7.692250
  O      -5.982988     -4.752463      8.571825
  C      -5.773385     -2.864900      7.106445
  O      -5.042700     -1.883896      7.002388
  Br     -7.723275     -2.810078      6.799270
  N      -3.582219     -4.557796      5.986198
  H      -3.250603     -4.300789     -0.818908
  H      -1.869201     -2.268013     -1.317401
  H      -1.284867     -0.685206      0.543332
  H      -6.859797     -8.077092      4.279532
  H      -9.168547     -7.198797      3.875270
  H      -9.518945     -4.752454      3.401911
  H      -0.507390     -6.043858      6.208245
  H      -1.284726     -6.335114      8.569160
  H      -3.591453     -5.531460      9.211301
  N      -2.834992     -2.281719      4.757227
  N      -2.033814     -2.208968      5.616055
  H      -1.837261     -3.060192      6.169685
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.305800616587
  N      -4.148176     -4.756381      1.866941
  C      -4.335423     -6.014446      1.190100
  C      -3.053057     -6.884488      1.181101
  N      -2.584707     -7.294138      2.479895
  C      -3.423564     -8.144097      3.283021
  C      -3.998974     -7.450796      4.535378
  N      -4.655144     -6.208756      4.247894
  Mo     -4.118996     -4.148698      3.889858
  N      -2.252183     -4.913250      4.268341
  C      -1.180161     -5.391466      3.429993
  C      -1.310919     -6.877622      3.002939
  H      -0.204748     -5.257169      3.930974
  H      -1.159069     -4.758110      2.531544
  H      -1.091553     -7.514622      3.874394
  H      -0.499391     -7.060592      2.270829
  H      -4.699474     -8.137221      5.043060
  H      -3.177795     -7.276753      5.248249
  H      -4.257078     -8.493158      2.654984
  H      -2.877158     -9.048701      3.617864
  H      -4.646172     -5.843534      0.143726
  H      -5.156406     -6.564185      1.668603
  H      -2.250172     -6.314941      0.689549
  H      -3.262680     -7.764176      0.537736
  C      -3.414612     -3.779312      1.302556
  C      -2.976193     -3.602356     -0.025060
  C      -2.210439     -2.479894     -0.287892
  C      -1.883764     -1.582137      0.744398
  C      -2.353180     -1.816383      2.033991
  C      -1.957242     -0.825217      3.095722
  O      -0.806366     -0.698505      3.442423
  C      -3.037552      0.248250      3.403233
  O      -3.946721      0.477942      2.662076
  Br     -2.788899      1.398014      5.042840
  N      -3.100213     -2.895936      2.299369
  C      -5.977861     -6.094754      4.069196
  C      -7.037526     -7.013547      4.083945
  C      -8.316524     -6.509644      3.842178
  C      -8.525936     -5.155989      3.578302
  C      -7.425665     -4.289733      3.574703
  C      -7.613278     -2.839936      3.372186
  O      -8.704330     -2.356831      3.050106
  C      -6.437749     -2.018924      3.672029
  O      -5.268708     -2.421956      3.883518
  Br     -6.793629     -0.153069      3.795741
  N      -6.197123     -4.767828      3.837745
  C      -2.353097     -5.069068      5.598669
  C      -1.480742     -5.687609      6.527831
  C      -1.920796     -5.854088      7.830614
  C      -3.196449     -5.409044      8.204025
  C      -3.989196     -4.747593      7.265066
  C      -5.316177     -4.235489      7.704308
  O      -5.964251     -4.752213      8.590089
  C      -5.782119     -2.891930      7.119155
  O      -5.091326     -1.962178      6.998443
  Br     -7.710952     -2.832903      6.829625
  N      -3.579965     -4.558310      5.991780
  H      -3.243446     -4.312871     -0.807331
  H      -1.853537     -2.289502     -1.306419
  H      -1.280531     -0.699424      0.556858
  H      -6.862334     -8.072194      4.265357
  H      -9.167536     -7.189431      3.859845
  H      -9.512875     -4.739249      3.396490
  H      -0.503647     -6.043199      6.203800
  H      -1.275826     -6.337087      8.565864
  H      -3.578082     -5.536957      9.215384
  N      -2.835688     -2.273115      4.766066
  N      -2.038597     -2.208584      5.630563
  H      -1.842960     -3.058843      6.191990
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.299165041393
  N      -4.152613     -4.754054      1.868330
  C      -4.336645     -6.012895      1.191202
  C      -3.050392     -6.880467      1.181490
  N      -2.579312     -7.290743      2.478896
  C      -3.416511     -8.142313      3.282118
  C      -3.994255     -7.451225      4.534602
  N      -4.654822     -6.210391      4.247112
  Mo     -4.124938     -4.148403      3.890663
  N      -2.255135     -4.909277      4.268671
  C      -1.181606     -5.383209      3.431242
  C      -1.306922     -6.869685      3.003042
  H      -0.205486     -5.248937      3.932056
  H      -1.161731     -4.748061      2.533450
  H      -1.085235     -7.505951      3.875091
  H      -0.493401     -7.048521      2.271626
  H      -4.691866     -8.143202      5.039829
  H      -3.173696     -7.275034      5.249216
  H      -4.249509     -8.493928      2.654161
  H      -2.867630     -9.046291      3.618146
  H      -4.645553     -5.844572      0.143619
  H      -5.156613     -6.565311      1.669008
  H      -2.248776     -6.307979      0.689513
  H      -3.259321     -7.760491      0.536859
  C      -3.421639     -3.776469      1.305165
  C      -2.979115     -3.592929     -0.018408
  C      -2.212862     -2.468372     -0.283306
  C      -1.885621     -1.571905      0.746639
  C      -2.360361     -1.807581      2.035892
  C      -1.963533     -0.810746      3.094885
  O      -0.841470     -0.650447      3.460016
  C      -3.006371      0.231168      3.366206
  O      -3.950544      0.501365      2.619783
  Br     -2.604813      1.279270      4.988041
  N      -3.109356     -2.893014      2.303979
  C      -5.980924     -6.103286      4.069504
  C      -7.042429     -7.027282      4.083072
  C      -8.327732     -6.530362      3.841430
  C      -8.540561     -5.176286      3.578871
  C      -7.439485     -4.302801      3.577098
  C      -7.632248     -2.852867      3.375852
  O      -8.730734     -2.375201      3.053343
  C      -6.452167     -2.024733      3.682676
  O      -5.278969     -2.424644      3.891916
  Br     -6.809661     -0.151820      3.822733
  N      -6.204146     -4.774567      3.839017
  C      -2.358156     -5.067231      5.600865
  C      -1.485034     -5.685723      6.530816
  C      -1.929571     -5.855168      7.833044
  C      -3.208979     -5.412453      8.201702
  C      -3.998340     -4.751226      7.260870
  C      -5.322731     -4.237131      7.694967
  O      -5.983460     -4.759510      8.577497
  C      -5.764643     -2.879543      7.106880
  O      -5.010193     -1.883624      6.993091
  Br     -7.716342     -2.808206      6.809797
  N      -3.587057     -4.559621      5.990487
  H      -3.244359     -4.302484     -0.801016
  H      -1.857639     -2.276351     -1.297411
  H      -1.280101     -0.686062      0.556446
  H      -6.863878     -8.086650      4.262481
  H      -9.178716     -7.216832      3.858000
  H      -9.531397     -4.763885      3.397154
  H      -0.506081     -6.037657      6.207402
  H      -1.286417     -6.336688      8.570985
  H      -3.593841     -5.540194      9.211340
  N      -2.848370     -2.275868      4.766846
  N      -2.032790     -2.201241      5.654162
  H      -1.841833     -3.088125      6.247603
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.300737353948
  N      -4.158196     -4.755214      1.868190
  C      -4.340825     -6.014744      1.193420
  C      -3.052131     -6.880421      1.185956
  N      -2.580840     -7.288118      2.482752
  C      -3.416169     -8.139534      3.285904
  C      -3.994063     -7.449354      4.539030
  N      -4.655117     -6.208317      4.250393
  Mo     -4.129934     -4.146621      3.889597
  N      -2.257442     -4.904245      4.266920
  C      -1.182989     -5.379603      3.430190
  C      -1.307404     -6.867603      3.003957
  H      -0.207837     -5.241078      3.930303
  H      -1.164228     -4.746113      2.531120
  H      -1.086104     -7.503655      3.876359
  H      -0.495242     -7.049125      2.272149
  H      -4.691790     -8.140596      5.043869
  H      -3.173866     -7.273344      5.253650
  H      -4.248992     -8.491326      2.657452
  H      -2.866719     -9.042552      3.622061
  H      -4.651152     -5.846672      0.146456
  H      -5.160448     -6.566640      1.671877
  H      -2.249003     -6.309998      0.694332
  H      -3.259672     -7.761438      0.543048
  C      -3.426944     -3.777847      1.304066
  C      -2.979893     -3.586093     -0.019293
  C      -2.212480     -2.458923     -0.288144
  C      -1.882190     -1.562581      0.736669
  C      -2.361767     -1.803270      2.031893
  C      -1.961539     -0.802488      3.097750
  O      -0.743188     -0.646936      3.449172
  C      -3.007517      0.248506      3.362103
  O      -3.912472      0.544709      2.667187
  Br     -2.475123      1.190956      4.959000
  N      -3.116251     -2.893185      2.300603
  C      -5.983844     -6.103791      4.071404
  C      -7.045517     -7.031329      4.086983
  C      -8.332625     -6.538573      3.842879
  C      -8.547693     -5.186820      3.577486
  C      -7.446622     -4.308757      3.575782
  C      -7.640882     -2.858293      3.373400
  O      -8.741612     -2.380942      3.049639
  C      -6.459580     -2.024962      3.684302
  O      -5.283644     -2.424194      3.892337
  Br     -6.823671     -0.145210      3.835457
  N      -6.208033     -4.775507      3.838442
  C      -2.359461     -5.059475      5.599230
  C      -1.483157     -5.675937      6.530552
  C      -1.925596     -5.842010      7.834643
  C      -3.205503     -5.399243      8.201949
  C      -3.995153     -4.744342      7.259204
  C      -5.323355     -4.238704      7.695771
  O      -5.971997     -4.751768      8.590036
  C      -5.799218     -2.913131      7.093798
  O      -5.100068     -1.965741      6.962051
  Br     -7.733549     -2.848743      6.818613
  N      -3.587171     -4.554265      5.988578
  H      -3.244169     -4.295566     -0.802628
  H      -1.861059     -2.265909     -1.301897
  H      -1.274982     -0.674422      0.541990
  H      -6.865798     -8.090011      4.269358
  H      -9.184035     -7.227698      3.859548
  H      -9.539874     -4.776549      3.393261
  H      -0.503538     -6.027155      6.206101
  H      -1.281225     -6.319883      8.572967
  H      -3.591644     -5.524372      9.211842
  N      -2.851670     -2.273323      4.764171
  N      -2.032718     -2.179742      5.641525
  H      -1.858445     -3.076093      6.259589
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.304212913939
  N      -4.152698     -4.757593      1.867324
  C      -4.338009     -6.016520      1.190688
  C      -3.054924     -6.884827      1.182493
  N      -2.585680     -7.293804      2.480910
  C      -3.422752     -8.142255      3.286026
  C      -3.997772     -7.449124      4.537284
  N      -4.655420     -6.208515      4.249903
  Mo     -4.121907     -4.147815      3.890210
  N      -2.253671     -4.910495      4.265343
  C      -1.181561     -5.388567      3.426413
  C      -1.312140     -6.875183      3.001248
  H      -0.206208     -5.251876      3.925729
  H      -1.162203     -4.755716      2.527971
  H      -1.091799     -7.511162      3.873009
  H      -0.501567     -7.058973      2.268789
  H      -4.696693     -8.136092      5.045104
  H      -3.177104     -7.273010      5.249718
  H      -4.255889     -8.493416      2.658633
  H      -2.875091     -9.044962      3.622408
  H      -4.647863     -5.846501      0.144372
  H      -5.159039     -6.567327      1.668095
  H      -2.250639     -6.316737      0.691539
  H      -3.264374     -7.764357      0.539351
  C      -3.418615     -3.782458      1.305200
  C      -2.966885     -3.597087     -0.017413
  C      -2.196878     -2.473452     -0.277080
  C      -1.871587     -1.581757      0.755737
  C      -2.354314     -1.820505      2.040252
  C      -1.965449     -0.833419      3.109269
  O      -0.785390     -0.712399      3.446416
  C      -3.040749      0.248804      3.397330
  O      -3.937872      0.496306      2.663451
  Br     -2.723041      1.346711      5.007787
  N      -3.106203     -2.899592      2.300081
  C      -5.979342     -6.097384      4.072303
  C      -7.039216     -7.016933      4.087511
  C      -8.318414     -6.515119      3.844967
  C      -8.529354     -5.163952      3.580681
  C      -7.431328     -4.293896      3.577742
  C      -7.620417     -2.845078      3.377266
  O      -8.709523     -2.363736      3.056821
  C      -6.444520     -2.018987      3.684663
  O      -5.275184     -2.421951      3.891368
  Br     -6.801201     -0.145956      3.837141
