76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.247768318426
  N      -2.664116     -3.918202      2.773829
  C      -2.195767     -4.670065      1.626386
  C      -2.286690     -6.135896      2.019272
  N      -3.541839     -6.319010      2.783798
  C      -4.637733     -6.677950      1.858328
  C      -5.943118     -6.503252      2.626397
  N      -5.703469     -5.362598      3.473489
  Mo     -4.106702     -4.449932      3.955179
  N      -3.095442     -5.499150      5.174675
  C      -2.586208     -6.848160      4.944662
  C      -3.354288     -7.412535      3.763808
  H      -2.723088     -7.487104      5.821644
  H      -1.504408     -6.778486      4.756261
  H      -4.326763     -7.761219      4.121740
  H      -2.824000     -8.251007      3.301415
  H      -6.783700     -6.353141      1.942101
  H      -6.188823     -7.376636      3.248837
  H      -4.624163     -5.980190      1.015528
  H      -4.514550     -7.701590      1.491274
  H      -1.170442     -4.401703      1.355300
  H      -2.842621     -4.439706      0.765436
  H      -1.434400     -6.388595      2.655609
  H      -2.272959     -6.786183      1.140058
  C      -2.182447     -2.613826      2.886378
  C      -0.831464     -2.370417      3.094928
  C      -0.342260     -1.065028      3.145481
  C       1.044059     -0.764496      3.553148
  O       1.672232      0.205660      3.179440
  C       1.602517     -1.711596      4.592273
  O       0.961184     -2.527748      5.206707
  Cl      3.289272     -1.445390      4.915143
  C      -1.192787      0.011950      2.843194
  C      -2.529757     -0.199411      2.624189
  C      -3.063139     -1.501707      2.700240
  C      -4.451280     -1.772669      2.628441
  O      -4.986458     -2.853055      2.924909
  F      -5.287812     -0.754938      2.347233
  C      -6.745660     -4.601530      3.977228
  C      -6.855185     -4.547119      5.370075
  C      -7.848961     -3.791062      5.997034
  C      -7.962593     -3.699340      7.464848
  O      -9.007126     -3.431333      8.037662
  C      -6.691772     -3.883998      8.243923
  O      -5.564423     -3.863537      7.790479
  Cl     -6.960680     -4.059004      9.944483
  C      -8.799888     -3.131514      5.202635
  C      -8.706553     -3.173781      3.829452
  C      -7.671079     -3.867156      3.184788
  C      -7.581106     -3.696253      1.738621
  O      -8.356470     -3.192526      0.996036
  F      -6.391053     -4.156571      1.213570
  C      -2.610438     -4.989100      6.394944
  C      -1.629115     -4.007868      6.364778
  C      -1.133377     -3.455159      7.545651
  C      -0.262466     -2.256682      7.522351
  O       0.653298     -2.041192      8.288210
  C      -0.729689     -1.220339      6.533385
  O      -1.726069     -1.282154      5.848952
  Cl      0.258070      0.215494      6.526929
  C      -1.536062     -3.976179      8.777835
  C      -2.504077     -4.956912      8.825296
  C      -3.084451     -5.443429      7.648946
  C      -4.254483     -6.308415      7.687039
  O      -4.925220     -6.684635      6.773765
  F      -4.616343     -6.669336      8.943614
  H      -0.158895     -3.206384      3.214351
  H      -0.777004      1.007053      2.825128
  H      -3.194802      0.627260      2.428611
  H      -6.223710     -5.214810      5.945514
  H      -9.593202     -2.586924      5.690122
  H      -9.421206     -2.647183      3.214926
  H      -1.219326     -3.688929      5.416039
  H      -1.107663     -3.577221      9.683606
  H      -2.845922     -5.334145      9.776565
  N      -5.157770     -3.627933      5.615442
  N      -5.858483     -3.079933      6.722284
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.298984950052
  N      -2.652407     -3.910719      2.747658
  C      -2.197287     -4.665427      1.592937
  C      -2.284116     -6.129560      1.985427
  N      -3.533992     -6.315959      2.762511
  C      -4.639542     -6.673159      1.843009
  C      -5.938647     -6.502278      2.619211
  N      -5.703182     -5.361316      3.470944
  Mo     -4.093995     -4.446390      3.949009
  N      -3.067308     -5.502255      5.171122
  C      -2.553166     -6.849948      4.922688
  C      -3.332491     -7.410847      3.743396
  H      -2.685128     -7.497070      5.796978
  H      -1.470202     -6.779079      4.727589
  H      -4.302387     -7.762093      4.108687
  H      -2.804030     -8.248281      3.271381
  H      -6.783713     -6.350547      1.938870
  H      -6.179457     -7.379240      3.241167
  H      -4.632274     -5.971875      1.001368
  H      -4.515838     -7.697561      1.470930
  H      -1.171549     -4.398658      1.312582
  H      -2.851495     -4.433292      0.735761
  H      -1.425682     -6.382899      2.615312
  H      -2.278775     -6.781948      1.104517
  C      -2.163490     -2.615479      2.856592
  C      -0.801663     -2.411975      3.031771
  C      -0.273126     -1.127042      3.089732
  C       1.141713     -0.902024      3.455079
  O       1.800658      0.057891      3.087710
  C       1.698413     -1.927476      4.428814
  O       1.041308     -2.754738      5.024302
  Cl      3.416614     -1.760731      4.691294
  C      -1.106211     -0.017443      2.835301
  C      -2.459589     -0.192707      2.645662
  C      -3.026573     -1.485468      2.706571
  C      -4.425408     -1.736645      2.654266
  O      -4.976098     -2.816787      2.937857
  F      -5.247058     -0.702353      2.395036
  C      -6.756870     -4.607227      3.978766
  C      -6.851992     -4.554401      5.373163
  C      -7.840983     -3.796631      6.014418
  C      -7.913581     -3.691881      7.490862
  O      -8.950253     -3.417778      8.089994
  C      -6.616379     -3.859668      8.249595
  O      -5.464332     -3.842315      7.765395
  Cl     -6.850026     -4.007819      9.956112
  C      -8.806998     -3.143924      5.232435
  C      -8.732676     -3.189949      3.854333
  C      -7.698506     -3.879541      3.192997
  C      -7.644679     -3.702254      1.742393
  O      -8.451972     -3.198452      1.021103
  F      -6.468283     -4.158533      1.169812
  C      -2.601789     -4.968409      6.398152
  C      -1.679416     -3.918431      6.401538
  C      -1.250367     -3.350595      7.610061
  C      -0.476595     -2.082241      7.661817
  O       0.394998     -1.837885      8.475797
  C      -0.993981     -1.016012      6.710583
  O      -1.960406     -1.104750      5.988774
  Cl     -0.116643      0.496555      6.835189
  C      -1.638142     -3.923797      8.825154
  C      -2.537330     -4.970015      8.837928
  C      -3.066726     -5.473399      7.643367
  C      -4.177869     -6.421968      7.670764
  O      -4.822838     -6.850738      6.754358
  F      -4.510687     -6.812635      8.933123
  H      -0.149356     -3.272245      3.118904
  H      -0.663469      0.970858      2.823613
  H      -3.110033      0.657557      2.480836
  H      -6.214667     -5.221986      5.945119
  H      -9.596809     -2.596588      5.732021
  H      -9.460575     -2.665039      3.246889
  H      -1.273975     -3.545243      5.465777
  H      -1.256505     -3.509261      9.750220
  H      -2.870500     -5.387351      9.780042
  N      -5.106677     -3.612640      5.596602
  N      -5.759320     -3.054754      6.670798
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.345246755461
  N      -2.652058     -3.901626      2.741878
  C      -2.194465     -4.667005      1.589519
  C      -2.285280     -6.131411      1.983202
  N      -3.542961     -6.323426      2.757819
  C      -4.648193     -6.682266      1.833652
  C      -5.948420     -6.513973      2.603475
  N      -5.728231     -5.369300      3.458320
  Mo     -4.109753     -4.447817      3.946389
  N      -3.074279     -5.515554      5.187740
  C      -2.566288     -6.865730      4.924749
  C      -3.343495     -7.420292      3.743000
  H      -2.700839     -7.517540      5.797273
  H      -1.481263     -6.800673      4.726384
  H      -4.316702     -7.770815      4.103186
  H      -2.813147     -8.258616      3.268962
  H      -6.790884     -6.363339      1.917758
  H      -6.189969     -7.392743      3.225395
  H      -4.638533     -5.980180      0.990920
  H      -4.518860     -7.708544      1.461206
  H      -1.165318     -4.400870      1.311736
  H      -2.845731     -4.438466      0.726962
  H      -1.429437     -6.384792      2.618735
  H      -2.276931     -6.787114      1.101529
  C      -2.169936     -2.599189      2.857172
  C      -0.805611     -2.389326      3.049067
  C      -0.280251     -1.100021      3.116360
  C       1.132080     -0.867408      3.502355
  O       1.788657      0.101939      3.133111
  C       1.694512     -1.878509      4.499843
  O       1.041104     -2.705226      5.106666
  Cl      3.417329     -1.685281      4.779109
  C      -1.116060      0.010866      2.850816
  C      -2.469432     -0.170402      2.648494
  C      -3.034678     -1.466665      2.703816
  C      -4.435426     -1.717466      2.644267
  O      -4.991408     -2.796128      2.924134
  F      -5.248937     -0.681002      2.376495
  C      -6.798926     -4.621810      3.955685
  C      -6.892019     -4.565925      5.347687