  N      -6.201285     -4.768865      3.839781
  C      -2.352793     -5.066499      5.596299
  C      -1.479822     -5.684073      6.523203
  C      -1.915876     -5.852628      7.826574
  C      -3.192095     -5.409471      8.202436
  C      -3.983923     -4.749024      7.262663
  C      -5.314322     -4.238257      7.696570
  O      -5.962964     -4.756930      8.582579
  C      -5.786150     -2.890674      7.104037
  O      -5.092429     -1.948973      6.985783
  Br     -7.723196     -2.837224      6.808886
  N      -3.577471     -4.558703      5.990532
  H      -3.231246     -4.303956     -0.799655
  H      -1.839314     -2.279604     -1.287549
  H      -1.263553     -0.699220      0.572711
  H      -6.864044     -8.074972      4.268970
  H      -9.168802     -7.196441      3.861662
  H      -9.516911     -4.748613      3.397974
  H      -0.503094     -6.037609      6.196285
  H      -1.267949     -6.334164      8.559413
  H      -3.573451     -5.537809      9.213390
  N      -2.843299     -2.275103      4.758724
  N      -2.070165     -2.186393      5.589332
  H      -1.891997     -3.034054      6.173699
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.300226252029
  N      -4.154572     -4.763206      1.850775
  C      -4.345251     -6.026697      1.183946
  C      -3.060365     -6.900432      1.178439
  N      -2.585877     -7.302100      2.477638
  C      -3.425784     -8.146511      3.288431
  C      -4.002400     -7.444907      4.538525
  N      -4.657350     -6.202832      4.242984
  Mo     -4.119240     -4.146797      3.875068
  N      -2.244657     -4.912960      4.252811
  C      -1.175738     -5.393174      3.412662
  C      -1.308601     -6.882905      2.992971
  H      -0.195047     -5.264168      3.908187
  H      -1.154882     -4.761339      2.511917
  H      -1.085954     -7.512144      3.869900
  H      -0.498507     -7.070051      2.259026
  H      -4.705233     -8.132973      5.044231
  H      -3.182859     -7.268825      5.255141
  H      -4.261289     -8.499513      2.663703
  H      -2.880263     -9.051314      3.630776
  H      -4.652927     -5.864175      0.134503
  H      -5.167825     -6.569449      1.668493
  H      -2.259722     -6.332437      0.678301
  H      -3.274353     -7.785905      0.540770
  C      -3.411330     -3.790261      1.287443
  C      -2.950819     -3.600464     -0.026862
  C      -2.173482     -2.480919     -0.276758
  C      -1.848607     -1.590688      0.753707
  C      -2.346423     -1.828005      2.032201
  C      -2.005447     -0.840140      3.129156
  O      -0.888602     -0.718407      3.484424
  C      -3.097173      0.248403      3.417845
  O      -3.935724      0.485231      2.604210
  Br     -2.917151      1.394921      5.076165
  N      -3.101897     -2.908326      2.288760
  C      -5.982204     -6.089085      4.065294
  C      -7.043832     -7.002719      4.084521
  C      -8.326704     -6.501447      3.841632
  C      -8.534931     -5.146906      3.574574
  C      -7.429713     -4.284917      3.571286
  C      -7.617091     -2.834454      3.367000
  O      -8.712619     -2.347787      3.051618
  C      -6.435674     -2.013438      3.680420
  O      -5.262636     -2.421132      3.882507
  Br     -6.794797     -0.133161      3.837630
  N      -6.197701     -4.762655      3.830704
  C      -2.346245     -5.064361      5.583323
  C      -1.467213     -5.679978      6.514048
  C      -1.908466     -5.838128      7.819342
  C      -3.186987     -5.391870      8.190155
  C      -3.984695     -4.736697      7.251170
  C      -5.306867     -4.222715      7.707630
  O      -5.950157     -4.742049      8.598565
  C      -5.784376     -2.896786      7.118376
  O      -5.083423     -1.942656      6.977694
  Br     -7.736014     -2.849197      6.885766
  N      -3.575357     -4.552196      5.974497
  H      -3.209079     -4.303522     -0.815590
  H      -1.807138     -2.285066     -1.286575
  H      -1.241562     -0.706417      0.572130
  H      -6.868810     -8.061885      4.268959
  H      -9.177956     -7.183154      3.863191
  H      -9.523943     -4.729558      3.393140
  H      -0.488712     -6.031232      6.186680
  H      -1.265744     -6.313824      8.561703
  H      -3.567377     -5.510140      9.205481
  N      -2.821939     -2.285068      4.761134
  N      -1.987640     -2.223647      5.671296
  H      -1.793680     -3.104612      6.239563
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.307345958005
  N      -4.155954     -4.756093      1.869208
  C      -4.338046     -6.013796      1.188429
  C      -3.054091     -6.880146      1.181246
  N      -2.587186     -7.289650      2.481883
  C      -3.425003     -8.141140      3.283442
  C      -4.000589     -7.450241      4.535400
  N      -4.657846     -6.206932      4.248776
  Mo     -4.125502     -4.145039      3.891355
  N      -2.255862     -4.908347      4.264832
  C      -1.183479     -5.385981      3.425826
  C      -1.312597     -6.872100      3.002486
  H      -0.206959     -5.249730      3.924513
  H      -1.164503     -4.751880      2.528004
  H      -1.090668     -7.508213      3.873993
  H      -0.501761     -7.053269      2.268699
  H      -4.699432     -8.139477      5.040813
  H      -3.181254     -7.274505      5.250449
  H      -4.255543     -8.491959      2.652924
  H      -2.876221     -9.043790      3.621484
  H      -4.646694     -5.843162      0.141364
  H      -5.159531     -6.565059      1.664916
  H      -2.250249     -6.310769      0.691260
  H      -3.261499     -7.760384      0.537345
  C      -3.416606     -3.782585      1.310981
  C      -2.963385     -3.601777     -0.014375
  C      -2.191151     -2.482742     -0.268420
  C      -1.872037     -1.583768      0.770084
  C      -2.359476     -1.812892      2.054069
  C      -1.974854     -0.802832      3.110324
  O      -0.812971     -0.609448      3.457399
  C      -3.047061      0.227450      3.356002
  O      -3.965735      0.467497      2.603220
  Br     -2.713367      1.301506      4.968709
  N      -3.113697     -2.895547      2.310018
  C      -5.981490     -6.096596      4.070584
  C      -7.043244     -7.016639      4.083362
  C      -8.324176     -6.516591      3.841528
  C      -8.535605     -5.161561      3.579511
  C      -7.434343     -4.292621      3.580761
  C      -7.625820     -2.843853      3.383307
  O      -8.719770     -2.364557      3.057860
  C      -6.449149     -2.017839      3.692372
  O      -5.278752     -2.418875      3.895678
  Br     -6.810723     -0.155165      3.835921
  N      -6.203460     -4.768197      3.841319
  C      -2.354341     -5.066674      5.595828
  C      -1.480804     -5.687903      6.522762
  C      -1.916782     -5.857848      7.824100
  C      -3.194758     -5.413646      8.201580
  C      -3.986366     -4.751487      7.262400
  C      -5.312648     -4.240530      7.698405
  O      -5.965343     -4.752576      8.588735
  C      -5.778900     -2.897068      7.094393
  O      -5.056696     -1.928167      6.959830
  Br     -7.719283     -2.820745      6.827915
  N      -3.579565     -4.559646      5.990412
  H      -3.223828     -4.312363     -0.801662
  H      -1.824363     -2.294212     -1.283269
  H      -1.265133     -0.699309      0.589438
  H      -6.867122     -8.075979      4.263138
  H      -9.174223     -7.200311      3.856423
  H      -9.522773     -4.744934      3.396943
  H      -0.504186     -6.041754      6.195193
  H      -1.269303     -6.341203      8.557364
  H      -3.574838     -5.542414      9.212166
  N      -2.839783     -2.278876      4.766468
  N      -2.021208     -2.209213      5.650189
  H      -1.837049     -3.069775      6.200736
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.303223186254
  N      -4.160685     -4.758994      1.861480
  C      -4.348198     -6.019469      1.190470
  C      -3.062263     -6.890304      1.181413
  N      -2.586852     -7.295055      2.476073
  C      -3.421354     -8.140460      3.286855
  C      -3.998592     -7.444909      4.538733
  N      -4.657089     -6.205377      4.248323
  Mo     -4.124776     -4.144639      3.886422
  N      -2.252149     -4.907644      4.257586
  C      -1.182985     -5.385291      3.417823
  C      -1.312922     -6.874630      2.992438
  H      -0.206316     -5.253281      3.915500
  H      -1.162608     -4.753971      2.517636
  H      -1.091898     -7.507002      3.867487
  H      -0.502935     -7.061012      2.260488
  H      -4.699185     -8.133274      5.042850
  H      -3.178255     -7.270737      5.252232
  H      -4.257799     -8.493964      2.664092
  H      -2.873994     -9.043388      3.622978
  H      -4.656401     -5.849803      0.143452
  H      -5.169013     -6.568725      1.669227
  H      -2.260693     -6.320444      0.686453
  H      -3.273943     -7.771001      0.540455
  C      -3.418057     -3.789023      1.300556
  C      -2.947098     -3.600954     -0.010690
  C      -2.162537     -2.480928     -0.273417
  C      -1.836547     -1.591365      0.749322
  C      -2.342042     -1.824918      2.033788
  C      -1.976256     -0.820073      3.099216
  O      -0.786358     -0.658212      3.472392
  C      -3.056301      0.245164      3.356676
  O      -3.920137      0.486085      2.598876
  Br     -2.733420      1.319327      5.023422
  N      -3.106582     -2.905705      2.296880
  C      -5.984672     -6.096377      4.070608
  C      -7.051868     -7.017980      4.085222
  C      -8.336757     -6.518141      3.842205
  C      -8.545563     -5.166667      3.581778
  C      -7.442637     -4.292216      3.581593
  C      -7.632334     -2.838555      3.386312
  O      -8.729790     -2.353775      3.071615
  C      -6.449198     -2.013580      3.705750
  O      -5.274757     -2.420366      3.902801
  Br     -6.802791     -0.127760      3.889136
  N      -6.205055     -4.765159      3.839195
  C      -2.349789     -5.063039      5.589127
  C      -1.468266     -5.675327      6.515124
  C      -1.905588     -5.841082      7.822697
  C      -3.182159     -5.402973      8.192871
  C      -3.978782     -4.748493      7.255179
  C      -5.306051     -4.244366      7.697786
  O      -5.948294     -4.774185      8.585757
  C      -5.786473     -2.902303      7.107732
  O      -5.103136     -1.954808      6.972669
  Br     -7.732395     -2.886886      6.820599
  N      -3.576246     -4.557490      5.983659
  H      -3.207685     -4.306526     -0.792859
  H      -1.797640     -2.290122     -1.277574
  H      -1.220692     -0.709485      0.560057
  H      -6.877757     -8.077459      4.263577
  H      -9.191175     -7.202955      3.858557
  H      -9.537316     -4.753592      3.401813
  H      -0.489088     -6.020522      6.186578
  H      -1.259080     -6.316673      8.559666
  H      -3.563001     -5.528375      9.204608
  N      -2.848812     -2.277990      4.758701
  N      -2.076865     -2.160745      5.600967
  H      -1.908686     -3.035973      6.267360
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.307304880946
  N      -4.155914     -4.753502      1.860395
  C      -4.341656     -6.015783      1.187671
  C      -3.060695     -6.889338      1.180257
  N      -2.589060     -7.295467      2.478240
  C      -3.427828     -8.140125      3.287083
  C      -4.004255     -7.441521      4.535857
  N      -4.659707     -6.199985      4.245128
  Mo     -4.122310     -4.141104      3.884368
  N      -2.251713     -4.909641      4.255149
  C      -1.182303     -5.387719      3.413891
  C      -1.313240     -6.876376      2.994104
  H      -0.204245     -5.251523      3.909588
  H      -1.165076     -4.756620      2.513585
  H      -1.090264     -7.508571      3.868631
  H      -0.504211     -7.062032      2.259249
  H      -4.705785     -8.127768      5.043114
  H      -3.184027     -7.265501      5.249871
  H      -4.261252     -8.494097      2.660996
  H      -2.880070     -9.042041      3.628922
  H      -4.648495     -5.847694      0.139730
  H      -5.165172     -6.561925      1.666567
  H      -2.256820     -6.323181      0.684637
  H      -3.274253     -7.771274      0.540133
  C      -3.408832     -3.785992      1.301332
  C      -2.934297     -3.613843     -0.013939
  C      -2.146018     -2.500092     -0.267260
  C      -1.827858     -1.602425      0.765058
  C      -2.344770     -1.823064      2.041653
  C      -1.999891     -0.820251      3.115554
  O      -0.858416     -0.656725      3.473184
  C      -3.108031      0.255453      3.366268
  O      -4.011793      0.539625      2.638884
  Br     -2.792079      1.290157      4.934343
  N      -3.107410     -2.896784      2.296338
  C      -5.983493     -6.086948      4.067618
  C      -7.045528     -7.004787      4.083406
  C      -8.326649     -6.503372      3.841542
  C      -8.536882     -5.151429      3.577121
  C      -7.436235     -4.283633      3.574435
  C      -7.625694     -2.833485      3.379105
  O      -8.717989     -2.350868      3.060248
  C      -6.445539     -2.009508      3.694881
  O      -5.275542     -2.413313      3.895318
  Br     -6.806025     -0.138312      3.872433
  N      -6.203647     -4.758155      3.834323
  C      -2.348683     -5.068429      5.585368
  C      -1.468855     -5.684586      6.509839
  C      -1.900384     -5.850888      7.816430
  C      -3.176750     -5.409955      8.195978
  C      -3.976518     -4.750790      7.260931
  C      -5.304454     -4.241641      7.711981
  O      -5.943803     -4.766687      8.605263
  C      -5.789981     -2.896990      7.124960
  O      -5.100647     -1.948024      6.992452
  Br     -7.746815     -2.875054      6.861909
  N      -3.574577     -4.559791      5.985441
  H      -3.191419     -4.324062     -0.796457
  H      -1.765904     -2.318471     -1.273986
  H      -1.208434     -0.724551      0.586097
  H      -6.870557     -8.062964      4.267565
  H      -9.177277     -7.185443      3.859946
  H      -9.525207     -4.734817      3.396069
  H      -0.491863     -6.035366      6.176741
  H      -1.250339     -6.329054      8.550296
  H      -3.553196     -5.536167      9.210278
  N      -2.841474     -2.284057      4.762890
  N      -2.040520     -2.196270      5.627491
  H      -1.858012     -3.061330      6.221859
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.305884816180
  N      -4.163917     -4.756019      1.861630
  C      -4.346621     -6.014860      1.184444
  C      -3.061943     -6.882010      1.178341
  N      -2.591581     -7.289135      2.478605
  C      -3.427528     -8.138090      3.285146
  C      -4.003109     -7.444067      4.536233
  N      -4.660740     -6.201562      4.246659
  Mo     -4.129364     -4.139851      3.886762
  N      -2.257829     -4.902984      4.256088
  C      -1.186853     -5.380687      3.415842
  C      -1.316414     -6.868523      2.996057
  H      -0.208818     -5.244071      3.911733
  H      -1.169679     -4.749056      2.515925
  H      -1.092987     -7.501030      3.869543
  H      -0.506222     -7.051895      2.262353
  H      -4.702041     -8.133386      5.042288
  H      -3.183441     -7.267450      5.251271
  H      -4.259166     -8.492242      2.657916
  H      -2.878335     -9.039839      3.624884
  H      -4.653824     -5.845861      0.136475
  H      -5.168668     -6.565418      1.660516
  H      -2.258770     -6.313718      0.686071
  H      -3.270950     -7.763169      0.535938
  C      -3.417228     -3.787068      1.305328
  C      -2.939313     -3.611459     -0.011931
  C      -2.156949     -2.499465     -0.257784
  C      -1.844715     -1.602831      0.781734
  C      -2.354778     -1.824684      2.056608
  C      -1.998413     -0.814165      3.115790
  O      -0.853204     -0.628085      3.471085
  C      -3.075417      0.217380      3.354284
  O      -3.962791      0.423453      2.557204
  Br     -2.744498      1.322392      5.007645
  N      -3.118800     -2.900401      2.305296
  C      -5.984210     -6.090585      4.068468
  C      -7.043391     -7.009329      4.082542
  C      -8.324135     -6.510178      3.841252
  C      -8.536075     -5.155420      3.579050
  C      -7.436325     -4.287368      3.579392
  C      -7.630202     -2.838937      3.387546
  O      -8.722415     -2.355578      3.068494
  C      -6.456315     -2.015229      3.702923
  O      -5.284325     -2.416390      3.899865
  Br     -6.824963     -0.148649      3.880405
  N      -6.205432     -4.762627      3.838124
  C      -2.353235     -5.060673      5.588154
  C      -1.473740     -5.676850      6.513176
  C      -1.906347     -5.846034      7.816038
  C      -3.185313     -5.406162      8.194824
  C      -3.980206     -4.748781      7.256901
  C      -5.304170     -4.245937      7.698309
  O      -5.948362     -4.762686      8.584496
  C      -5.775964     -2.907409      7.104470
  O      -5.061242     -1.931064      6.971652
  Br     -7.714231     -2.848286      6.826827
  N      -3.577795     -4.556458      5.983089
  H      -3.193309     -4.320347     -0.801366
  H      -1.776919     -2.313853     -1.266523
  H      -1.230618     -0.724479      0.606509
  H      -6.866126     -8.068349      4.262329
  H      -9.172946     -7.193486      3.857318
  H      -9.523773     -4.739486      3.398537
  H      -0.496785     -6.025732      6.183520
  H      -1.256018     -6.324620      8.549483
  H      -3.562878     -5.534747      9.206506
  N      -2.847255     -2.270678      4.759901
  N      -2.025622     -2.203915      5.658226
  H      -1.851092     -3.065746      6.211932
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.309432659062
  N      -4.164719     -4.750294      1.865009
  C      -4.351479     -6.011192      1.190739
  C      -3.070878     -6.885068      1.178589
  N      -2.594746     -7.292851      2.474936
  C      -3.432483     -8.137699      3.284294
  C      -4.008875     -7.440575      4.534888
  N      -4.664307     -6.196802      4.246946
  Mo     -4.127044     -4.136747      3.890624
  N      -2.257444     -4.909375      4.253767
  C      -1.189548     -5.384510      3.408004
  C      -1.317706     -6.872949      2.987688
  H      -0.210923     -5.243068      3.901284
  H      -1.177559     -4.754044      2.507058
  H      -1.091579     -7.505954      3.860668
  H      -0.511957     -7.056941      2.249705
  H      -4.711328     -8.125408      5.042305
  H      -3.187451     -7.267191      5.248280
  H      -4.265089     -8.491777      2.657349
  H      -2.883536     -9.038551      3.625650
  H      -4.662644     -5.837527      0.144666
  H      -5.174584     -6.556566      1.670743
  H      -2.267855     -6.319598      0.681310
  H      -3.286424     -7.766538      0.538703
  C      -3.408639     -3.787141      1.308400
  C      -2.919057     -3.618929     -0.005131
  C      -2.116846     -2.512884     -0.255322
  C      -1.801900     -1.613224      0.774850
  C      -2.340554     -1.822737      2.051849
  C      -2.001410     -0.802465      3.113616
  O      -0.840605     -0.597639      3.497525
  C      -3.101878      0.239437      3.335018
  O      -3.982455      0.439281      2.558445
  Br     -2.879490      1.391525      4.927600
  N      -3.118152     -2.892205      2.304205
  C      -5.988004     -6.084525      4.068832
  C      -7.051535     -7.005861      4.081980
  C      -8.333861     -6.507500      3.837167
  C      -8.544848     -5.153503      3.575161
  C      -7.442244     -4.283744      3.577295
  C      -7.634395     -2.831558      3.386501
  O      -8.731022     -2.350295      3.061808
  C      -6.455910     -2.005007      3.707179
  O      -5.283490     -2.408016      3.904914
  Br     -6.826308     -0.136920      3.883490
  N      -6.208099     -4.756873      3.836942
  C      -2.349616     -5.074560      5.581765
  C      -1.463705     -5.691435      6.501617
  C      -1.889063     -5.858516      7.809834
  C      -3.163790     -5.418337      8.195635
  C      -3.968541     -4.760158      7.264407
  C      -5.292706     -4.252928      7.717904
  O      -5.933304     -4.770129      8.614922
  C      -5.776640     -2.912672      7.126917
  O      -5.078991     -1.947626      6.996900
  Br     -7.717914     -2.879453      6.848613
  N      -3.573151     -4.567131      5.988807
  H      -3.166823     -4.335268     -0.790383
  H      -1.719598     -2.341045     -1.262707
  H      -1.171251     -0.740816      0.596413
  H      -6.875625     -8.064193      4.266822
  H      -9.185486     -7.192451      3.851248
  H      -9.533044     -4.736387      3.392504
  H      -0.488219     -6.041027      6.163786
  H      -1.236122     -6.339528      8.539289
  H      -3.535023     -5.546519      9.211014
  N      -2.849361     -2.279369      4.769561
  N      -2.044122     -2.184611      5.643903
  H      -1.863679     -3.039760      6.254052
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.304122184909
  N      -4.165087     -4.754545      1.852821
  C      -4.345472     -6.016608      1.178991
  C      -3.061539     -6.886929      1.176229
  N      -2.593380     -7.289706      2.475241
  C      -3.426967     -8.135923      3.285607
  C      -3.999253     -7.438670      4.535248
  N      -4.657356     -6.199617      4.244411
  Mo     -4.129149     -4.134560      3.881082
  N      -2.255581     -4.899306      4.244214
  C      -1.185780     -5.380323      3.404820
  C      -1.317974     -6.870856      2.989909
  H      -0.206851     -5.243477      3.897980
  H      -1.168700     -4.753002      2.501896
  H      -1.095228     -7.501610      3.865716
  H      -0.507124     -7.058615      2.256718
  H      -4.694902     -8.128984      5.043730
  H      -3.178607     -7.259368      5.247237
  H      -4.262288     -8.491961      2.663451
  H      -2.877687     -9.037683      3.625035
  H      -4.648765     -5.853266      0.129588
  H      -5.168360     -6.568600      1.653088
  H      -2.255055     -6.322318      0.683144
  H      -3.272664     -7.768922      0.536208
  C      -3.409608     -3.793530      1.301619
  C      -2.906348     -3.630085     -0.000213
  C      -2.114834     -2.519375     -0.241097
  C      -1.815506     -1.620384      0.795456
  C      -2.339083     -1.837772      2.054184
  C      -2.010229     -0.819679      3.110918
  O      -0.871457     -0.638104      3.435219
  C      -3.140191      0.222685      3.370455
  O      -4.057607      0.477130      2.660349
  Br     -2.674658      1.204842      5.019186
  N      -3.119553     -2.903622      2.296472
  C      -5.984756     -6.089697      4.066770
  C      -7.048507     -7.009790      4.079749
  C      -8.331077     -6.509116      3.837441
  C      -8.541105     -5.158124      3.576121
  C      -7.443288     -4.283067      3.578559
  C      -7.637556     -2.833459      3.397116
  O      -8.727320     -2.350668      3.075913
  C      -6.459256     -2.009815      3.729826
  O      -5.285753     -2.411755      3.912198
  Br     -6.819971     -0.145925      3.953487
  N      -6.207778     -4.756153      3.837291
  C      -2.349317     -5.053086      5.580483
  C      -1.470976     -5.669018      6.503692
  C      -1.901121     -5.836492      7.810267
  C      -3.177542     -5.392693      8.190474
  C      -3.971360     -4.735380      7.253014
  C      -5.298728     -4.223297      7.697315
  O      -5.935963     -4.738875      8.598212
  C      -5.775107     -2.891815      7.096550
  O      -5.084771     -1.963781      6.964162
  Br     -7.729716     -2.843367      6.845440
  N      -3.573444     -4.547923      5.976872
  H      -3.154995     -4.337576     -0.781385
  H      -1.730635     -2.336336     -1.231469
  H      -1.201947     -0.739898      0.627460
  H      -6.873241     -8.069393      4.257152
  H      -9.182540     -7.192547      3.850921
  H      -9.532162     -4.746289      3.394923
  H      -0.493995     -6.020601      6.172197
  H      -1.247857     -6.310535      8.543161
  H      -3.554733     -5.515919      9.203853
  N      -2.849916     -2.262513      4.734691
  N      -2.074493     -2.174020      5.587134
  H      -1.912870     -3.044260      6.163849
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.310547341298
  N      -4.168964     -4.750405      1.855919
  C      -4.352488     -6.012457      1.182899
  C      -3.070896     -6.885201      1.174962
  N      -2.597497     -7.290434      2.472755
  C      -3.433858     -8.135134      3.283100
  C      -4.007140     -7.436764      4.533134
  N      -4.663301     -6.194773      4.243457
  Mo     -4.129442     -4.132493      3.884256
  N      -2.257445     -4.902385      4.245583
  C      -1.189720     -5.381792      3.402596
  C      -1.320956     -6.871066      2.986103
  H      -0.210657     -5.243364      3.895447
  H      -1.174942     -4.753340      2.500474
  H      -1.096968     -7.501924      3.861216
  H      -0.512728     -7.058300      2.251056
  H      -4.707058     -8.123194      5.041911
  H      -3.185647     -7.260796      5.245655
  H      -4.268354     -8.488865      2.658503
  H      -2.886013     -9.037528      3.623315
  H      -4.660469     -5.843453      0.135227
  H      -5.175496     -6.560093      1.660758
  H      -2.266565     -6.320944      0.678585
  H      -3.284918     -7.767324      0.535697
  C      -3.406948     -3.791532      1.303387
  C      -2.896180     -3.632774     -0.000906
  C      -2.089790     -2.530969     -0.242009
  C      -1.785118     -1.631558      0.790647
  C      -2.332136     -1.836727      2.055899
  C      -2.012211     -0.808719      3.112680
  O      -0.865488     -0.588954      3.471282
  C      -3.132738      0.213477      3.335466