  C      -7.878788     -3.804435      5.990794
  C      -7.915814     -3.683248      7.472903
  O      -8.946812     -3.398385      8.093059
  C      -6.599069     -3.835655      8.216698
  O      -5.414417     -3.827335      7.709490
  Cl     -6.805590     -3.945845      9.926118
  C      -8.854175     -3.160460      5.211765
  C      -8.787170     -3.215774      3.829848
  C      -7.747243     -3.904497      3.164638
  C      -7.710187     -3.726670      1.711797
  O      -8.538581     -3.224720      0.998391
  F      -6.537372     -4.178442      1.112764
  C      -2.601971     -4.984775      6.417304
  C      -1.665396     -3.943468      6.406400
  C      -1.212373     -3.373842      7.608549
  C      -0.409554     -2.120365      7.648681
  O       0.475648     -1.900748      8.461115
  C      -0.893087     -1.030748      6.688638
  O      -1.857603     -1.093036      5.969083
  Cl      0.051529      0.454017      6.801667
  C      -1.596358     -3.933903      8.833626
  C      -2.510106     -4.972193      8.862299
  C      -3.060292     -5.482421      7.675359
  C      -4.180923     -6.427546      7.746763
  O      -4.860762     -6.878334      6.858731
  F      -4.476079     -6.789637      9.034561
  H      -0.151681     -3.251427      3.143754
  H      -0.675958      1.005151      2.846026
  H      -3.123672      0.681742      2.480311
  H      -6.253361     -5.229543      5.924797
  H      -9.643971     -2.607787      5.714919
  H      -9.522047     -2.694409      3.220755
  H      -1.261811     -3.580650      5.462235
  H      -1.196822     -3.517715      9.755799
  H      -2.837680     -5.380830      9.814565
  N      -5.094507     -3.595768      5.557141
  N      -5.700290     -3.037416      6.575639
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.381722330648
  N      -2.648536     -3.892598      2.736748
  C      -2.192306     -4.669223      1.588878
  C      -2.286157     -6.132413      1.986093
  N      -3.548096     -6.327903      2.759805
  C      -4.654453     -6.688365      1.835048
  C      -5.954702     -6.519947      2.600476
  N      -5.748758     -5.370610      3.455787
  Mo     -4.118670     -4.445059      3.947481
  N      -3.074249     -5.522870      5.207034
  C      -2.572273     -6.872680      4.930762
  C      -3.348574     -7.423201      3.749721
  H      -2.709001     -7.527514      5.802137
  H      -1.486503     -6.813658      4.728824
  H      -4.324339     -7.771845      4.106341
  H      -2.818115     -8.262675      3.275235
  H      -6.795237     -6.371222      1.911110
  H      -6.196251     -7.398815      3.223681
  H      -4.642818     -5.987250      0.990628
  H      -4.520937     -7.715826      1.463934
  H      -1.161253     -4.404938      1.311784
  H      -2.841343     -4.445253      0.722591
  H      -1.432802     -6.385106      2.626175
  H      -2.276583     -6.792213      1.106114
  C      -2.171187     -2.585645      2.856183
  C      -0.806292     -2.369192      3.057072
  C      -0.285963     -1.076334      3.133615
  C       1.122279     -0.841311      3.530259
  O       1.777922      0.133246      3.169623
  C       1.683770     -1.856744      4.528074
  O       1.029503     -2.688264      5.125038
  Cl      3.411163     -1.659915      4.819353
  C      -1.122761      0.035120      2.868757
  C      -2.473571     -0.151752      2.659977
  C      -3.035673     -1.450342      2.705615
  C      -4.436835     -1.696309      2.640782
  O      -4.999363     -2.770197      2.915976
  F      -5.240575     -0.655274      2.366149
  C      -6.833641     -4.630650      3.942492
  C      -6.924091     -4.568461      5.330473
  C      -7.901041     -3.798906      5.971311
  C      -7.903379     -3.648266      7.452000
  O      -8.924196     -3.345123      8.083755
  C      -6.580438     -3.779001      8.184747
  O      -5.378029     -3.787685      7.671806
  Cl     -6.762007     -3.828564      9.894555
  C      -8.885266     -3.163811      5.193915
  C      -8.827271     -3.234227      3.811849
  C      -7.785398     -3.925401      3.147112
  C      -7.754195     -3.757785      1.695290
  O      -8.588096     -3.263369      0.980862
  F      -6.581067     -4.213478      1.092885
  C      -2.597208     -5.005034      6.437569
  C      -1.664056     -3.962431      6.420753
  C      -1.198700     -3.395117      7.617534
  C      -0.392821     -2.144269      7.644366
  O       0.500892     -1.928868      8.447898
  C      -0.875379     -1.048300      6.680444
  O      -1.841350     -1.109610      5.969856
  Cl      0.096760      0.429180      6.777658
  C      -1.569376     -3.958011      8.847003
  C      -2.480626     -5.002035      8.880979
  C      -3.040651     -5.512317      7.695894
  C      -4.153456     -6.469207      7.776160
  O      -4.838798     -6.927960      6.896869
  F      -4.427818     -6.838345      9.070842
  H      -0.150204     -3.231193      3.154349
  H      -0.686297      1.032606      2.872768
  H      -3.131021      0.700602      2.495197
  H      -6.284038     -5.225267      5.913498
  H      -9.670496     -2.601801      5.697400
  H      -9.565750     -2.717683      3.200671
  H      -1.270051     -3.594115      5.473029
  H      -1.161083     -3.542487      9.767541
  H      -2.797326     -5.415265      9.836131
  N      -5.064635     -3.567900      5.515952
  N      -5.633242     -3.011108      6.475569
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.410146375517
  N      -2.643887     -3.881361      2.729358
  C      -2.190129     -4.666141      1.585513
  C      -2.284836     -6.128342      1.983947
  N      -3.548570     -6.330120      2.756695
  C      -4.656099     -6.691434      1.832772
  C      -5.955494     -6.525502      2.596373
  N      -5.765170     -5.372529      3.453769
  Mo     -4.123116     -4.443898      3.946415
  N      -3.071133     -5.528716      5.221022
  C      -2.572859     -6.877218      4.930878
  C      -3.347715     -7.423879      3.749647
  H      -2.710739     -7.536611      5.799212
  H      -1.486646     -6.822451      4.726143
  H      -4.325521     -7.771696      4.102498
  H      -2.817099     -8.263494      3.273803
  H      -6.795198     -6.379544      1.905129
  H      -6.194358     -7.405749      3.219638
  H      -4.643947     -5.990306      0.987781
  H      -4.517879     -7.718935      1.461317
  H      -1.157827     -4.403069      1.308633
  H      -2.837293     -4.445587      0.716388
  H      -1.433615     -6.380530      2.627617
  H      -2.273676     -6.790628      1.105035
  C      -2.169887     -2.573820      2.850394
  C      -0.804730     -2.356311      3.056996
  C      -0.283962     -1.063469      3.141502
  C       1.122845     -0.831473      3.544112
  O       1.779604      0.142952      3.189004
  C       1.683598     -1.849743      4.543685
  O       1.030086     -2.679962      5.138867
  Cl      3.415906     -1.651799      4.838235
  C      -1.118050      0.050724      2.879533
  C      -2.467916     -0.136808      2.668209
  C      -3.030866     -1.435207      2.705261
  C      -4.433478     -1.674537      2.639088
  O      -5.003155     -2.743670      2.909252
  F      -5.227897     -0.627668      2.357941
  C      -6.865064     -4.644670      3.932597
  C      -6.952834     -4.579928      5.319552
  C      -7.920450     -3.806203      5.962765
  C      -7.895578     -3.626998      7.441579
  O      -8.909797     -3.310525      8.077908
  C      -6.573555     -3.732737      8.169508
  O      -5.362569     -3.753051      7.664054
  Cl     -6.732914     -3.725669      9.878745
  C      -8.915006     -3.180184      5.188367
  C      -8.866656     -3.261950      3.806873
  C      -7.823994     -3.950311      3.137229
  C      -7.802949     -3.786314      1.686592
  O      -8.642849     -3.298954      0.976488
  F      -6.629791     -4.238059      1.077556
  C      -2.593874     -5.017548      6.452030
  C      -1.663733     -3.972715      6.434161
  C      -1.194140     -3.407079      7.629292
  C      -0.383571     -2.159968      7.651822
  O       0.512311     -1.949935      8.452037
  C      -0.857730     -1.057016      6.682409
  O      -1.822063     -1.112856      5.972977
  Cl      0.142861      0.409838      6.772947
  C      -1.559934     -3.971057      8.860228
  C      -2.468919     -5.017933      8.894787
  C      -3.030635     -5.528969      7.709862
  C      -4.139377     -6.492049      7.794654
  O      -4.826476     -6.955568      6.922081
  F      -4.403372     -6.861565      9.094291
  H      -0.150462     -3.220320      3.155072
  H      -0.681777      1.049002      2.891257
  H      -3.125855      0.717299      2.509042
  H      -6.308080     -5.229699      5.905216
  H      -9.696332     -2.612369      5.693144
  H      -9.610489     -2.750082      3.196914
  H      -1.272794     -3.600935      5.485627
  H      -1.149557     -3.555614      9.780824
  H      -2.782547     -5.432720      9.850917
  N      -5.025673     -3.543330      5.473918
  N      -5.577449     -2.987489      6.394863
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.433186703832
  N      -2.637390     -3.870204      2.721077
  C      -2.187265     -4.662165      1.581060