  O      -4.021509      0.425954      2.564675
  Br     -2.867613      1.309833      4.955897
  N      -3.120648     -2.897839      2.299211
  C      -5.987484     -6.082505      4.064965
  C      -7.049341     -7.002281      4.077774
  C      -8.331363     -6.501973      3.837227
  C      -8.542670     -5.148015      3.579174
  C      -7.442209     -4.277725      3.582011
  C      -7.636015     -2.825787      3.402849
  O      -8.729255     -2.340912      3.088226
  C      -6.459659     -2.001266      3.732608
  O      -5.285847     -2.405034      3.916016
  Br     -6.831923     -0.134211      3.958778
  N      -6.208475     -4.752728      3.837767
  C      -2.348377     -5.060083      5.576771
  C      -1.463709     -5.675625      6.497263
  C      -1.889321     -5.844024      7.804606
  C      -3.164657     -5.405008      8.188906
  C      -3.967216     -4.747981      7.256364
  C      -5.292256     -4.248861      7.707956
  O      -5.924195     -4.768547      8.607155
  C      -5.781751     -2.913874      7.116224
  O      -5.088579     -1.948993      6.979752
  Br     -7.726010     -2.883884      6.859461
  N      -3.572457     -4.555685      5.979999
  H      -3.143460     -4.343456     -0.785246
  H      -1.688230     -2.358382     -1.240263
  H      -1.156698     -0.759560      0.619907
  H      -6.872871     -8.061665      4.255673
  H      -9.181884     -7.185491      3.851520
  H      -9.531871     -4.732145      3.400635
  H      -0.488040     -6.024131      6.161703
  H      -1.235044     -6.321032      8.535044
  H      -3.537355     -5.533675      9.202947
  N      -2.845242     -2.270660      4.748188
  N      -2.051994     -2.179647      5.625961
  H      -1.889281     -3.039244      6.231593
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.310319383689
  N      -4.179426     -4.743318      1.853752
  C      -4.361122     -6.005560      1.179592
  C      -3.079622     -6.876828      1.166835
  N      -2.604470     -7.283709      2.463743
  C      -3.439491     -8.129852      3.272713
  C      -4.008723     -7.432774      4.525025
  N      -4.663821     -6.188630      4.239139
  Mo     -4.134933     -4.122812      3.884055
  N      -2.263230     -4.900858      4.238301
  C      -1.195515     -5.378523      3.392558
  C      -1.325714     -6.866817      2.974636
  H      -0.216152     -5.235848      3.883985
  H      -1.184081     -4.749653      2.490529
  H      -1.098736     -7.500403      3.846871
  H      -0.520396     -7.052113      2.235872
  H      -4.708244     -8.118207      5.035552
  H      -3.184946     -7.259126      5.235732
  H      -4.274635     -8.481897      2.648046
  H      -2.890921     -9.032349      3.611178
  H      -4.673586     -5.834843      0.133289
  H      -5.182458     -6.554368      1.658877
  H      -2.275779     -6.313122      0.669796
  H      -3.294857     -7.758337      0.526839
  C      -3.401432     -3.793668      1.305777
  C      -2.860023     -3.654222      0.005711
  C      -2.024843     -2.569608     -0.228382
  C      -1.733489     -1.663127      0.807059
  C      -2.322911     -1.842717      2.066446
  C      -2.030518     -0.793892      3.113886
  O      -0.889789     -0.529209      3.466418
  C      -3.184062      0.194854      3.328857
  O      -4.074189      0.361778      2.554713
  Br     -2.962321      1.339710      4.934745
  N      -3.135331     -2.890059      2.301318
  C      -5.987851     -6.076753      4.064285
  C      -7.046926     -7.000898      4.077614
  C      -8.330220     -6.503235      3.841237
  C      -8.545350     -5.147967      3.588453
  C      -7.447269     -4.274186      3.593000
  C      -7.646041     -2.822005      3.424036
  O      -8.741010     -2.339961      3.103629
  C      -6.472280     -1.995318      3.757581
  O      -5.294882     -2.395601      3.924834
  Br     -6.858180     -0.143211      3.982731
  N      -6.211363     -4.747065      3.841875
  C      -2.350822     -5.063240      5.567866
  C      -1.464037     -5.683886      6.483949
  C      -1.883600     -5.854986      7.792124
  C      -3.156329     -5.411210      8.184586
  C      -3.961460     -4.749030      7.257046
  C      -5.283570     -4.238314      7.718630
  O      -5.919736     -4.760451      8.612507
  C      -5.768175     -2.892024      7.137529
  O      -5.072788     -1.941239      7.012082
  Br     -7.719688     -2.862200      6.872366
  N      -3.572389     -4.556457      5.978022
  H      -3.093223     -4.374822     -0.780192
  H      -1.586370     -2.418736     -1.224936
  H      -1.084510     -0.802641      0.643625
  H      -6.867085     -8.060244      4.253247
  H      -9.179791     -7.188836      3.854098
  H      -9.535360     -4.732757      3.413456
  H      -0.490331     -6.035870      6.143161
  H      -1.225930     -6.336897      8.517198
  H      -3.524162     -5.538965      9.201145
  N      -2.842817     -2.266679      4.740490
  N      -2.057066     -2.168883      5.631304
  H      -1.896258     -3.011253      6.226313
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.310815576619
  N      -4.187592     -4.733536      1.853365
  C      -4.372232     -5.996973      1.182021
  C      -3.091937     -6.871701      1.164484
  N      -2.610623     -7.281225      2.457689
  C      -3.445004     -8.123076      3.272702
  C      -4.012420     -7.423251      4.525104
  N      -4.668269     -6.180111      4.240828
  Mo     -4.139136     -4.113283      3.885148
  N      -2.267083     -4.895604      4.232420
  C      -1.203036     -5.370680      3.382611
  C      -1.332977     -6.860097      2.966515
  H      -0.221513     -5.229018      3.869924
  H      -1.194892     -4.743390      2.479445
  H      -1.105144     -7.490486      3.840964
  H      -0.527231     -7.046864      2.228765
  H      -4.711511     -8.108863      5.036497
  H      -3.187282     -7.250821      5.234239
  H      -4.282704     -8.476040      2.652184
  H      -2.898225     -9.026431      3.610792
  H      -4.687219     -5.825939      0.136434
  H      -5.192791     -6.544891      1.663364
  H      -2.289333     -6.308458      0.664633
  H      -3.311294     -7.751743      0.524212
  C      -3.399164     -3.792016      1.307556
  C      -2.832896     -3.672670      0.021107
  C      -1.974718     -2.603313     -0.204378
  C      -1.682269     -1.698709      0.827120
  C      -2.301054     -1.856783      2.071893
  C      -2.040806     -0.789037      3.104422
  O      -0.912140     -0.483622      3.456905
  C      -3.216421      0.175130      3.287988
  O      -4.100796      0.318948      2.496004
  Br     -3.025635      1.338644      4.870100
  N      -3.143305     -2.881525      2.299912
  C      -5.991809     -6.069365      4.057078
  C      -7.050174     -6.993795      4.063054
  C      -8.333662     -6.496042      3.824124
  C      -8.548731     -5.139820      3.579190
  C      -7.451184     -4.265402      3.590537
  C      -7.651126     -2.811160      3.435894
  O      -8.744906     -2.325712      3.122926
  C      -6.479793     -1.985777      3.789091
  O      -5.302436     -2.384570      3.949349
  Br     -6.871570     -0.134419      4.069328
  N      -6.215454     -4.739371      3.837630
  C      -2.348940     -5.058828      5.562447
  C      -1.453080     -5.673701      6.472793
  C      -1.865163     -5.845887      7.784298
  C      -3.136212     -5.409535      8.181850
  C      -3.950097     -4.752667      7.259393
  C      -5.270596     -4.256168      7.729988
  O      -5.887173     -4.774538      8.641662
  C      -5.774755     -2.926027      7.141216
  O      -5.091858     -1.957237      7.001421
  Br     -7.720148     -2.919141      6.890356
  N      -3.569370     -4.556528      5.978771
  H      -3.064494     -4.393361     -0.761512
  H      -1.521822     -2.462501     -1.189291
  H      -1.016776     -0.850125      0.668823
  H      -6.869871     -8.053660      4.233443
  H      -9.182801     -7.182140      3.831334
  H      -9.539613     -4.725990      3.405919
  H      -0.480178     -6.018917      6.127195
  H      -1.203009     -6.324143      8.506715
  H      -3.498636     -5.540487      9.199680
  N      -2.841519     -2.266160      4.737521
  N      -2.070071     -2.160955      5.632183
  H      -1.930957     -3.004359      6.260980
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13944.232915103577
  N      -4.181719     -4.740998      1.856395
  C      -4.364564     -6.005427      1.185046
  C      -3.088150     -6.884815      1.177899
  N      -2.612693     -7.285054      2.476262
  C      -3.447920     -8.127181      3.291306
  C      -4.020263     -7.423614      4.539480
  N      -4.675794     -6.181748      4.246266
  Mo     -4.137107     -4.121862      3.894011
  N      -2.264711     -4.891600      4.231426
  C      -1.203171     -5.369484      3.381387
  C      -1.334435     -6.862835      2.981332
  H      -0.220760     -5.224786      3.865324
  H      -1.197779     -4.749400      2.473362
  H      -1.107616     -7.484268      3.862074
  H      -0.529389     -7.056506      2.244747
  H      -4.719427     -8.107116      5.053943
  H      -3.197938     -7.243774      5.249213
  H      -4.281709     -8.482384      2.668280
  H      -2.901083     -9.027966      3.634074
  H      -4.675200     -5.835415      0.138465
  H      -5.188636     -6.548463      1.665488
  H      -2.281911     -6.329233      0.675961
  H      -3.308051     -7.769471      0.545322
  C      -3.402194     -3.795670      1.312202
  C      -2.863786     -3.665742      0.027282
  C      -2.038824     -2.584238     -0.193415
  C      -1.744558     -1.674620      0.832803
  C      -2.316255     -1.854112      2.069518
  C      -2.029639     -0.815473      3.099389
  O      -0.883277     -0.573652      3.479727
  C      -3.198303      0.173790      3.297245
  O      -4.079830      0.331156      2.519875
  Br     -2.993715      1.316134      4.894930
  N      -3.141572     -2.880971      2.293151
  C      -5.997136     -6.068395      4.044876
  C      -7.060550     -6.987372      4.036457
  C      -8.339332     -6.485502      3.780245
  C      -8.547455     -5.127297      3.536987
  C      -7.444903     -4.258864      3.568434
  C      -7.639185     -2.803416      3.413813
  O      -8.730505     -2.315471      3.088027
  C      -6.464924     -1.985334      3.775652
  O      -5.294593     -2.393131      3.950751
  Br     -6.831766     -0.133770      4.027518
  N      -6.215030     -4.738448      3.831988
  C      -2.336987     -5.051153      5.562743
  C      -1.436154     -5.661007      6.471158
  C      -1.842541     -5.828594      7.785099
  C      -3.113709     -5.396176      8.187551
  C      -3.935710     -4.749004      7.265779
  C      -5.257433     -4.263369      7.735915
  O      -5.869291     -4.777966      8.653751
  C      -5.773377     -2.946354      7.140188
  O      -5.101911     -1.964583      7.000970
  Br     -7.716001     -2.967584      6.869795
  N      -3.559006     -4.555044      5.983146
  H      -3.095096     -4.386032     -0.752948
  H      -1.617301     -2.432782     -1.172616
  H      -1.108277     -0.813538      0.674956
  H      -6.885830     -8.047931      4.205248
  H      -9.190526     -7.169418      3.772909
  H      -9.534834     -4.710893      3.351526
  H      -0.464367     -6.007824      6.122646
  H      -1.177930     -6.304224      8.506239
  H      -3.472086     -5.526660      9.207109
  N      -2.851671     -2.258730      4.757519
  N      -2.067964     -2.156126      5.645507
  H      -1.891273     -3.007136      6.259646
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.302916107412
  N      -4.182670     -4.747275      1.848167
  C      -4.360779     -6.015019      1.178888
  C      -3.085067     -6.893858      1.180574
  N      -2.612428     -7.285879      2.482734
  C      -3.448737     -8.126394      3.298673
  C      -4.024618     -7.418695      4.541512
  N      -4.680541     -6.177317      4.243294
  Mo     -4.137152     -4.120765      3.890156
  N      -2.264404     -4.882741      4.219942
  C      -1.203430     -5.361932      3.371412
  C      -1.334448     -6.858544      2.984447
  H      -0.220795     -5.214650      3.852729
  H      -1.199772     -4.747052      2.460594
  H      -1.105724     -7.472335      3.869663
  H      -0.530046     -7.055059      2.248249
  H      -4.723289     -8.100261      5.058759
  H      -3.205038     -7.232261      5.251776
  H      -4.278364     -8.485170      2.673464
  H      -2.901097     -9.023935      3.648147
  H      -4.668558     -5.849301      0.131315
  H      -5.185831     -6.555142      1.660422
  H      -2.277434     -6.343049      0.677481
  H      -3.303312     -7.782403      0.554047
  C      -3.404148     -3.802357      1.310645
  C      -2.866818     -3.670621      0.038109
  C      -2.052497     -2.591558     -0.165057
  C      -1.761659     -1.680144      0.859410
  C      -2.318467     -1.865562      2.072559
  C      -2.026805     -0.852724      3.096707
  O      -0.862325     -0.642645      3.482981
  C      -3.214170      0.133258      3.312671
  O      -4.094616      0.295357      2.555161
  Br     -3.031102      1.244923      4.944104
  N      -3.143153     -2.885396      2.281724
  C      -6.000039     -6.060417      4.038382
  C      -7.067761     -6.973272      4.025857
  C      -8.343630     -6.467793      3.764707
  C      -8.548451     -5.108711      3.521901
  C      -7.442298     -4.246889      3.559393
  C      -7.635898     -2.792355      3.406965
  O      -8.726856     -2.302837      3.078670
  C      -6.460075     -1.980540      3.774088
  O      -5.292875     -2.394519      3.947826
  Br     -6.812715     -0.133485      4.026998
  N      -6.214867     -4.730932      3.826231
  C      -2.329559     -5.039706      5.551301
  C      -1.423381     -5.644935      6.457251
  C      -1.822361     -5.807818      7.772960
  C      -3.094553     -5.377004      8.182133
  C      -3.924248     -4.737223      7.261253
  C      -5.248435     -4.261820      7.734347
  O      -5.852368     -4.777031      8.657460
  C      -5.784972     -2.953658      7.135821
  O      -5.129506     -1.960504      6.984745
  Br     -7.730029     -3.003330      6.872841
  N      -3.551919     -4.546301      5.976247
  H      -3.095833     -4.387247     -0.740811
  H      -1.640308     -2.437621     -1.129281
  H      -1.135051     -0.818329      0.713098
  H      -6.896635     -8.033650      4.195076
  H      -9.195392     -7.149250      3.753427
  H      -9.533959     -4.689508      3.333563
  H      -0.452250     -5.992481      6.104263
  H      -1.154254     -6.280073      8.492853
  H      -3.448666     -5.506593      9.203382
  N      -2.856158     -2.247011      4.753929
  N      -2.066936     -2.147944      5.650402
  H      -1.875108     -2.998632      6.255614
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.308814964425
  N      -4.186174     -4.744288      1.860262
  C      -4.365077     -6.008558      1.188084
  C      -3.088932     -6.888260      1.182121
  N      -2.614674     -7.288034      2.481671
  C      -3.449709     -8.129309      3.298382
  C      -4.023546     -7.425377      4.546459
  N      -4.680017     -6.185127      4.250340
  Mo     -4.143193     -4.123921      3.895826
  N      -2.266147     -4.893252      4.233075
  C      -1.203262     -5.373090      3.382615
  C      -1.334839     -6.867052      2.985624
  H      -0.220657     -5.225111      3.866459
  H      -1.198843     -4.754510      2.473038
  H      -1.108209     -7.487991      3.867301
  H      -0.530052     -7.063790      2.248437
  H      -4.721648     -8.109546      5.061650
  H      -3.201230     -7.242823      5.256724
  H      -4.284464     -8.485974      2.675274
  H      -2.901204     -9.029808      3.642358
  H      -4.674057     -5.839360      0.140471
  H      -5.189964     -6.553714      1.666326
  H      -2.279633     -6.335224      0.680152
  H      -3.310779     -7.773601      0.548928
  C      -3.403751     -3.797569      1.311196
  C      -2.852102     -3.661967      0.001065
  C      -2.014178     -2.576137     -0.245408
  C      -1.720862     -1.662594      0.786853
  C      -2.314023     -1.840424      2.065105
  C      -2.019534     -0.781746      3.114875
  O      -0.900689     -0.538133      3.498606
  C      -3.155927      0.219803      3.322524
  O      -4.058143      0.399836      2.538981
  Br     -2.908007      1.344312      4.930565
  N      -3.149080     -2.880563      2.299443
  C      -6.002388     -6.075868      4.048112
  C      -7.065237     -6.999403      4.041103
  C      -8.345948     -6.501033      3.785500
  C      -8.556003     -5.144490      3.541078
  C      -7.456266     -4.268416      3.570060
  C      -7.651846     -2.812518      3.415083
  O      -8.740969     -2.325904      3.091416
  C      -6.479423     -1.985404      3.775825
  O      -5.303551     -2.391960      3.952640
  Br     -6.858361     -0.123833      4.029471
  N      -6.223129     -4.743157      3.833802
  C      -2.340338     -5.051392      5.564925
  C      -1.439250     -5.660826      6.472905
  C      -1.843025     -5.829733      7.787517
  C      -3.114477     -5.398446      8.189696
  C      -3.935701     -4.752258      7.267403
  C      -5.259005     -4.269555      7.740191
  O      -5.865320     -4.787630      8.656770
  C      -5.780705     -2.951560      7.147208
  O      -5.111237     -1.976195      7.015664
  Br     -7.726663     -2.973324      6.881665
  N      -3.561797     -4.557025      5.984611
  H      -3.084312     -4.388007     -0.782236
  H      -1.580281     -2.428834     -1.252019
  H      -1.075739     -0.797133      0.615735
  H      -6.888883     -8.060825      4.211921
  H      -9.196877     -7.187870      3.779957
  H      -9.544818     -4.729523      3.356092
  H      -0.467881     -6.006929      6.122412
  H      -1.175365     -6.305112      8.507084
  H      -3.472183     -5.529674      9.209012
  N      -2.861682     -2.253992      4.758379
  N      -2.085671     -2.164098      5.643823
  H      -1.929699     -3.021099      6.240166
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.310588450851
  N      -4.187218     -4.739453      1.853691
  C      -4.372172     -6.003077      1.181865
  C      -3.091516     -6.876688      1.167409
  N      -2.609475     -7.284474      2.461104
  C      -3.444815     -8.124499      3.275573
  C      -4.014529     -7.423238      4.525742
  N      -4.669658     -6.178533      4.241834
  Mo     -4.138784     -4.115847      3.882600
  N      -2.264038     -4.894572      4.228375
  C      -1.200720     -5.370519      3.378114
  C      -1.330823     -6.861501      2.967344
  H      -0.217763     -5.226385      3.861441
  H      -1.196192     -4.745258      2.474391
  H      -1.102018     -7.488086      3.843941
  H      -0.526299     -7.050328      2.229407
  H      -4.715305     -8.107642      5.035466
  H      -3.190602     -7.250586      5.236261
  H      -4.280505     -8.479973      2.653214
  H      -2.896265     -9.025541      3.618366
  H      -4.683292     -5.831542      0.135517
  H      -5.194856     -6.549356      1.660885
  H      -2.289712     -6.314498      0.666815
  H      -3.311260     -7.757551      0.528514
  C      -3.402474     -3.793542      1.310899
  C      -2.839468     -3.664998      0.027281
  C      -1.981048     -2.597616     -0.195158
  C      -1.686787     -1.697432      0.836106
  C      -2.315307     -1.852700      2.074982
  C      -2.067644     -0.795256      3.121613
  O      -0.929738     -0.496051      3.479426
  C      -3.232188      0.170254      3.295869
  O      -4.112436      0.305811      2.502378
  Br     -3.032411      1.344295      4.864986
  N      -3.145903     -2.884924      2.300967
  C      -5.991473     -6.068636      4.054821
  C      -7.048667     -6.991296      4.058348
  C      -8.330512     -6.493581      3.822444
  C      -8.546209     -5.137866      3.575855
  C      -7.449436     -4.267216      3.582228
  C      -7.649013     -2.813469      3.427768
  O      -8.739393     -2.322972      3.123794
  C      -6.479101     -1.992271      3.774202
  O      -5.303522     -2.391980      3.941783
  Br     -6.870768     -0.135973      4.055338
  N      -6.214860     -4.739650      3.829553
  C      -2.344478     -5.063473      5.556455
  C      -1.447242     -5.680009      6.465832
  C      -1.858435     -5.857155      7.775264
  C      -3.130875     -5.419278      8.175897
  C      -3.944366     -4.754999      7.255825
  C      -5.265948     -4.242985      7.729125
  O      -5.893074     -4.765660      8.630482
  C      -5.767263     -2.892887      7.148988
  O      -5.092051     -1.921186      7.026830
  Br     -7.714484     -2.889178      6.876467
  N      -3.563723     -4.560231      5.975769
  H      -3.068529     -4.385874     -0.755018
  H      -1.518317     -2.459706     -1.178999
  H      -1.012248     -0.855626      0.678970
  H      -6.868869     -8.050414      4.232442
  H      -9.176843     -7.179139      3.834477
  H      -9.535436     -4.721024      3.405033
  H      -0.474121     -6.022700      6.117155
  H      -1.196210     -6.337338      8.497160
  H      -3.491909     -5.550281      9.194261
  N      -2.843938     -2.265066      4.740900
  N      -2.064633     -2.161918      5.635596
  H      -1.927470     -3.003580      6.266089
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.310189619608
  N      -4.191063     -4.739968      1.852256
  C      -4.372029     -6.006468      1.180627
  C      -3.098721     -6.891565      1.177276
  N      -2.623000     -7.289301      2.477363
  C      -3.460086     -8.126942      3.296173
  C      -4.027981     -7.418368      4.542109
  N      -4.681656     -6.175660      4.247816
  Mo     -4.141117     -4.114223      3.889598
  N      -2.264997     -4.884484      4.218375
  C      -1.205450     -5.371593      3.366000
  C      -1.341468     -6.867636      2.976898
  H      -0.219902     -5.221950      3.843529
  H      -1.204519     -4.757395      2.454175
  H      -1.113461     -7.485588      3.860455
  H      -0.537981     -7.067943      2.238454
  H      -4.726642     -8.098924      5.060860
  H      -3.204091     -7.235144      5.249653
  H      -4.295645     -8.483126      2.674072
  H      -2.912677     -9.028021      3.642797
  H      -4.678347     -5.837752      0.132498
  H      -5.200951     -6.547700      1.657687
  H      -2.287299     -6.344155      0.671954
  H      -3.324849     -7.779026      0.548278
  C      -3.401322     -3.799334      1.313100
  C      -2.828573     -3.675612      0.033153
  C      -1.982902     -2.602881     -0.182924
  C      -1.699735     -1.690528      0.846043
  C      -2.306344     -1.857125      2.077414
  C      -2.027738     -0.804856      3.109661
  O      -0.890856     -0.537267      3.488189
  C      -3.215796      0.173655      3.298919
  O      -4.105425      0.326139      2.529338
  Br     -3.036828      1.314791      4.912271
  N      -3.149395     -2.882468      2.294846
  C      -6.003383     -6.062552      4.048790
  C      -7.070828     -6.980776      4.040629
  C      -8.350755     -6.477977      3.785574
  C      -8.558277     -5.120525      3.538630
  C      -7.454634     -4.250905      3.568213
  C      -7.649935     -2.797044      3.414795
  O      -8.743072     -2.312437      3.076987
  C      -6.474518     -1.976021      3.787773
  O      -5.301500     -2.384537      3.957336
  Br     -6.847349     -0.128073      4.060637
  N      -6.222200     -4.730036      3.831948
  C      -2.332098     -5.041183      5.551182
  C      -1.424416     -5.646218      6.455438
  C      -1.818454     -5.810774      7.772630
  C      -3.091164     -5.384236      8.183595
  C      -3.919942     -4.744261      7.263276
  C      -5.245788     -4.281566      7.736463
  O      -5.837651     -4.794803      8.669445
  C      -5.791257     -2.990359      7.129799
  O      -5.130235     -2.001175      6.982668
  Br     -7.739381     -3.034742      6.886266
  N      -3.552690     -4.547209      5.978771
  H      -3.055788     -4.395618     -0.746932
  H      -1.538865     -2.459607     -1.158728
  H      -1.046540     -0.833705      0.695438
  H      -6.897954     -8.042214      4.212473
  H      -9.203485     -7.162711      3.779828
  H      -9.546150     -4.701817      3.352781
  H      -0.453344     -5.990664      6.099188
  H      -1.144373     -6.279295      8.490119
  H      -3.443697     -5.517066      9.204510
  N      -2.857168     -2.242059      4.744371
  N      -2.075870     -2.140084      5.639241
  H      -1.915032     -2.985259      6.246306
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.311134802578
  N      -4.190603     -4.738718      1.853424
  C      -4.371490     -6.003930      1.182529
  C      -3.097392     -6.885983      1.176461
  N      -2.620201     -7.286164      2.474513
  C      -3.456305     -8.123669      3.293045
  C      -4.027963     -7.416599      4.539323
  N      -4.681909     -6.173967      4.245538
  Mo     -4.142844     -4.113504      3.889724
  N      -2.266218     -4.886802      4.220094
  C      -1.207247     -5.368468      3.367304
  C      -1.340188     -6.863495      2.975612
  H      -0.222456     -5.218964      3.845184
  H      -1.207335     -4.753074      2.456199
  H      -1.112505     -7.480931      3.859056
  H      -0.536783     -7.062361      2.238358
  H      -4.728338     -8.098346      5.054091
  H      -3.205633     -7.236675      5.249282
  H      -4.290390     -8.481210      2.670861