  C      -2.282348     -6.123459      1.980000
  N      -3.546490     -6.331669      2.751974
  C      -4.656328     -6.692223      1.830262
  C      -5.954458     -6.528614      2.593812
  N      -5.778818     -5.372831      3.453925
  Mo     -4.123521     -4.444097      3.944108
  N      -3.065981     -5.533715      5.230745
  C      -2.570175     -6.880066      4.928214
  C      -3.344103     -7.423585      3.747226
  H      -2.708512     -7.544188      5.793415
  H      -1.483827     -6.828751      4.721096
  H      -4.323644     -7.770403      4.096836
  H      -2.814075     -8.263517      3.270147
  H      -6.794105     -6.385348      1.901795
  H      -6.189883     -7.410591      3.216552
  H      -4.643815     -5.990705      0.985178
  H      -4.514852     -7.719322      1.457525
  H      -1.154016     -4.400903      1.303648
  H      -2.832685     -4.444286      0.709555
  H      -1.433091     -6.375628      2.626640
  H      -2.269723     -6.787558      1.101972
  C      -2.164528     -2.563482      2.841619
  C      -0.798864     -2.346704      3.052118
  C      -0.275983     -1.055120      3.143692
  C       1.130364     -0.828361      3.550269
  O       1.790073      0.144059      3.201499
  C       1.688772     -1.852471      4.549509
  O       1.035122     -2.681235      5.141760
  Cl      3.426051     -1.658411      4.843761
  C      -1.106075      0.062510      2.886373
  C      -2.455792     -0.123818      2.674306
  C      -3.020667     -1.421195      2.703047
  C      -4.425339     -1.653383      2.637209
  O      -5.002347     -2.717336      2.902720
  F      -5.210468     -0.600184      2.349165
  C      -6.892786     -4.659123      3.926875
  C      -6.979478     -4.591926      5.315391
  C      -7.939958     -3.814789      5.961220
  C      -7.898009     -3.607146      7.437218
  O      -8.910400     -3.280593      8.071403
  C      -6.581537     -3.686975      8.166212
  O      -5.369330     -3.715453      7.678917
  Cl     -6.725801     -3.628972      9.875381
  C      -8.943532     -3.197886      5.188604
  C      -8.902462     -3.289979      3.808230
  C      -7.859549     -3.974717      3.133457
  C      -7.847541     -3.813643      1.683571
  O      -8.691943     -3.333286      0.976703
  F      -6.673382     -4.261476      1.071341
  C      -2.589873     -5.027404      6.461990
  C      -1.666039     -3.977020      6.445587
  C      -1.195980     -3.413241      7.640741
  C      -0.384033     -2.167730      7.662791
  O       0.512170     -1.959732      8.460714
  C      -0.853330     -1.060667      6.688336
  O      -1.816169     -1.113995      5.979081
  Cl      0.168179      0.398457      6.772568
  C      -1.557023     -3.980567      8.871673
  C      -2.459966     -5.032695      8.904458
  C      -3.019376     -5.544966      7.718735
  C      -4.120333     -6.518409      7.803989
  O      -4.804123     -6.988105      6.934829
  F      -4.375903     -6.892096      9.106264
  H      -0.147545     -3.213269      3.151003
  H      -0.668917      1.060549      2.905684
  H      -3.113303      0.732356      2.522157
  H      -6.328959     -5.234093      5.903380
  H      -9.722074     -2.625622      5.693301
  H      -9.651093     -2.782756      3.199538
  H      -1.278711     -3.599716      5.497299
  H      -1.147669     -3.564898      9.792982
  H      -2.770690     -5.450685      9.860310
  N      -4.983105     -3.518693      5.434517
  N      -5.536023     -2.954840      6.331590
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.452571457082
  N      -2.629354     -3.859360      2.711706
  C      -2.183839     -4.657617      1.575071
  C      -2.278733     -6.118169      1.974177
  N      -3.542200     -6.332810      2.745632
  C      -4.655296     -6.691342      1.827169
  C      -5.951979     -6.530306      2.592129
  N      -5.789776     -5.372495      3.455590
  Mo     -4.120336     -4.446392      3.940245
  N      -3.059742     -5.537905      5.237050
  C      -2.565099     -6.881851      4.924266
  C      -3.338268     -7.422836      3.742914
  H      -2.703627     -7.550963      5.785885
  H      -1.478679     -6.832902      4.715913
  H      -4.319327     -7.768574      4.089633
  H      -2.809248     -8.263362      3.265033
  H      -6.792062     -6.390184      1.900108
  H      -6.183192     -7.414385      3.213819
  H      -4.642643     -5.989104      0.982396
  H      -4.512091     -7.717751      1.452316
  H      -1.149929     -4.398704      1.296242
  H      -2.827811     -4.441843      0.701666
  H      -1.431085     -6.370593      2.623062
  H      -2.264649     -6.783406      1.096733
  C      -2.155627     -2.554684      2.829578
  C      -0.789128     -2.340533      3.041765
  C      -0.262543     -1.051241      3.138948
  C       1.144670     -0.831406      3.546842
  O       1.808908      0.137820      3.203515
  C       1.700280     -1.862901      4.544825
  O       1.045845     -2.689278      5.135753
  Cl      3.442435     -1.675762      4.834835
  C      -1.087983      0.070433      2.887742
  C      -2.438654     -0.113079      2.676884
  C      -3.006253     -1.408840      2.698122
  C      -4.413898     -1.634126      2.633884
  O      -4.998246     -2.692738      2.895077
  F      -5.189823     -0.574370      2.338860
  C      -6.915644     -4.673987      3.925344
  C      -7.001467     -4.605948      5.316587
  C      -7.955948     -3.827895      5.966452
  C      -7.900266     -3.600306      7.438930
  O      -8.911153     -3.266956      8.072380
  C      -6.587093     -3.663578      8.166868
  O      -5.381864     -3.700093      7.700462
  Cl     -6.720044     -3.568513      9.879143
  C      -8.967898     -3.217666      5.197601
  C      -8.933450     -3.316842      3.818221
  C      -7.891219     -3.997018      3.136645
  C      -7.889190     -3.834656      1.687089
  O      -8.738668     -3.358549      0.984939
  F      -6.713568     -4.274221      1.070516
  C      -2.588425     -5.032027      6.468789
  C      -1.671069     -3.975131      6.456534
  C      -1.206408     -3.411424      7.653603
  C      -0.392613     -2.167440      7.679502
  O       0.500211     -1.960370      8.479607
  C      -0.853227     -1.057477      6.698221
  O      -1.812658     -1.107502      5.985830
  Cl      0.185691      0.394133      6.780733
  C      -1.568582     -3.980096      8.883540
  C      -2.465895     -5.036636      8.912299
  C      -3.017090     -5.552053      7.724323
  C      -4.112390     -6.533391      7.806382
  O      -4.790023     -7.008743      6.937019
  F      -4.368325     -6.907382      9.110093
  H      -0.141783     -3.210153      3.141162
  H      -0.648967      1.067477      2.913865
  H      -3.095033      0.745392      2.532565
  H      -6.343171     -5.240442      5.905209
  H      -9.744045     -2.643085      5.703292
  H      -9.686770     -2.813030      3.212092
  H      -1.283424     -3.594311      5.509680
  H      -1.165017     -3.562558      9.806567
  H      -2.779078     -5.455311      9.867000
  N      -4.941737     -3.495671      5.401738
  N      -5.498099     -2.927742      6.275637
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.470179994982
  N      -2.620480     -3.849990      2.702919
  C      -2.179665     -4.654021      1.569347
  C      -2.274993     -6.113849      1.968593
  N      -3.537526     -6.333407      2.739470
  C      -4.654570     -6.688747      1.824833
  C      -5.949785     -6.529520      2.592042
  N      -5.798862     -5.370257      3.458797
  Mo     -4.114971     -4.449234      3.935358
  N      -3.053834     -5.540521      5.239691
  C      -2.559846     -6.882285      4.919682
  C      -3.332840     -7.421558      3.738455
  H      -2.698168     -7.555759      5.778277
  H      -1.473429     -6.835110      4.710567
  H      -4.315224     -7.765717      4.083131
  H      -2.805444     -8.263285      3.260398
  H      -6.790543     -6.392440      1.900215
  H      -6.176974     -7.415700      3.212446
  H      -4.641502     -5.985802      0.980456
  H      -4.511659     -7.714588      1.447617
  H      -1.145069     -4.398314      1.288864
  H      -2.822052     -4.439699      0.694119
  H      -1.428901     -6.366990      2.619414
  H      -2.259487     -6.779897      1.091546
  C      -2.144222     -2.547453      2.817250
  C      -0.777040     -2.336325      3.031627
  C      -0.246885     -1.049169      3.133435
  C       1.160785     -0.834938      3.543461
  O       1.829703      0.131124      3.205177
  C       1.712783     -1.872163      4.542198
  O       1.056994     -2.695672      5.132620
  Cl      3.458395     -1.691082      4.828983
  C      -1.067679      0.076119      2.886908
  C      -2.419355     -0.104193      2.676651
  C      -2.989411     -1.398276      2.691431
  C      -4.400020     -1.617155      2.628513
  O      -4.991329     -2.670489      2.886369
  F      -5.167119     -0.551066      2.326498
  C      -6.934683     -4.686904      3.926541
  C      -7.022461     -4.618072      5.321100
  C      -7.974900     -3.840992      5.973773
  C      -7.914617     -3.597845      7.443127
  O      -8.926427     -3.259855      8.071623
  C      -6.604267     -3.646698      8.177247