  H      -2.908839     -9.023085      3.640113
  H      -4.678628     -5.833622      0.134759
  H      -5.198396     -6.545904      1.659816
  H      -2.289342     -6.335266      0.671892
  H      -3.322261     -7.771166      0.545414
  C      -3.397290     -3.799266      1.313618
  C      -2.825538     -3.680982      0.029158
  C      -1.969042     -2.616037     -0.189659
  C      -1.688482     -1.701679      0.841464
  C      -2.311065     -1.854757      2.078612
  C      -2.053035     -0.793426      3.112804
  O      -0.925660     -0.507203      3.488793
  C      -3.230787      0.170550      3.291699
  O      -4.118363      0.303207      2.503527
  Br     -3.053709      1.337731      4.877068
  N      -3.154864     -2.876815      2.296511
  C      -6.002022     -6.061390      4.043792
  C      -7.064106     -6.980873      4.034421
  C      -8.343157     -6.479676      3.782458
  C      -8.552885     -5.121981      3.540907
  C      -7.452390     -4.252356      3.569468
  C      -7.648996     -2.796532      3.425385
  O      -8.737524     -2.305228      3.106076
  C      -6.478173     -1.978231      3.794408
  O      -5.305148     -2.385261      3.960881
  Br     -6.859651     -0.128659      4.078066
  N      -6.221150     -4.730514      3.827134
  C      -2.334830     -5.049360      5.550088
  C      -1.427482     -5.657891      6.453279
  C      -1.824327     -5.828216      7.768768
  C      -3.095017     -5.400115      8.178480
  C      -3.922591     -4.751836      7.261837
  C      -5.244334     -4.271485      7.742311
  O      -5.845222     -4.794867      8.659798
  C      -5.777826     -2.953698      7.153731
  O      -5.121507     -1.967964      7.020430
  Br     -7.722831     -2.999698      6.896761
  N      -3.554567     -4.554703      5.977458
  H      -3.046575     -4.408364     -0.752315
  H      -1.508727     -2.483498     -1.171094
  H      -1.027806     -0.852911      0.687839
  H      -6.888813     -8.041517      4.204735
  H      -9.192846     -7.164341      3.778057
  H      -9.540348     -4.703668      3.360450
  H      -0.456752     -5.999658      6.097430
  H      -1.153124     -6.301827      8.485828
  H      -3.447084     -5.532952      9.199607
  N      -2.853747     -2.251052      4.746806
  N      -2.081415     -2.150132      5.643610
  H      -1.932560     -2.994893      6.265278
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.310588853357
  N      -4.207158     -4.732186      1.845095
  C      -4.385489     -5.999212      1.175380
  C      -3.105609     -6.874875      1.162797
  N      -2.621382     -7.277973      2.457310
  C      -3.452893     -8.117440      3.276775
  C      -4.017466     -7.414359      4.527170
  N      -4.674625     -6.171018      4.243832
  Mo     -4.150418     -4.103545      3.877448
  N      -2.269903     -4.880586      4.211514
  C      -1.209147     -5.360744      3.358391
  C      -1.340501     -6.853731      2.957403
  H      -0.224199     -5.210598      3.836147
  H      -1.209858     -4.741104      2.450463
  H      -1.108857     -7.477120      3.836102
  H      -0.537569     -7.046745      2.217373
  H      -4.714237     -8.098877      5.042448
  H      -3.190915     -7.237447      5.233830
  H      -4.290713     -8.474934      2.658062
  H      -2.901993     -9.017621      3.619228
  H      -4.696282     -5.831177      0.128157
  H      -5.208559     -6.546662      1.653958
  H      -2.301172     -6.318960      0.657749
  H      -3.329000     -7.758784      0.528447
  C      -3.406438     -3.796565      1.308269
  C      -2.795825     -3.686320      0.037266
  C      -1.905763     -2.635825     -0.171697
  C      -1.623479     -1.732964      0.862566
  C      -2.291449     -1.870512      2.085143
  C      -2.050302     -0.802133      3.118716
  O      -0.924377     -0.480240      3.467584
  C      -3.246095      0.146635      3.297736
  O      -4.142805      0.277859      2.520153
  Br     -3.059481      1.307370      4.893604
  N      -3.163229     -2.882762      2.298162
  C      -5.998387     -6.064869      4.057295
  C      -7.056946     -6.992548      4.059389
  C      -8.342446     -6.499294      3.818241
  C      -8.560998     -5.144158      3.571891
  C      -7.465051     -4.265653      3.583458
  C      -7.669911     -2.812729      3.436323
  O      -8.764290     -2.328912      3.122115
  C      -6.501223     -1.983186      3.808181
  O      -5.320000     -2.379607      3.961935
  Br     -6.905522     -0.133653      4.143882
  N      -6.225725     -4.734454      3.830335
  C      -2.343777     -5.049255      5.541071
  C      -1.438548     -5.662155      6.443771
  C      -1.836524     -5.835840      7.758244
  C      -3.108268     -5.401297      8.169391
  C      -3.929755     -4.744689      7.252604
  C      -5.253380     -4.249079      7.731797
  O      -5.862671     -4.765728      8.650670
  C      -5.776340     -2.917391      7.140953
  O      -5.103216     -1.940601      7.007448
  Br     -7.727030     -2.921152      6.879741
  N      -3.560367     -4.548016      5.969419
  H      -3.021863     -4.404548     -0.745561
  H      -1.421263     -2.507787     -1.142926
  H      -0.930287     -0.898106      0.719911
  H      -6.874953     -8.051499      4.235533
  H      -9.190110     -7.189123      3.825213
  H      -9.553096     -4.731485      3.397722
  H      -0.466914     -6.004633      6.087007
  H      -1.164439     -6.310820      8.474587
  H      -3.462404     -5.532959      9.190057
  N      -2.856449     -2.243235      4.725444
  N      -2.086056     -2.134918      5.628879
  H      -1.961243     -2.971393      6.251754
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.311242396998
  N      -4.198035     -4.734063      1.852570
  C      -4.379507     -5.999720      1.181789
  C      -3.105253     -6.882758      1.173371
  N      -2.624726     -7.284300      2.469749
  C      -3.459805     -8.120764      3.290024
  C      -4.027992     -7.413641      4.537767
  N      -4.682583     -6.170414      4.247653
  Mo     -4.146547     -4.108343      3.888290
  N      -2.267963     -4.882632      4.215132
  C      -1.210602     -5.365159      3.359987
  C      -1.344004     -6.860669      2.969116
  H      -0.224160     -5.214206      3.834445
  H      -1.213738     -4.750853      2.448267
  H      -1.115289     -7.477707      3.852759
  H      -0.540889     -7.060307      2.231408
  H      -4.727328     -8.095766      5.053496
  H      -3.203514     -7.234916      5.245959
  H      -4.296100     -8.477994      2.669741
  H      -2.911986     -9.021017      3.635769
  H      -4.687230     -5.829153      0.134175
  H      -5.206601     -6.542295      1.658554
  H      -2.297351     -6.333034      0.667196
  H      -3.332712     -7.767549      0.542176
  C      -3.399481     -3.797848      1.314972
  C      -2.809263     -3.686773      0.038539
  C      -1.935039     -2.632340     -0.174425
  C      -1.654200     -1.721604      0.856212
  C      -2.301521     -1.861190      2.083189
  C      -2.061414     -0.789190      3.113458
  O      -0.936887     -0.481560      3.487112
  C      -3.251256      0.165272      3.280865
  O      -4.139502      0.284360      2.492897
  Br     -3.070701      1.345118      4.857584
  N      -3.160269     -2.875297      2.297628
  C      -6.003337     -6.060373      4.044717
  C      -7.064004     -6.983181      4.032651
  C      -8.344600     -6.484042      3.782572
  C      -8.556657     -5.126220      3.542995
  C      -7.457532     -4.253604      3.570267
  C      -7.656404     -2.797575      3.430624
  O      -8.745490     -2.307269      3.110315
  C      -6.486788     -1.977558      3.805945
  O      -5.312123     -2.381590      3.968940
  Br     -6.874329     -0.131017      4.103935
  N      -6.224472     -4.729458      3.825561
  C      -2.334690     -5.048712      5.545237
  C      -1.424049     -5.657637      6.445126
  C      -1.816970     -5.830421      7.761549
  C      -3.087250     -5.401976      8.175750
  C      -3.916509     -4.751604      7.262096
  C      -5.238479     -4.268702      7.746733
  O      -5.836673     -4.787284      8.670969
  C      -5.775390     -2.952332      7.154228
  O      -5.119080     -1.965021      7.021731
  Br     -7.722998     -2.999635      6.889631
  N      -3.552382     -4.553455      5.976964
  H      -3.032525     -4.410793     -0.742514
  H      -1.460501     -2.506510     -1.149154
  H      -0.978826     -0.880577      0.707588
  H      -6.886915     -8.043896      4.202748
  H      -9.193498     -7.170626      3.778421
  H      -9.545410     -4.709419      3.364494
  H      -0.453643     -5.998032      6.085811
  H      -1.142504     -6.303258      8.476330
  H      -3.436888     -5.535301      9.197774
  N      -2.857454     -2.246315      4.745152
  N      -2.087462     -2.141253      5.645893
  H      -1.947356     -2.982963      6.269848
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.311207063129
  N      -4.197985     -4.738156      1.852847
  C      -4.376400     -6.004700      1.182359
  C      -3.104219     -6.889098      1.180103
  N      -2.627130     -7.284958      2.479739
  C      -3.461758     -8.121859      3.300010
  C      -4.032033     -7.413377      4.545864
  N      -4.686262     -6.170600      4.251677
  Mo     -4.148002     -4.111960      3.889890
  N      -2.266242     -4.881440      4.212460
  C      -1.210183     -5.366344      3.357116
  C      -1.344441     -6.863157      2.975598
  H      -0.223200     -5.210649      3.828745
  H      -1.216658     -4.756392      2.442510
  H      -1.116032     -7.476131      3.861943
  H      -0.543041     -7.067573      2.237353
  H      -4.731812     -8.094194      5.062757
  H      -3.208971     -7.231412      5.254663
  H      -4.295837     -8.481000      2.678407
  H      -2.912475     -9.019759      3.648780
  H      -4.681028     -5.835259      0.133762
  H      -5.205638     -6.545151      1.657777
  H      -2.294327     -6.344152      0.672216
  H      -3.331983     -7.776826      0.553441
  C      -3.403619     -3.798585      1.315655
  C      -2.821002     -3.680772      0.035673
  C      -1.955196     -2.621624     -0.176741
  C      -1.675416     -1.710067      0.854314
  C      -2.314761     -1.856467      2.082916
  C      -2.059195     -0.800394      3.120454
  O      -0.929373     -0.516485      3.495794
  C      -3.237476      0.160479      3.300414
  O      -4.129518      0.288532      2.517494
  Br     -3.055814      1.328925      4.882298
  N      -3.166562     -2.874489      2.296463
  C      -6.005874     -6.060661      4.042194
  C      -7.066245     -6.982818      4.025421
  C      -8.345044     -6.484065      3.766534
  C      -8.556007     -5.126711      3.523739
  C      -7.456577     -4.255107      3.557477
  C      -7.653583     -2.799332      3.416801
  O      -8.740594     -2.308015      3.092306
  C      -6.485412     -1.978582      3.802165
  O      -5.311849     -2.385386      3.972418
  Br     -6.873178     -0.126056      4.121664
  N      -6.225683     -4.730692      3.821303
  C      -2.330273     -5.046095      5.541990
  C      -1.419503     -5.652778      6.442962
  C      -1.810152     -5.822120      7.759976
  C      -3.080300     -5.394430      8.175617
  C      -3.910994     -4.747814      7.260738
  C      -5.233008     -4.267497      7.742758
  O      -5.831988     -4.785117      8.665312
  C      -5.771283     -2.952011      7.150397
  O      -5.118339     -1.961976      7.026142
  Br     -7.713984     -3.000073      6.878541
  N      -3.547745     -4.551259      5.975233
  H      -3.039886     -4.407233     -0.745801
  H      -1.483765     -2.493861     -1.153169
  H      -1.004231     -0.866897      0.705745
  H      -6.890345     -8.042546      4.200379
  H      -9.193585     -7.170408      3.758141
  H      -9.543024     -4.709128      3.338444
  H      -0.450015     -5.994690      6.082724
  H      -1.134824     -6.294261      8.474276
  H      -3.428330     -5.526462      9.198261
  N      -2.855021     -2.242268      4.745258
  N      -2.083123     -2.140868      5.643125
  H      -1.939282     -2.983615      6.264529
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.310978535270
  N      -4.199931     -4.732802      1.844978
  C      -4.378897     -6.000609      1.176746
  C      -3.107020     -6.885296      1.170115
  N      -2.626493     -7.286214      2.466796
  C      -3.464597     -8.117497      3.289886
  C      -4.033355     -7.405200      4.533268
  N      -4.685778     -6.161693      4.240152
  Mo     -4.146528     -4.098185      3.880057
  N      -2.268866     -4.878193      4.203604
  C      -1.212331     -5.364299      3.349539
  C      -1.346331     -6.860848      2.965786
  H      -0.225851     -5.210085      3.822190
  H      -1.216976     -4.753936      2.435390
  H      -1.118079     -7.474665      3.851816
  H      -0.543006     -7.063629      2.229179
  H      -4.734631     -8.084380      5.050008
  H      -3.210587     -7.225530      5.242458
  H      -4.299584     -8.476320      2.669465
  H      -2.918371     -9.016780      3.641121
  H      -4.685013     -5.832146      0.128231
  H      -5.207174     -6.541600      1.653521
  H      -2.297700     -6.339580      0.662200
  H      -3.337031     -7.770928      0.541047
  C      -3.393301     -3.801196      1.310963
  C      -2.783855     -3.702676      0.040400
  C      -1.894472     -2.659581     -0.160917
  C      -1.626183     -1.743379      0.873624
  C      -2.295007     -1.867982      2.088238
  C      -2.061907     -0.792965      3.112253
  O      -0.943919     -0.455248      3.465278
  C      -3.272170      0.130165      3.288615
  O      -4.165156      0.242035      2.504997
  Br     -3.153640      1.303534      4.881368
  N      -3.164807     -2.873556      2.293116
  C      -6.005192     -6.047451      4.045242
  C      -7.065098     -6.968450      4.034498
  C      -8.345226     -6.466456      3.790491
  C      -8.557882     -5.108147      3.554186
  C      -7.459017     -4.237685      3.578070
  C      -7.659278     -2.782721      3.443418
  O      -8.748141     -2.290678      3.128284
  C      -6.490682     -1.965378      3.821074
  O      -5.314743     -2.370934      3.970241
  Br     -6.884448     -0.126864      4.144135
  N      -6.225702     -4.716653      3.824884
  C      -2.333901     -5.039825      5.533253
  C      -1.419933     -5.643536      6.432211
  C      -1.806614     -5.812106      7.750445
  C      -3.076505     -5.388434      8.167179
  C      -3.911164     -4.744403      7.253767
  C      -5.233833     -4.282984      7.741317
  O      -5.813491     -4.809391      8.670122
  C      -5.797407     -2.984261      7.146829
  O      -5.158432     -1.991772      6.989889
  Br     -7.742822     -3.055862      6.938350
  N      -3.551615     -4.545400      5.966955
  H      -2.998997     -4.430628     -0.741960
  H      -1.400241     -2.544720     -1.128532
  H      -0.940569     -0.910035      0.734905
  H      -6.888339     -8.029272      4.203420
  H      -9.193875     -7.151456      3.788057
  H      -9.546625     -4.689094      3.380607
  H      -0.450105     -5.981687      6.070584
  H      -1.128198     -6.280649      8.464165
  H      -3.422974     -5.523459      9.189503
  N      -2.846389     -2.243746      4.718965
  N      -2.092007     -2.130445      5.632771
  H      -1.968641     -2.960079      6.275536
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.310878387934
  N      -4.197689     -4.734030      1.857426
  C      -4.383912     -5.998754      1.186186
  C      -3.113947     -6.890171      1.178011
  N      -2.630542     -7.292630      2.472673
  C      -3.467305     -8.123570      3.297541
  C      -4.034935     -7.411428      4.543388
  N      -4.687850     -6.167774      4.251601
  Mo     -4.145093     -4.106682      3.891704
  N      -2.265949     -4.881491      4.209732
  C      -1.213193     -5.369318      3.351439
  C      -1.349414     -6.867645      2.969895
  H      -0.223617     -5.216248      3.818788
  H      -1.221945     -4.761528      2.435642
  H      -1.122673     -7.478779      3.858485
  H      -0.545417     -7.074519      2.234813
  H      -4.735435     -8.091708      5.059702
  H      -3.209720     -7.233001      5.250853
  H      -4.305629     -8.482034      2.679661
  H      -2.920873     -9.024423      3.645718
  H      -4.686678     -5.825683      0.137510
  H      -5.215867     -6.538515      1.658522
  H      -2.303611     -6.347064      0.667801
  H      -3.350266     -7.774894      0.549180
  C      -3.395223     -3.799311      1.320858
  C      -2.794178     -3.692920      0.048268
  C      -1.915207     -2.639566     -0.164302
  C      -1.639764     -1.724677      0.865495
  C      -2.297022     -1.857529      2.087378
  C      -2.073309     -0.770296      3.115545
  O      -0.958153     -0.448338      3.501187
  C      -3.269694      0.184781      3.269540
  O      -4.159789      0.300874      2.482531
  Br     -3.075531      1.367957      4.849277
  N      -3.158186     -2.874941      2.301657
  C      -6.008192     -6.058357      4.039823
  C      -7.069304     -6.983859      4.013516
  C      -8.350337     -6.483831      3.764839
  C      -8.561326     -5.123737      3.535973
  C      -7.462207     -4.248831      3.568913
  C      -7.661137     -2.791426      3.435177
  O      -8.748615     -2.298497      3.114075
  C      -6.489894     -1.976501      3.808012
  O      -5.316744     -2.380419      3.972853
  Br     -6.873406     -0.139411      4.069449
  N      -6.228199     -4.725056      3.822495
  C      -2.327024     -5.050868      5.541136
  C      -1.408774     -5.654800      6.436662
  C      -1.795472     -5.831809      7.755033
  C      -3.065759     -5.408614      8.174185
  C      -3.900645     -4.757492      7.265567
  C      -5.224128     -4.272160      7.757896
  O      -5.815333     -4.791679      8.689070
  C      -5.773430     -2.957070      7.158552
  O      -5.126503     -1.963054      7.018277
  Br     -7.725468     -3.022850      6.892646
  N      -3.543612     -4.559226      5.978990
  H      -3.018511     -4.417689     -0.731597
  H      -1.436703     -2.515711     -1.134354
  H      -0.963161     -0.881867      0.716874
  H      -6.893001     -8.047080      4.175362
  H      -9.199663     -7.172615      3.753086
  H      -9.550816     -4.706567      3.359067
  H      -0.437662     -5.988084      6.073105
  H      -1.114997     -6.299957      8.467486
  H      -3.410706     -5.543178      9.197730
  N      -2.868672     -2.243759      4.750775
  N      -2.099603     -2.135614      5.654184
  H      -1.960018     -2.978403      6.279790
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.311189974092
  N      -4.202919     -4.734055      1.853813
  C      -4.383028     -5.999942      1.183203
  C      -3.112909     -6.887656      1.180118
  N      -2.634306     -7.284032      2.478967
  C      -3.468238     -8.120048      3.300441
  C      -4.036080     -7.411300      4.547785
  N      -4.690205     -6.168205      4.254638
  Mo     -4.151760     -4.109594      3.893194
  N      -2.267618     -4.878703      4.208559
  C      -1.214617     -5.365277      3.350123
  C      -1.350509     -6.862989      2.972795
  H      -0.225631     -5.207723      3.817048
  H      -1.225401     -4.758507      2.433521
  H      -1.122465     -7.473718      3.860679
  H      -0.549737     -7.071118      2.235069
  H      -4.735522     -8.091887      5.065426
  H      -3.211699     -7.230225      5.255454
  H      -4.304228     -8.477865      2.680178
  H      -2.919745     -9.019107      3.647410
  H      -4.687510     -5.829078      0.134675
  H      -5.213444     -6.539276      1.657767
  H      -2.302083     -6.346327      0.670088
  H      -3.344778     -7.775122      0.554688
  C      -3.402218     -3.798274      1.319229
  C      -2.802487     -3.690572      0.046066
  C      -1.925698     -2.639870     -0.161320
  C      -1.650865     -1.726980      0.867718
  C      -2.309668     -1.859940      2.088695
  C      -2.074226     -0.786731      3.118795
  O      -0.949073     -0.482681      3.500691
  C      -3.266205      0.165728      3.278793
  O      -4.152310      0.271312      2.486524
  Br     -3.083947      1.359622      4.839822
  N      -3.173898     -2.869780      2.298294
  C      -6.008983     -6.058824      4.038777
  C      -7.068096     -6.981986      4.014823
  C      -8.346564     -6.483187      3.753396
  C      -8.557687     -5.125328      3.514291
  C      -7.458846     -4.252992      3.554026
  C      -7.656313     -2.796308      3.421850
  O      -8.742311     -2.303401      3.094196
  C      -6.490122     -1.976652      3.819167
  O      -5.316462     -2.383467      3.987696
  Br     -6.881563     -0.126600      4.157977
  N      -6.228523     -4.728889      3.819477
  C      -2.327084     -5.045850      5.538009
  C      -1.411083     -5.654110      6.433659
  C      -1.795971     -5.825420      7.752394
  C      -3.064455     -5.396712      8.174335
  C      -3.899665     -4.749337      7.264083
  C      -5.220481     -4.267729      7.752951
  O      -5.815429     -4.782828      8.680209
  C      -5.763094     -2.956045      7.159037
  O      -5.112841     -1.962965      7.041157
  Br     -7.709662     -3.024927      6.864537
  N      -3.542710     -4.552152      5.976840
  H      -3.016096     -4.419227     -0.733803
  H      -1.439918     -2.521737     -1.132277
  H      -0.973594     -0.888794      0.722559
  H      -6.892029     -8.042104      4.186988
  H      -9.194737     -7.169609      3.740833
  H      -9.544770     -4.708005      3.328934
  H      -0.442687     -5.996016      6.068771
  H      -1.116617     -6.298041      8.462896
  H      -3.408182     -5.528533      9.198688
  N      -2.860101     -2.240022      4.752549
  N      -2.092972     -2.133860      5.654544
  H      -1.951963     -2.974348      6.275838
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.311182922153
  N      -4.199285     -4.738401      1.854682
  C      -4.379703     -6.005382      1.185215
  C      -3.110970     -6.894594      1.184437
  N      -2.631997     -7.288828      2.483822
  C      -3.468168     -8.120267      3.308592
  C      -4.037885     -7.406265      4.551293
  N      -4.691564     -6.163700      4.255493
  Mo     -4.148645     -4.106498      3.888298
  N      -2.266616     -4.874712      4.205524
  C      -1.214028     -5.364846      3.348659
  C      -1.349638     -6.864021      2.977937
  H      -0.225024     -5.204926      3.814305
  H      -1.225869     -4.761617      2.429832
  H      -1.122183     -7.470797      3.868933
  H      -0.547592     -7.074525      2.242052
  H      -4.738023     -8.084742      5.070831
  H      -3.214206     -7.222534      5.258805
  H      -4.302795     -8.481433      2.688728
  H      -2.919656     -9.017356      3.661181
  H      -4.680915     -5.835843      0.135596
  H      -5.211946     -6.543471      1.658398
  H      -2.299607     -6.355666      0.672408
  H      -3.344710     -7.783453      0.561402
  C      -3.403268     -3.799476      1.317955
  C      -2.813585     -3.683494      0.040184
  C      -1.939851     -2.627931     -0.169464
  C      -1.663460     -1.715537      0.863702
  C      -2.313683     -1.856875      2.086634
  C      -2.059306     -0.806258      3.126838
  O      -0.931216     -0.520653      3.499087
  C      -3.237385      0.152657      3.309407
  O      -4.133598      0.283959      2.531615
  Br     -3.062965      1.317817      4.897762
  N      -3.167575     -2.875058      2.297751
  C      -6.010045     -6.053982      4.041196
  C      -7.068152     -6.978724      4.014081
  C      -8.347009     -6.479994      3.755572
  C      -8.558940     -5.121648      3.518981
  C      -7.460871     -4.248454      3.554970
  C      -7.658503     -2.793361      3.413617
  O      -8.743935     -2.302433      3.085720
  C      -6.490478     -1.974579      3.796521
  O      -5.318140     -2.381113      3.969028
  Br     -6.877159     -0.128018      4.093591
  N      -6.229907     -4.723601      3.818097
  C      -2.325794     -5.039891      5.535758
  C      -1.408355     -5.642384      6.431760
  C      -1.791421     -5.811915      7.751299
  C      -3.061264     -5.390494      8.172394
  C      -3.898669     -4.747707      7.260834
  C      -5.223503     -4.280375      7.746223
  O      -5.809091     -4.801638      8.675591
  C      -5.782438     -2.974133      7.150189
  O      -5.144724     -1.975596      7.015607
  Br     -7.721179     -3.037470      6.903889
  N      -3.542133     -4.548886      5.974421
  H      -3.034393     -4.408951     -0.741460
  H      -1.459878     -2.503359     -1.142579
  H      -0.984080     -0.876133      0.718169
  H      -6.891576     -8.039244      4.185098
  H      -9.194600     -7.168005      3.741978
  H      -9.546177     -4.704247      3.333770
  H      -0.439112     -5.978919      6.067007
  H      -1.109983     -6.278753      8.463172
  H      -3.404229     -5.525314      9.196156
  N      -2.861366     -2.234994      4.740530
  N      -2.090124     -2.132951      5.640482
  H      -1.952492     -2.973930      6.268794
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.311301664644
  N      -4.197175     -4.736731      1.857636
  C      -4.382111     -6.002230      1.187114
  C      -3.115248     -6.895194      1.183276
  N      -2.635731     -7.292922      2.481289
  C      -3.474147     -8.122491      3.305879
  C      -4.041444     -7.408149      4.550016