  O      -5.411381     -3.689693      7.738988
  Cl     -6.743246     -3.522923      9.896070
  C      -8.993045     -3.236774      5.206789
  C      -8.961361     -3.341162      3.828496
  C      -7.918695     -4.016516      3.142580
  C      -7.924521     -3.853222      1.692941
  O      -8.778738     -3.381953      0.994051
  F      -6.747703     -4.285708      1.073831
  C      -2.586431     -5.034486      6.471594
  C      -1.675611     -3.971238      6.462701
  C      -1.214793     -3.408200      7.661231
  C      -0.398467     -2.166048      7.690458
  O       0.492545     -1.960010      8.491428
  C      -0.851962     -1.054081      6.703803
  O      -1.809943     -1.100732      5.990383
  Cl      0.202461      0.389605      6.781280
  C      -1.576780     -3.978550      8.890399
  C      -2.468496     -5.039446      8.916098
  C      -3.012686     -5.557593      7.726481
  C      -4.101278     -6.547456      7.805679
  O      -4.772683     -7.028568      6.935425
  F      -4.356691     -6.923423      9.109742
  H      -0.133700     -3.208732      3.132876
  H      -0.626801      1.072055      2.919216
  H      -3.074371      0.756343      2.539018
  H      -6.356592     -5.244973      5.910401
  H      -9.768944     -2.661786      5.712050
  H      -9.718250     -2.841010      3.223552
  H      -1.289257     -3.587281      5.516589
  H      -1.177772     -3.559530      9.814625
  H      -2.782863     -5.459268      9.869794
  N      -4.907558     -3.468137      5.380309
  N      -5.471190     -2.896475      6.232199
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.487110555227
  N      -2.610747     -3.842496      2.694279
  C      -2.174619     -4.651449      1.563113
  C      -2.270806     -6.110500      1.962524
  N      -3.532232     -6.333564      2.733056
  C      -4.653576     -6.685545      1.822746
  C      -5.947179     -6.527901      2.593175
  N      -5.805426     -5.367352      3.462777
  Mo     -4.107526     -4.452481      3.929219
  N      -3.048166     -5.541696      5.239040
  C      -2.554345     -6.881942      4.914769
  C      -3.327338     -7.419968      3.733634
  H      -2.692503     -7.559155      5.770661
  H      -1.467862     -6.836044      4.705659
  H      -4.310897     -7.762218      4.076893
  H      -2.801915     -8.263310      3.255881
  H      -6.788836     -6.394206      1.901790
  H      -6.170113     -7.416179      3.212309
  H      -4.640346     -5.982129      0.978674
  H      -4.512342     -7.711033      1.443309
  H      -1.139380     -4.399403      1.280760
  H      -2.815555     -4.438074      0.686268
  H      -1.426015     -6.364545      2.614830
  H      -2.254093     -6.777152      1.085743
  C      -2.131066     -2.542048      2.804835
  C      -0.763314     -2.333868      3.021161
  C      -0.229891     -1.048557      3.126130
  C       1.178121     -0.838805      3.537682
  O       1.851473      0.124379      3.203780
  C       1.726862     -1.881051      4.537361
  O       1.069469     -2.701877      5.127503
  Cl      3.474934     -1.705962      4.820734
  C      -1.046609      0.079765      2.883514
  C      -2.399368     -0.097437      2.673710
  C      -2.971445     -1.389983      2.683084
  C      -4.384976     -1.603222      2.620844
  O      -4.982507     -2.651667      2.876170
  F      -5.143990     -0.531005      2.312704
  C      -6.948752     -4.698137      3.929691
  C      -7.039423     -4.629071      5.327515
  C      -7.992114     -3.855234      5.983203
  C      -7.932691     -3.602842      7.450350
  O      -8.945211     -3.262524      8.072577
  C      -6.622427     -3.642410      8.196499
  O      -5.446486     -3.691010      7.789479
  Cl     -6.782496     -3.501278      9.925825
  C      -9.015488     -3.255671      5.217822
  C      -8.984796     -3.362805      3.840488
  C      -7.941143     -4.032908      3.150941
  C      -7.954203     -3.867062      1.701115
  O      -8.813398     -3.399069      1.006118
  F      -6.776126     -4.289498      1.078783
  C      -2.585254     -5.034469      6.471283
  C      -1.679769     -3.965861      6.466099
  C      -1.223803     -3.403080      7.666246
  C      -0.404140     -2.163154      7.699188
  O       0.484354     -1.958271      8.502049
  C      -0.849329     -1.049660      6.707246
  O      -1.805948     -1.092680      5.992712
  Cl      0.218332      0.386082      6.780539
  C      -1.587721     -3.973778      8.894604
  C      -2.475404     -5.037752      8.917153
  C      -3.011889     -5.558756      7.725720
  C      -4.096005     -6.554364      7.801881
  O      -4.761867     -7.039744      6.929960
  F      -4.354205     -6.929954      9.105751
  H      -0.123602     -3.208657      3.124743
  H      -0.604055      1.074644      2.920923
  H      -3.053003      0.764839      2.541500
  H      -6.365821     -5.248743      5.916776
  H      -9.792448     -2.682243      5.722732
  H      -9.744789     -2.865989      3.236588
  H      -1.293315     -3.580290      5.520775
  H      -1.193927     -3.552966      9.820082
  H      -2.792874     -5.457411      9.869765
  N      -4.879811     -3.436539      5.368342
  N      -5.449213     -2.866766      6.198465
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.502939043651
  N      -2.600875     -3.837348      2.686441
  C      -2.168978     -4.650233      1.557054
  C      -2.266727     -6.108493      1.956563
  N      -3.527051     -6.333350      2.726900
  C      -4.653176     -6.681547      1.821344
  C      -5.945124     -6.525071      2.595952
  N      -5.809802     -5.363610      3.467891
  Mo     -4.098624     -4.455962      3.922391
  N      -3.043229     -5.541794      5.234896
  C      -2.548953     -6.881199      4.909436
  C      -3.322529     -7.418315      3.728703
  H      -2.686714     -7.561387      5.763215
  H      -1.462388     -6.836147      4.700749
  H      -4.307072     -7.758204      4.071390
  H      -2.799644     -8.263708      3.251542
  H      -6.787951     -6.394702      1.905182
  H      -6.163919     -7.415462      3.213679
  H      -4.639901     -5.977738      0.977630
  H      -4.515274     -7.706875      1.439634
  H      -1.133056     -4.402338      1.272789
  H      -2.808435     -4.437186      0.678712
  H      -1.423116     -6.363742      2.610046
  H      -2.248939     -6.775569      1.079924
  C      -2.117042     -2.539042      2.793052
  C      -0.748899     -2.333093      3.011989
  C      -0.213111     -1.049058      3.118909
  C       1.194672     -0.841631      3.532498
  O       1.871654      0.119002      3.201969
  C       1.740826     -1.886239      4.535304
  O       1.081733     -2.703604      5.126557
  Cl      3.489838     -1.715345      4.816104
  C      -1.026616      0.081328      2.878464
  C      -2.380274     -0.093379      2.668255
  C      -2.953580     -1.384683      2.673299
  C      -4.369888     -1.593269      2.610649
  O      -4.972569     -2.637142      2.864568
  F      -5.121618     -0.515394      2.296629
  C      -6.958067     -4.706944      3.935058
  C      -7.052945     -4.637364      5.335738
  C      -8.008435     -3.867697      5.993480
  C      -7.958149     -3.610233      7.459298
  O      -8.971939     -3.270548      8.072008
  C      -6.646664     -3.643976      8.226623
  O      -5.488048     -3.696320      7.853205
  Cl     -6.846901     -3.499270      9.970055
  C      -9.035290     -3.271601      5.228047
  C      -9.003150     -3.379982      3.851753
  C      -7.957856     -4.045711      3.160868
  C      -7.975924     -3.878134      1.710661
  O      -8.839657     -3.413414      1.018477
  F      -6.797332     -4.292153      1.086207
  C      -2.584119     -5.033187      6.467269
  C      -1.683330     -3.959919      6.465263
  C      -1.231116     -3.397823      7.666706
  C      -0.407343     -2.160590      7.702702
  O       0.479560     -1.957421      8.506592
  C      -0.844546     -1.045756      6.706431
  O      -1.801107     -1.084930      5.992377
  Cl      0.235345      0.381181      6.773410
  C      -1.596604     -3.968625      8.894485
  C      -2.481067     -5.035073      8.914506
  C      -3.010921     -5.558519      7.721544
  C      -4.090969     -6.559043      7.795281
  O      -4.751940     -7.047914      6.921506
  F      -4.351797     -6.934591      9.098313
  H      -0.112179     -3.209565      3.119040
  H      -0.582986      1.075408      2.920046
  H      -3.032711      0.770145      2.539762
  H      -6.372201     -5.250312      5.924771
  H      -9.814629     -2.700864      5.731746
  H      -9.765128     -2.886320      3.247820
  H      -1.297297     -3.573326      5.520326
  H      -1.207081     -3.546326      9.820880
  H      -2.801281     -5.454482      9.866153
  N      -4.857281     -3.399720      5.364513
  N      -5.434949     -2.832310      6.178621
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.516437812092
  N      -2.590871     -3.833932      2.678607
  C      -2.162750     -4.650414      1.550808
  C      -2.262434     -6.107893      1.951182
  N      -3.521849     -6.333038      2.721649
  C      -4.653407     -6.676911      1.821156
  C      -5.943754     -6.521613      2.600319
  N      -5.812274     -5.359692      3.473991
  Mo     -4.088154     -4.460514      3.915140
  N      -3.038815     -5.541710      5.230278
  C      -2.543463     -6.880786      4.905698
  C      -3.318099     -7.416862      3.724883
  H      -2.680819     -7.563662      5.757449
  H      -1.456744     -6.836005      4.698018
  H      -4.303559     -7.753876      4.067577
  H      -2.798269     -8.264791      3.248722
  H      -6.787718     -6.395077      1.910024
  H      -6.158586     -7.414121      3.216521
  H      -4.640131     -5.972551      0.977983
  H      -4.520360     -7.702101      1.436807
  H      -1.126223     -4.407047      1.264067
  H      -2.800911     -4.437732      0.671171
  H      -1.419851     -6.364209      2.605654
  H      -2.243499     -6.775577      1.074866
  C      -2.103122     -2.537960      2.780409
  C      -0.734484     -2.333033      3.001715
  C      -0.197680     -1.049684      3.109331
  C       1.209793     -0.843357      3.524034
  O       1.889450      0.115114      3.196174
  C       1.755214     -1.889762      4.529781
  O       1.094540     -2.703304      5.122840
  Cl      3.504571     -1.723782      4.805605
  C      -1.009407      0.081966      2.871050
  C      -2.363791     -0.091435      2.660300
  C      -2.937159     -1.382088      2.661228
  C      -4.355991     -1.587663      2.596722
  O      -4.962564     -2.627261      2.850223
  F      -5.101192     -0.505108      2.276517
  C      -6.962312     -4.712868      3.943395
  C      -7.060078     -4.643641      5.345248
  C      -8.018468     -3.878932      6.005167
  C      -7.981548     -3.625477      7.470330
  O      -8.994998     -3.288408      8.076199
  C      -6.666137     -3.666631      8.259079
  O      -5.518105     -3.723807      7.910472
  Cl     -6.916499     -3.538438     10.018545
  C      -9.047408     -3.282644      5.240508
  C      -9.013697     -3.389511      3.864995
  C      -7.967598     -4.052705      3.173422
  C      -7.988777     -3.881785      1.722920
  O      -8.856053     -3.417471      1.033843
  F      -6.809453     -4.285507      1.096277
  C      -2.585740     -5.030539      6.463177
  C      -1.689179     -3.953035      6.464293
  C      -1.242539     -3.390023      7.666972
  C      -0.413357     -2.156468      7.705297
  O       0.470765     -1.954771      8.511573
  C      -0.839543     -1.041220      6.702610
  O      -1.796296     -1.075902      5.989585
  Cl      0.252855      0.375573      6.762895
  C      -1.612646     -3.958520      8.894505
  C      -2.495325     -5.026365      8.912097
  C      -3.016581     -5.554024      7.717270
  C      -4.094970     -6.556776      7.788446
  O      -4.751011     -7.048471      6.912350
  F      -4.362794     -6.928415      9.090699
  H      -0.099803     -3.210396      3.112959
  H      -0.565640      1.075664      2.916325
  H      -3.015620      0.772748      2.534757
  H      -6.371082     -5.250141      5.932029
  H      -9.828836     -2.715153      5.744069
  H      -9.776527     -2.897082      3.261264
  H      -1.301672     -3.567335      5.519770
  H      -1.229068     -3.533314      9.821829
  H      -2.821274     -5.443035      9.862842
  N      -4.834942     -3.360882      5.361272
  N      -5.418063     -2.801577      6.164064
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.527605807558
  N      -2.581808     -3.831745      2.671830
  C      -2.156488     -4.651777      1.545768
  C      -2.258652     -6.108490      1.947795
  N      -3.517409     -6.332164      2.718572
  C      -4.654920     -6.670526      1.823131
  C      -5.943645     -6.516197      2.606839
  N      -5.813514     -5.354527      3.481850
  Mo     -4.076847     -4.465573      3.908579
  N      -3.035260     -5.541661      5.225849
  C      -2.538314     -6.880475      4.903326
  C      -3.314912     -7.415422      3.722891
  H      -2.674612     -7.565690      5.753456
  H      -1.451537     -6.835266      4.696286
  H      -4.301105     -7.749004      4.066571
  H      -2.798899     -8.266302      3.247739
  H      -6.788622     -6.393491      1.916640
  H      -6.155178     -7.410914      3.221143
  H      -4.641444     -5.965014      0.980983
  H      -4.528219     -7.695416      1.435314
  H      -1.119362     -4.413296      1.256191
  H      -2.793316     -4.439391      0.664952
  H      -1.417148     -6.365804      2.603328
  H      -2.238396     -6.777091      1.072070
  C      -2.090528     -2.538147      2.767891
  C      -0.721299     -2.333388      2.992157
  C      -0.184798     -1.050238      3.099993
  C       1.222239     -0.844173      3.515705
  O       1.903655      0.112021      3.189683
  C       1.768533     -1.891210      4.525418
  O       1.106071     -2.698938      5.122349
  Cl      3.517664     -1.730847      4.793709
  C      -0.995628      0.082170      2.863349
  C      -2.350263     -0.090712      2.651221
  C      -2.922895     -1.381127      2.647879
  C      -4.343647     -1.585016      2.579816
  O      -4.953037     -2.620583      2.833882
  F      -5.082885     -0.499156      2.252058
  C      -6.963635     -4.714962      3.955025
  C      -7.064396     -4.645930      5.357040
  C      -8.026973     -3.885399      6.016924
  C      -8.010504     -3.639823      7.481666
  O      -9.024920     -3.305705      8.079928
  C      -6.692505     -3.696383      8.292230
  O      -5.545901     -3.758574      7.960693
  Cl     -6.998085     -3.599641     10.064394
  C      -9.055247     -3.286921      5.251200
  C      -9.018252     -3.391149      3.876298
  C      -7.971429     -4.054334      3.187044
  C      -7.992157     -3.882501      1.735855
  O      -8.861508     -3.419733      1.047698
  F      -6.813294     -4.281835      1.109140
  C      -2.588165     -5.028398      6.459366
  C      -1.697508     -3.945582      6.462335
  C      -1.254942     -3.381458      7.665605
  C      -0.420543     -2.151795      7.704422
  O       0.462129     -1.951084      8.511953
  C      -0.836540     -1.037344      6.694997
  O      -1.795372     -1.067801      5.985089
  Cl      0.269578      0.367857      6.743356
  C      -1.627479     -3.948703      8.893254
  C      -2.506746     -5.019293      8.909318
  C      -3.020161     -5.551944      7.713095
  C      -4.093875     -6.559831      7.782348
  O      -4.743980     -7.055848      6.904179
  F      -4.365577     -6.930238      9.083509
  H      -0.088001     -3.211015      3.108653
  H      -0.552396      1.075817      2.912387
  H      -3.001828      0.773818      2.527884
  H      -6.367069     -5.246025      5.940883
  H      -9.838985     -2.722194      5.753871
  H      -9.780105     -2.898844      3.271361
  H      -1.310983     -3.560080      5.517503
  H      -1.249062     -3.520419      9.821129
  H      -2.836485     -5.434115      9.859454
  N      -4.811831     -3.319368      5.356722
  N      -5.403226     -2.763400      6.157823
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.536657817074
  N      -2.573878     -3.829696      2.665603
  C      -2.150370     -4.653470      1.541379
  C      -2.254755     -6.109557      1.945636
  N      -3.513156     -6.331568      2.716880
  C      -4.656101     -6.665174      1.826042
  C      -5.943281     -6.513172      2.614007
  N      -5.814274     -5.351444      3.489691
  Mo     -4.066108     -4.472035      3.902727
  N      -3.032387     -5.543373      5.224387
  C      -2.533719     -6.881766      4.902762
  C      -3.311776     -7.415042      3.722077
  H      -2.668684     -7.569602      5.750920
  H      -1.446907     -6.835190      4.695993
  H      -4.298621     -7.745582      4.066661
  H      -2.799205     -8.268479      3.247560
  H      -6.788752     -6.395478      1.923187
  H      -6.151106     -7.410291      3.226384
  H      -4.643262     -5.958046      0.985208
  H      -4.534903     -7.689501      1.434321
  H      -1.112710     -4.419287      1.248870
  H      -2.786107     -4.441723      0.659552
  H      -1.414167     -6.367141      2.602335
  H      -2.232834     -6.779415      1.070731
  C      -2.081002     -2.538491      2.756065
  C      -0.710826     -2.332987      2.982835
  C      -0.176080     -1.049949      3.091878
  C       1.231551     -0.846140      3.506753
  O       1.914547      0.107838      3.183748
  C       1.781120     -1.899842      4.514242
  O       1.116769     -2.703491      5.112312
  Cl      3.531436     -1.750931      4.768200
  C      -0.987050      0.083191      2.858961
  C      -2.341590     -0.090273      2.644123
  C      -2.912785     -1.380888      2.634500
  C      -4.335518     -1.584155      2.558932
  O      -4.947656     -2.615411      2.812802
  F      -5.068059     -0.495269      2.222437
  C      -6.962645     -4.714898      3.967499
  C      -7.062878     -4.645124      5.369145
  C      -8.026190     -3.886256      6.028404
  C      -8.023183     -3.652343      7.493067
  O      -9.034157     -3.314650      8.090795
  C      -6.700140     -3.740012      8.312798
  O      -5.554154     -3.815386      7.984489
  Cl     -7.042854     -3.677917     10.092450
  C      -9.053086     -3.282873      5.263371