  N      -4.692258     -6.163395      4.256138
  Mo     -4.145905     -4.105681      3.892748
  N      -2.264170     -4.879624      4.205733
  C      -1.213578     -5.371646      3.347132
  C      -1.352443     -6.870984      2.975647
  H      -0.223120     -5.214615      3.811130
  H      -1.225360     -4.768628      2.428191
  H      -1.126841     -7.478263      3.866900
  H      -0.550048     -7.083678      2.240407
  H      -4.743448     -8.086135      5.067549
  H      -3.217485     -7.228426      5.258174
  H      -4.310873     -8.480391      2.686453
  H      -2.928810     -9.022673      3.656870
  H      -4.684036     -5.830573      0.137959
  H      -5.215475     -6.539031      1.660134
  H      -2.303012     -6.357293      0.671290
  H      -3.352325     -7.782389      0.558733
  C      -3.396507     -3.801122      1.321509
  C      -2.797733     -3.695890      0.047716
  C      -1.920693     -2.644284     -0.160136
  C      -1.649185     -1.727060      0.870252
  C      -2.307131     -1.857388      2.089152
  C      -2.076079     -0.777947      3.118958
  O      -0.958986     -0.452144      3.493063
  C      -3.275942      0.161821      3.281793
  O      -4.164416      0.275654      2.492421
  Br     -3.130036      1.340318      4.866026
  N      -3.165433     -2.873206      2.300119
  C      -6.010355     -6.052348      4.036602
  C      -7.069223     -6.977077      4.001250
  C      -8.347710     -6.476360      3.741615
  C      -8.557744     -5.115912      3.511650
  C      -7.458353     -4.243293      3.554766
  C      -7.654675     -2.786016      3.424620
  O      -8.739675     -2.290858      3.099702
  C      -6.486293     -1.970248      3.818126
  O      -5.313775     -2.378235      3.985282
  Br     -6.874914     -0.125465      4.140178
  N      -6.228013     -4.721045      3.817524
  C      -2.321900     -5.044901      5.536198
  C      -1.402995     -5.649499      6.430508
  C      -1.785001     -5.820337      7.750155
  C      -3.053539     -5.394781      8.173462
  C      -3.891682     -4.748594      7.264517
  C      -5.214016     -4.274016      7.755790
  O      -5.799229     -4.792664      8.688370
  C      -5.771721     -2.970100      7.155458
  O      -5.132859     -1.973498      7.018034
  Br     -7.718836     -3.050240      6.896536
  N      -3.537341     -4.551615      5.976455
  H      -3.014914     -4.424524     -0.732060
  H      -1.436696     -2.524726     -1.129635
  H      -0.972777     -0.886990      0.724729
  H      -6.893775     -8.039257      4.166063
  H      -9.196283     -7.163910      3.722553
  H      -9.544932     -4.697211      3.327595
  H      -0.434196     -5.987309      6.064484
  H      -1.103180     -6.289288      8.460730
  H      -3.395310     -5.527942      9.198072
  N      -2.851947     -2.240441      4.741589
  N      -2.090201     -2.129941      5.648874
  H      -1.955392     -2.964897      6.281289
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.311193209394
  N      -4.208310     -4.730562      1.852018
  C      -4.388719     -5.996126      1.181449
  C      -3.120448     -6.886131      1.178329
  N      -2.640221     -7.281404      2.476608
  C      -3.472826     -8.116230      3.300147
  C      -4.038852     -7.406860      4.547657
  N      -4.694053     -6.164196      4.256160
  Mo     -4.156650     -4.104771      3.890825
  N      -2.271196     -4.872171      4.202256
  C      -1.220418     -5.360536      3.341896
  C      -1.356267     -6.858904      2.968772
  H      -0.230318     -5.199529      3.804709
  H      -1.235621     -4.756991      2.423450
  H      -1.127323     -7.467665      3.857663
  H      -0.556137     -7.069056      2.231309
  H      -4.736922     -8.087161      5.067058
  H      -3.213209     -7.225511      5.253531
  H      -4.309712     -8.474599      2.681386
  H      -2.923778     -9.014884      3.646789
  H      -4.691871     -5.824320      0.132618
  H      -5.220361     -6.534865      1.654564
  H      -2.308767     -6.348833      0.665378
  H      -3.356118     -7.774165      0.555251
  C      -3.400757     -3.797806      1.320752
  C      -2.784189     -3.697472      0.052541
  C      -1.896194     -2.652808     -0.149314
  C      -1.626328     -1.739908      0.881635
  C      -2.301447     -1.865418      2.096440
  C      -2.072102     -0.789396      3.122090
  O      -0.948704     -0.481016      3.502795
  C      -3.272067      0.160251      3.278321
  O      -4.166911      0.251906      2.494849
  Br     -3.072671      1.371960      4.827929
  N      -3.179354     -2.867536      2.300818
  C      -6.012065     -6.055117      4.040343
  C      -7.068686     -6.979891      4.014775
  C      -8.347612     -6.482068      3.755243
  C      -8.561300     -5.125177      3.517450
  C      -7.464973     -4.250975      3.555940
  C      -7.665589     -2.795473      3.425783
  O      -8.750873     -2.302846      3.098588
  C      -6.501345     -1.977182      3.818533
  O      -5.327064     -2.381148      3.984984
  Br     -6.898131     -0.138795      4.128437
  N      -6.233405     -4.725262      3.819555
  C      -2.327320     -5.042055      5.531696
  C      -1.405924     -5.645778      6.424220
  C      -1.784403     -5.818624      7.744772
  C      -3.052246     -5.395887      8.171093
  C      -3.891916     -4.749867      7.264244
  C      -5.212565     -4.273880      7.758186
  O      -5.799752     -4.793350      8.686359
  C      -5.765527     -2.966181      7.166650
  O      -5.121017     -1.967213      7.051864
  Br     -7.711199     -3.053104      6.870704
  N      -3.541496     -4.551033      5.975787
  H      -2.993944     -4.427929     -0.727507
  H      -1.399444     -2.539388     -1.115308
  H      -0.940972     -0.905977      0.741701
  H      -6.890910     -8.039540      4.186787
  H      -9.194427     -7.168966      3.742837
  H      -9.549301     -4.709180      3.333698
  H      -0.437754     -5.983131      6.056058
  H      -1.099768     -6.287659      8.452397
  H      -3.391643     -5.529517      9.196417
  N      -2.875619     -2.234194      4.752941
  N      -2.107265     -2.127102      5.655500
  H      -1.972361     -2.969727      6.278945
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.311355701684
  N      -4.201695     -4.735449      1.856147
  C      -4.384923     -6.001096      1.185882
  C      -3.118210     -6.893784      1.183708
  N      -2.638441     -7.288680      2.482419
  C      -3.473934     -8.120120      3.307414
  C      -4.041130     -7.407205      4.552481
  N      -4.694187     -6.163759      4.258781
  Mo     -4.150858     -4.106658      3.892937
  N      -2.266155     -4.875797      4.203767
  C      -1.216545     -5.366946      3.343899
  C      -1.354461     -6.866389      2.974638
  H      -0.225733     -5.207131      3.805906
  H      -1.231272     -4.765315      2.424112
  H      -1.127565     -7.472540      3.866138
  H      -0.553362     -7.079843      2.238650
  H      -4.741486     -8.086031      5.071182
  H      -3.216560     -7.225895      5.259600
  H      -4.310597     -8.479005      2.688618
  H      -2.926649     -9.019030      3.657256
  H      -4.686350     -5.829524      0.136562
  H      -5.218244     -6.537920      1.658558
  H      -2.305961     -6.357653      0.670200
  H      -3.355437     -7.782134      0.561295
  C      -3.400359     -3.799690      1.321654
  C      -2.797606     -3.693079      0.049402
  C      -1.917804     -2.642908     -0.156670
  C      -1.646528     -1.728087      0.874089
  C      -2.309302     -1.859370      2.092120
  C      -2.075057     -0.788103      3.123832
  O      -0.952642     -0.478514      3.500985
  C      -3.269337      0.159648      3.288245
  O      -4.160522      0.268606      2.501754
  Br     -3.097604      1.347714      4.859370
  N      -3.172669     -2.871117      2.300581
  C      -6.011884     -6.054220      4.037450
  C      -7.069662     -6.979112      4.003068
  C      -8.347821     -6.479915      3.740236
  C      -8.559083     -5.121054      3.506798
  C      -7.461141     -4.247651      3.550708
  C      -7.658573     -2.791028      3.419504
  O      -8.742884     -2.297597      3.088307
  C      -6.492403     -1.973892      3.817047
  O      -5.319802     -2.380945      3.987199
  Br     -6.883506     -0.129586      4.136614
  N      -6.230945     -4.723574      3.817069
  C      -2.322214     -5.042865      5.533741
  C      -1.401706     -5.646450      6.426862
  C      -1.781461     -5.817247      7.747374
  C      -3.049485     -5.393198      8.172611
  C      -3.889300     -4.748658      7.264344
  C      -5.211391     -4.273762      7.755805
  O      -5.796925     -4.789296      8.689643
  C      -5.768342     -2.968509      7.156618
  O      -5.129452     -1.969445      7.028111
  Br     -7.711516     -3.044903      6.885816
  N      -3.537011     -4.551170      5.976264
  H      -3.011990     -4.421816     -0.730508
  H      -1.428643     -2.525262     -1.125613
  H      -0.966410     -0.890426      0.730414
  H      -6.893585     -8.040212      4.171247
  H      -9.195472     -7.167649      3.721117
  H      -9.546174     -4.703727      3.320184
  H      -0.433359     -5.983902      6.059368
  H      -1.098025     -6.285699      8.456567
  H      -3.389553     -5.526221      9.197831
  N      -2.862097     -2.237268      4.748142
  N      -2.096652     -2.129478      5.652480
  H      -1.958983     -2.967384      6.280424
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670642-clSg/orca E -13946.311361511714
  N      -4.200662     -4.736286      1.858011
  C      -4.385069     -6.001738      1.187469
  C      -3.119634     -6.896080      1.185640
  N      -2.640424     -7.290608      2.484754
  C      -3.477293     -8.120424      3.310277
  C      -4.043646     -7.405950      4.554695
  N      -4.695438     -6.161648      4.260975
  Mo     -4.149837     -4.105125      3.893551
  N      -2.265518     -4.875578      4.202608
  C      -1.216751     -5.368997      3.342497
  C      -1.355938     -6.869015      2.976433
  H      -0.225341     -5.208244      3.802920
  H      -1.232582     -4.769106      2.421597
  H      -1.129605     -7.474030      3.868878
  H      -0.554922     -7.084425      2.240724
  H      -4.744516     -8.083788      5.074013
  H      -3.218992     -7.224770      5.261698
  H      -4.314037     -8.478958      2.691400
  H      -2.930973     -9.019733      3.661279
  H      -4.686057     -5.830058      0.138046
  H      -5.219336     -6.537600      1.659818
  H      -2.306450     -6.362053      0.671310
  H      -3.358522     -7.784802      0.564214
  C      -3.399834     -3.800313      1.323038
  C      -2.797152     -3.694443      0.050433
  C      -1.917709     -2.644063     -0.155618
  C      -1.646599     -1.728559      0.875077
  C      -2.309528     -1.858743      2.092507
  C      -2.074601     -0.786447      3.123815
  O      -0.953835     -0.471275      3.498830
  C      -3.270943      0.157199      3.288724
  O      -4.163142      0.267607      2.503188
  Br     -3.108602      1.341409      4.865216
  N      -3.172113     -2.871656      2.301429
  C      -6.012624     -6.051709      4.036458
  C      -7.069665     -6.977517      3.997065
  C      -8.347477     -6.478363      3.731936
  C      -8.558583     -5.118658      3.500859
  C      -7.460719     -4.244880      3.548193
  C      -7.657898     -2.788235      3.418517
  O      -8.741487     -2.293097      3.090967
  C      -6.491974     -1.971891      3.816427
  O      -5.319709     -2.379178      3.987257
  Br     -6.884126     -0.128863      4.137664
  N      -6.230986     -4.721056      3.815949
  C      -2.320161     -5.041878      5.532873
  C      -1.398609     -5.644676      6.425562
  C      -1.776552     -5.814745      7.746450
  C      -3.044383     -5.390621      8.173154
  C      -3.885100     -4.746623      7.265425
  C      -5.207285     -4.274767      7.757904
  O      -5.790169     -4.793593      8.690605
  C      -5.768427     -2.972192      7.159462
  O      -5.132358     -1.971947      7.031465
  Br     -7.713941     -3.064167      6.885930
  N      -3.534346     -4.549668      5.976600
  H      -3.012033     -4.423513     -0.729063
  H      -1.429928     -2.525708     -1.124006
  H      -0.966695     -0.890516      0.731491
  H      -6.893519     -8.038922      4.163991
  H      -9.194965     -7.166452      3.709465
  H      -9.545344     -4.700911      3.313098
  H      -0.430596     -5.982434      6.057191
  H      -1.091869     -6.282307      8.455078
  H      -3.383309     -5.523488      9.198722
  N      -2.859378     -2.235418      4.744582
  N      -2.094981     -2.126191      5.650137
  H      -1.961838     -2.963438      6.281496