  C      -9.016001     -3.385254      3.888428
  C      -7.970730     -4.051571      3.200606
  C      -7.992074     -3.877872      1.748346
  O      -8.863377     -3.413483      1.063347
  F      -6.814114     -4.270685      1.119192
  C      -2.593640     -5.027882      6.459559
  C      -1.711118     -3.937674      6.464420
  C      -1.275435     -3.369605      7.668300
  C      -0.439641     -2.141473      7.707333
  O       0.439534     -1.938324      8.518852
  C      -0.847763     -1.029639      6.690925
  O      -1.808888     -1.057356      5.983953
  Cl      0.266358      0.369490      6.731952
  C      -1.650783     -3.936163      8.895925
  C      -2.524519     -5.011132      8.910241
  C      -3.028173     -5.551131      7.712547
  C      -4.096702     -6.564561      7.780537
  O      -4.741342     -7.065948      6.901097
  F      -4.373246     -6.931064      9.081764
  H      -0.078080     -3.210537      3.103472
  H      -0.545002      1.077129      2.912700
  H      -2.993389      0.774386      2.522799
  H      -6.355877     -5.237611      5.949345
  H      -9.836516     -2.718326      5.766699
  H      -9.776486     -2.891146      3.283152
  H      -1.325497     -3.551958      5.519401
  H      -1.279867     -3.503109      9.824636
  H      -2.858884     -5.423570      9.859846
  N      -4.787732     -3.281060      5.343703
  N      -5.373905     -2.735338      6.136051
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.544071921636
  N      -2.569329     -3.828052      2.664405
  C      -2.145129     -4.654359      1.541853
  C      -2.251803     -6.110022      1.947028
  N      -3.510144     -6.329842      2.717921
  C      -4.657899     -6.657477      1.830598
  C      -5.943625     -6.508327      2.622961
  N      -5.814229     -5.347365      3.499611
  Mo     -4.056525     -4.478019      3.900165
  N      -3.031756     -5.545733      5.221841
  C      -2.530259     -6.883334      4.901536
  C      -3.310540     -7.415040      3.721995
  H      -2.662314     -7.573202      5.748392
  H      -1.443705     -6.834144      4.693906
  H      -4.297711     -7.742595      4.068295
  H      -2.801921     -8.270585      3.246982
  H      -6.789463     -6.394796      1.931294
  H      -6.148309     -7.408246      3.232499
  H      -4.645758     -5.947491      0.992145
  H      -4.542330     -7.680637      1.433636
  H      -1.106868     -4.423549      1.247786
  H      -2.779025     -4.442073      0.658882
  H      -1.412495     -6.368070      2.605247
  H      -2.227423     -6.780574      1.072618
  C      -2.074594     -2.538781      2.748041
  C      -0.703475     -2.332526      2.978243
  C      -0.171212     -1.049403      3.088449
  C       1.237617     -0.845934      3.503067
  O       1.921256      0.104987      3.176240
  C       1.788983     -1.898021      4.515174
  O       1.121306     -2.691132      5.123671
  Cl      3.539693     -1.756243      4.757261
  C      -0.982513      0.083359      2.855412
  C      -2.336457     -0.090709      2.636547
  C      -2.906342     -1.381368      2.622708
  C      -4.330873     -1.584285      2.537621
  O      -4.946115     -2.610854      2.791191
  F      -5.055862     -0.494372      2.185684
  C      -6.962172     -4.712868      3.981502
  C      -7.066174     -4.641438      5.383437
  C      -8.034526     -3.882652      6.037355
  C      -8.055098     -3.654231      7.501684
  O      -9.067985     -3.314239      8.090140
  C      -6.734083     -3.764467      8.339104
  O      -5.587426     -3.847915      8.017323
  Cl     -7.118409     -3.742171     10.118575
  C      -9.056159     -3.276720      5.267223
  C      -9.014033     -3.378285      3.892408
  C      -7.967932     -4.048413      3.211813
  C      -7.986564     -3.878535      1.757138
  O      -8.859459     -3.417576      1.072458
  F      -6.812302     -4.275139      1.128376
  C      -2.596710     -5.028738      6.457801
  C      -1.722986     -3.931276      6.461925
  C      -1.285900     -3.362558      7.665049
  C      -0.445554     -2.137912      7.702263
  O       0.435041     -1.936753      8.514674
  C      -0.845788     -1.029430      6.681464
  O      -1.811626     -1.050890      5.978498
  Cl      0.285700      0.355984      6.702973
  C      -1.656790     -3.932686      8.892815
  C      -2.523327     -5.013124      8.907656
  C      -3.023937     -5.557836      7.710342
  C      -4.081021     -6.582137      7.779051
  O      -4.720980     -7.089741      6.899347
  F      -4.351703     -6.954097      9.079609
  H      -0.071103     -3.209564      3.104525
  H      -0.541721      1.077686      2.912723
  H      -2.988252      0.773993      2.515063
  H      -6.352627     -5.227372      5.962347
  H      -9.841391     -2.711806      5.767454
  H      -9.771094     -2.883501      3.283391
  H      -1.344676     -3.543465      5.515225
  H      -1.287024     -3.498172      9.821367
  H      -2.854758     -5.427525      9.857505
  N      -4.767121     -3.238446      5.335913
  N      -5.359565     -2.681929      6.133430
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.550225400617
  N      -2.565314     -3.827904      2.661621
  C      -2.140056     -4.657896      1.541227
  C      -2.248755     -6.112999      1.948466
  N      -3.507596     -6.331179      2.719334
  C      -4.659539     -6.653498      1.834577
  C      -5.943848     -6.507077      2.630627
  N      -5.813957     -5.346476      3.507467
  Mo     -4.047143     -4.486528      3.896986
  N      -3.030812     -5.550698      5.223555
  C      -2.526985     -6.887474      4.902147
  C      -3.309108     -7.418051      3.723129
  H      -2.655667     -7.579249      5.747650
  H      -1.441022     -6.834868      4.692513
  H      -4.296601     -7.742969      4.070872
  H      -2.803814     -8.275234      3.247561
  H      -6.789909     -6.397720      1.938263
  H      -6.145555     -7.409000      3.238321
  H      -4.648469     -5.940131      0.998908
  H      -4.548089     -7.675056      1.432054
  H      -1.101494     -4.429562      1.246015
  H      -2.772508     -4.446105      0.657132
  H      -1.410637     -6.370231      2.608549
  H      -2.222045     -6.785249      1.075417
  C      -2.071061     -2.537884      2.739623
  C      -0.699500     -2.329563      2.970746
  C      -0.170687     -1.045676      3.085346
  C       1.240171     -0.842371      3.497237
  O       1.922413      0.109482      3.168662
  C       1.795848     -1.898982      4.502908
  O       1.128086     -2.689461      5.116238
  Cl      3.549737     -1.768109      4.726127
  C      -0.984139      0.086178      2.857890
  C      -2.337075     -0.090151      2.634660
  C      -2.903848     -1.381790      2.612790
  C      -4.329521     -1.585460      2.513717
  O      -4.948997     -2.607999      2.764084
  F      -5.045956     -0.495079      2.144255
  C      -6.959335     -4.710150      3.993902
  C      -7.061873     -4.636713      5.395850
  C      -8.029719     -3.874513      6.045708
  C      -8.060072     -3.655734      7.510144
  O      -9.067557     -3.303214      8.098508
  C      -6.739333     -3.806980      8.348637
  O      -5.598506     -3.907701      8.017993
  Cl     -7.138655     -3.819154     10.125127
  C      -9.046382     -3.262355      5.274309
  C      -9.004412     -3.364780      3.899397
  C      -7.961260     -4.042303      3.222447
  C      -7.979559     -3.874779      1.765754
  O      -8.853598     -3.412382      1.083656
  F      -6.807700     -4.270979      1.135921
  C      -2.603398     -5.032503      6.462121
  C      -1.739115     -3.927532      6.466293
  C      -1.305538     -3.354573      7.668482
  C      -0.463721     -2.131076      7.703677
  O       0.412594     -1.928529      8.521711
  C      -0.856191     -1.026985      6.678113
  O      -1.826497     -1.041624      5.980483
  Cl      0.283236      0.353057      6.693152
  C      -1.675527     -3.926173      8.896254
  C      -2.535528     -5.011682      8.911170
  C      -3.029974     -5.563338      7.713893
  C      -4.080998     -6.593229      7.782873
  O      -4.718104     -7.105020      6.903169
  F      -4.352640     -6.963662      9.084007
  H      -0.066395     -3.205788      3.099213
  H      -0.545913      1.081334      2.921491
  H      -2.990190      0.773919      2.515102
  H      -6.340212     -5.214623      5.972808
  H      -9.829219     -2.693473      5.773999
  H      -9.758262     -2.866865      3.288995
  H      -1.365330     -3.538577      5.518451
  H      -1.310665     -3.487672      9.824968
  H      -2.868457     -5.424782      9.861138
  N      -4.743216     -3.204444      5.316900
  N      -5.323710     -2.647162      6.109356
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.555327442677
  N      -2.564992     -3.828176      2.661550
  C      -2.137190     -4.661419      1.543310
  C      -2.247119     -6.115973      1.952742
  N      -3.506547     -6.333176      2.723305
  C      -4.661729     -6.649501      1.839892
  C      -5.944836     -6.505082      2.638868
  N      -5.813336     -5.345243      3.515613
  Mo     -4.038772     -4.495427      3.896321
  N      -3.030325     -5.556131      5.227106
  C      -2.523855     -6.891828      4.903645
  C      -3.308899     -7.422113      3.726057
  H      -2.647534     -7.585098      5.748468
  H      -1.438976     -6.834791      4.690273
  H      -4.296456     -7.744409      4.075902
  H      -2.807003     -8.280550      3.249419
  H      -6.791098     -6.398772      1.946119
  H      -6.144744     -7.408387      3.245187
  H      -4.651336     -5.931703      1.008013
  H      -4.553713     -7.668855      1.430911
  H      -1.098452     -4.434561      1.248065
  H      -2.767990     -4.450478      0.657896
  H      -1.410217     -6.371512      2.614989
  H      -2.217781     -6.790182      1.081409
  C      -2.072171     -2.535997      2.733760
  C      -0.701083     -2.326590      2.965554
  C      -0.174313     -1.042018      3.083414
  C       1.238608     -0.837952      3.490502
  O       1.917495      0.115846      3.158189
  C       1.798913     -1.893840      4.491339
  O       1.133096     -2.679188      5.114100
  Cl      3.555915     -1.772237      4.694905
  C      -0.989704      0.088784      2.861135
  C      -2.341792     -0.089244      2.634287
  C      -2.905774     -1.381820      2.605126
  C      -4.331700     -1.586331      2.491083
  O      -4.956271     -2.605681      2.737357
  F      -5.039464     -0.496185      2.102311
  C      -6.956288     -4.706016      4.005595
  C      -7.059692     -4.630419      5.407589
  C      -8.027857     -3.862154      6.050339
  C      -8.070519     -3.649753      7.514480
  O      -9.074208     -3.280454      8.098113
  C      -6.756721     -3.840370      8.356615
  O      -5.620659     -3.957316      8.015359
  Cl     -7.167107     -3.882374     10.125580
  C      -9.036780     -3.243511      5.274944
  C      -8.992607     -3.348020      3.900576
  C      -7.952263     -4.035031      3.229759
  C      -7.969027     -3.873687      1.770945
  O      -8.843638     -3.411801      1.089323
  F      -6.801380     -4.276988      1.141210
  C      -2.608066     -5.036983      6.467455
  C      -1.754715     -3.923552      6.471609
  C      -1.321958     -3.348748      7.673132
  C      -0.478926     -2.126076      7.707670
  O       0.393288     -1.924012      8.530836
  C      -0.860930     -1.026309      6.677410
  O      -1.832475     -1.034238      5.981192
  Cl      0.294526      0.341269      6.678001
  C      -1.686984     -3.925260      8.900401
  C      -2.537749     -5.017690      8.915176
  C      -3.027996     -5.574207      7.718098
  C      -4.068136     -6.614238      7.786151
  O      -4.700249     -7.130965      6.905666
  F      -4.334467     -6.990930      9.086712
  H      -0.067702     -3.202313      3.095955
  H      -0.553587      1.084481      2.930263
  H      -2.995942      0.774177      2.516244
  H      -6.332744     -5.201153      5.984562
  H      -9.817089     -2.668975      5.772107
  H      -9.741521     -2.846658      3.287160
  H      -1.389092     -3.530727      5.522349
  H      -1.324902     -3.484796      9.829261
  H      -2.867858     -5.433201      9.865061
  N      -4.720243     -3.175729      5.299954
  N      -5.288976     -2.604210      6.090876
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.559617213230
  N      -2.566904     -3.829189      2.661772
  C      -2.135730     -4.665169      1.545437
  C      -2.245727     -6.119358      1.957010
  N      -3.505622     -6.336952      2.727401
  C      -4.663231     -6.647924      1.844800
  C      -5.945097     -6.504765      2.646425
  N      -5.811803     -5.344707      3.522107
  Mo     -4.030540     -4.505113      3.896335
  N      -3.029088     -5.562922      5.232028
  C      -2.519822     -6.897245      4.904883
  C      -3.308047     -7.427659      3.729102
  H      -2.637210     -7.592192      5.748846
  H      -1.436402     -6.835113      4.686292
  H      -4.295519     -7.747654      4.081240
  H      -2.808987     -8.286932      3.251246
  H      -6.791888     -6.401465      1.953878
  H      -6.143334     -7.408645      3.252622
  H      -4.653754     -5.925355      1.017040
  H      -4.557410     -7.664869      1.429357
  H      -1.096761     -4.438683      1.251112
  H      -2.764844     -4.455472      0.658649
  H      -1.409782     -6.372157      2.621464
  H      -2.213544     -6.795704      1.087519
  C      -2.076469     -2.534185      2.729135
  C      -0.706181     -2.324092      2.961865
  C      -0.181083     -1.038909      3.084369
  C       1.233584     -0.833565      3.486129
  O       1.907663      0.123341      3.150827
  C       1.801722     -1.890551      4.476458
  O       1.141589     -2.674102      5.107395
  Cl      3.562558     -1.777485      4.656583
  C      -0.998747      0.090837      2.868049
  C      -2.349903     -0.088647      2.636698
  C      -2.911165     -1.382139      2.599126
  C      -4.336649     -1.587044      2.468040
  O      -4.967015     -2.603117      2.708564
  F      -5.034920     -0.496878      2.059689
  C      -6.952249     -4.701461      4.014354
  C      -7.056665     -4.624375      5.416487
  C      -8.024133     -3.849732      6.053093
  C      -8.075141     -3.643588      7.517721
  O      -9.074095     -3.254828      8.097292
  C      -6.771463     -3.873860      8.361163
  O      -5.641014     -4.005631      8.004738
  Cl     -7.181677     -3.939639     10.121321
  C      -9.025368     -3.224196      5.274279
  C      -8.979294     -3.330548      3.900410
  C      -7.942083     -4.026767      3.234233
  C      -7.958917     -3.870405      1.773875
  O      -8.833821     -3.406489      1.093982
  F      -6.794635     -4.276604      1.142657
  C      -2.611668     -5.043395      6.473759
  C      -1.768579     -3.922098      6.477310
  C      -1.336704     -3.344730      7.677727
  C      -0.493244     -2.122049      7.711736
  O       0.372058     -1.918608      8.542190
  C      -0.864468     -1.026564      6.676289
  O      -1.839037     -1.026218      5.984380
  Cl      0.297255      0.336740      6.676236
  C      -1.696530     -3.925137      8.904960
  C      -2.538787     -5.023796      8.920471
  C      -3.025717     -5.585238      7.724108
  C      -4.057966     -6.632453      7.793195
  O      -4.689500     -7.151259      6.913627
  F      -4.321110     -7.010052      9.094265
  H      -0.072382     -3.199438      3.093128
  H      -0.564848      1.087008      2.943586
  H      -3.005101      0.774120      2.520395
  H      -6.325688     -5.188319      5.994156
  H      -9.802482     -2.643647      5.769455
  H      -9.723340     -2.825121      3.284590
  H      -1.411268     -3.526169      5.526402
  H      -1.336982     -3.482206      9.833600
  H      -2.866405     -5.440640      9.870650
  N      -4.696305     -3.153436      5.281253
  N      -5.248975     -2.562149      6.069281
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.563163242065
  N      -2.571235     -3.828819      2.662863
  C      -2.136182     -4.666780      1.548080
  C      -2.244744     -6.120968      1.961436
  N      -3.504653     -6.340362      2.731833
  C      -4.664266     -6.645750      1.849567
  C      -5.944969     -6.503203      2.653705
  N      -5.809270     -5.342940      3.528601
  Mo     -4.022353     -4.513576      3.898224
  N      -3.026843     -5.569576      5.238269
  C      -2.515365     -6.902466      4.906527
  C      -3.306967     -7.432629      3.732350
  H      -2.626380     -7.599445      5.749587
  H      -1.433474     -6.835585      4.682349
  H      -4.294464     -7.750110      4.086656
  H      -2.810584     -8.292723      3.253344
  H      -6.792741     -6.401533      1.961867
  H      -6.142041     -7.407360      3.259995
  H      -4.655475     -5.917698      1.026585
  H      -4.560381     -7.659967      1.427131
  H      -1.096972     -4.439703      1.255365
  H      -2.763673     -4.458477      0.659989
  H      -1.409268     -6.370315      2.627735
  H      -2.209525     -6.799111      1.093520
  C      -2.083751     -2.531074      2.725704
  C      -0.714035     -2.320701      2.958713
  C      -0.189676     -1.035260      3.084338
  C       1.227222     -0.828537      3.478030
  O       1.895590      0.131652      3.139273
  C       1.804111     -1.884267      4.459840
  O       1.150561     -2.663506      5.102633
  Cl      3.568828     -1.779025      4.615199
  C      -1.009577      0.093565      2.873910
  C      -2.360190     -0.086915      2.639474
  C      -2.919479     -1.381014      2.594422
  C      -4.344437     -1.585505      2.446337
  O      -4.980834     -2.598051      2.680184
  F      -5.032331     -0.494638      2.018717
  C      -6.947251     -4.695310      4.021750
  C      -7.053304     -4.615012      5.423951
  C      -8.019314     -3.832577      6.054340
  C      -8.076779     -3.628496      7.519445
  O      -9.070393     -3.216475      8.093275
  C      -6.785817     -3.893622      8.365537
  O      -5.661072     -4.039102      7.994243
  Cl     -7.191059     -3.971581     10.117355
  C      -9.012700     -3.200904      5.271207
  C      -8.965066     -3.312126      3.897980
  C      -7.931656     -4.019115      3.236853
  C      -7.950466     -3.874855      1.774656
  O      -8.828083     -3.417395      1.093725
  F      -6.796220     -4.303034      1.141821
  C      -2.614307     -5.050695      6.481379
  C      -1.783029     -3.920260      6.487982
  C      -1.354229     -3.343085      7.689377
  C      -0.512876     -2.118867      7.726945
  O       0.343464     -1.912802      8.566143
  C      -0.871957     -1.027658      6.684569
  O      -1.840735     -1.027002      5.984576
  Cl      0.310574      0.318240      6.664852
  C      -1.708610     -3.930710      8.914980
  C      -2.539903     -5.037435      8.927619
  C      -3.021250     -5.601192      7.729962
  C      -4.041972     -6.659623      7.795317
  O      -4.664170     -7.185066      6.913146
  F      -4.295827     -7.050205      9.094475
  H      -0.079773     -3.195766      3.090006
  H      -0.577449      1.090087      2.954642
  H      -3.016193      0.775361      2.524750
  H      -6.319921     -5.172525      6.003811
  H      -9.786175     -2.613055      5.763486
  H      -9.704731     -2.804219      3.279075
  H      -1.434211     -3.517781      5.536820
  H      -1.352743     -3.487299      9.844769
  H      -2.863887     -5.459626      9.876669
  N      -4.671521     -3.134774      5.263831
  N      -5.203949     -2.516828      6.044175
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.565983057910
  N      -2.577027     -3.830886      2.662582
  C      -2.137356     -4.670866      1.549445
  C      -2.242915     -6.125213      1.964835
  N      -3.502485     -6.347894      2.735521
  C      -4.663706     -6.649887      1.854243
  C      -5.942768     -6.507211      2.661133
  N      -5.805554     -5.343748      3.532247
  Mo     -4.013976     -4.524141      3.900011
  N      -3.023648     -5.578631      5.244894
  C      -2.508918     -6.909561      4.908015
  C      -3.303529     -7.440491      3.735789
  H      -2.612375     -7.608690      5.749911
  H      -1.428776     -6.837197      4.677561
  H      -4.290762     -7.756133      4.092464
  H      -2.808815     -8.301250      3.256291
  H      -6.791931     -6.409672      1.970987
  H      -6.137258     -7.409962      3.270447
  H      -4.656560     -5.917597      1.034949
  H      -4.560690     -7.661966      1.426622
  H      -1.097933     -4.442148      1.258983
  H      -2.763209     -4.464730      0.659920
  H      -1.407430     -6.369860      2.632849
  H      -2.204109     -6.805271      1.098574
  C      -2.092860     -2.530137      2.722069
  C      -0.723533     -2.318638      2.956477
  C      -0.200755     -1.032726      3.086744
  C       1.217916     -0.823546      3.472832
  O       1.879196      0.141856      3.134162
  C       1.808426     -1.883392      4.438743
  O       1.165552     -2.665912      5.087480
  Cl      3.577255     -1.784247      4.563644
  C      -1.023537      0.094934      2.882806
  C      -2.373096     -0.087069      2.643818
  C      -2.930052     -1.381857      2.589857
  C      -4.354171     -1.585533      2.423424
  O      -4.996677     -2.594432      2.649456
  F      -5.030496     -0.493296      1.976888
  C      -6.941914     -4.691636      4.024408
  C      -7.049595     -4.611583      5.426526
  C      -8.014496     -3.825443      6.054666
  C      -8.075545     -3.625834      7.520460
  O      -9.063901     -3.194435      8.090707
  C      -6.796904     -3.921062      8.367275
  O      -5.676286     -4.073678      7.981089
  Cl     -7.191872     -4.011026     10.112175
  C      -9.002632     -3.188193      5.270196
  C      -8.953071     -3.298969      3.897312
  C      -7.922109     -4.011175      3.237432
  C      -7.942513     -3.865545      1.775046
  O      -8.815115     -3.391152      1.099139
  F      -6.780707     -4.268124      1.140836
  C      -2.615873     -5.059556      6.488547
  C      -1.792662     -3.922949      6.495130
  C      -1.366162     -3.342843      7.695560
  C      -0.525106     -2.118053      7.733984
  O       0.320355     -1.907090      8.583069
  C      -0.868913     -1.032265      6.681291
  O      -1.843273     -1.019931      5.989502
  Cl      0.305189      0.321578      6.684782
  C      -1.717128     -3.932278      8.921563
  C      -2.542058     -5.043617      8.934813
  C      -3.019798     -5.611758      7.737630
  C      -4.037297     -6.673238      7.804749
  O      -4.666732     -7.193398      6.924688
  F      -4.298503     -7.053213      9.105685
  H      -0.088167     -3.193085      3.087427
  H      -0.593899      1.092024      2.969851
  H      -3.030240      0.774537      2.530911
  H      -6.314277     -5.164681      6.007174
  H      -9.773331     -2.596141      5.761858
  H      -9.688805     -2.786517      3.277481
  H      -1.450648     -3.518703      5.542549
  H      -1.364102     -3.486097      9.851087
  H      -2.865287     -5.465829      9.884155
  N      -4.646221     -3.121817      5.245054
  N      -5.156225     -2.474986      6.019369
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.568398134122
  N      -2.584090     -3.827496      2.663512
  C      -2.139833     -4.668477      1.551530
  C      -2.241310     -6.123378      1.968067
  N      -3.500021     -6.350333      2.738842
  C      -4.662608     -6.646683      1.857513
  C      -5.940503     -6.503526      2.666396
  N      -5.800806     -5.339303      3.536814
  Mo     -4.005270     -4.529613      3.904466
  N      -3.019923     -5.584871      5.252523
  C      -2.503412     -6.913987      4.909666
  C      -3.300739     -7.443785      3.738167
  H      -2.600813     -7.616110      5.749622
  H      -1.424745     -6.837481      4.674093
  H      -4.288120     -7.757043      4.096493
  H      -2.808022     -8.305374      3.258116
  H      -6.791016     -6.406173      1.977731
  H      -6.134193     -7.405775      3.276636
  H      -4.655577     -5.908715      1.043292
  H      -4.561609     -7.656001      1.423116
  H      -1.100218     -4.437617      1.263746
  H      -2.764100     -4.464085      0.660766
  H      -1.405430     -6.363642      2.637153
  H      -2.198883     -6.804261      1.102641
  C      -2.102585     -2.524514      2.720483
  C      -0.733049     -2.312992      2.954770
  C      -0.210144     -1.027391      3.087544
  C       1.211205     -0.817533      3.462546
  O       1.866665      0.151632      3.123764
  C       1.815036     -1.881902      4.414041
  O       1.181866     -2.661952      5.074232
  Cl      3.587141     -1.788774      4.507977
  C      -1.034653      0.100022      2.890781
  C      -2.383755     -0.082255      2.649765
  C      -2.940003     -1.376986      2.588154
  C      -4.363816     -1.578004      2.405151
  O      -5.012894     -2.582699      2.622820
  F      -5.027325     -0.482613      1.942361
  C      -6.935796     -4.683808      4.027094
  C      -7.045237     -4.600445      5.428683
  C      -8.008929     -3.809778      6.053725
  C      -8.073761     -3.610913      7.519643
  O      -9.055883     -3.157811      8.085076
  C      -6.807657     -3.932633      8.369103
  O      -5.691345     -4.092189      7.972297
  Cl     -7.194131     -4.026370     10.109700
  C      -8.991731     -3.168349      5.265989
  C      -8.941629     -3.284829      3.893645
  C      -7.914318     -4.005573      3.237008
  C      -7.941392     -3.878500      1.772870
  O      -8.824542     -3.429348      1.093426
  F      -6.802761     -4.335006      1.134211
  C      -2.618106     -5.067493      6.497765
  C      -1.803476     -3.924303      6.509517
  C      -1.381461     -3.345649      7.711852
  C      -0.541181     -2.120461      7.756378
  O       0.291041     -1.905077      8.617098
  C      -0.867802     -1.037634      6.694189
  O      -1.832499     -1.025624      5.989265
  Cl      0.330393      0.294628      6.681281
  C      -1.730565     -3.940794      8.935889
  C      -2.548131     -5.057429      8.944617
  C      -3.019701     -5.625795      7.745085
  C      -4.031021     -6.693598      7.807751
  O      -4.649864     -7.220775      6.924498
  F      -4.283882     -7.086744      9.106407
  H      -0.097149     -3.187364      3.084050
  H      -0.606234      1.097175      2.982528
  H      -3.041229      0.779279      2.539043
  H      -6.309018     -5.149222      6.011632
  H      -9.759805     -2.570915      5.755119
  H      -9.675507     -2.772798      3.271372
  H      -1.466972     -3.514588      5.557531
  H      -1.381549     -3.495153      9.867073
  H      -2.870559     -5.484134      9.892190
  N      -4.619546     -3.106641      5.229570
  N      -5.103895     -2.428404      5.992385
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.570290379234
  N      -2.593642     -3.825319      2.663995
  C      -2.143494     -4.668488      1.554521
  C      -2.238898     -6.123668      1.974008
  N      -3.496196     -6.355953      2.745182
  C      -4.660215     -6.649831      1.865154
  C      -5.936430     -6.506131      2.676661
  N      -5.796070     -5.336907      3.541293
  Mo     -3.997400     -4.536534      3.910962
  N      -3.015947     -5.591536      5.262107
  C      -2.496622     -6.918499      4.915238
  C      -3.295740     -7.448793      3.744787
  H      -2.588099     -7.622888      5.754304
  H      -1.419232     -6.837617      4.675404
  H      -4.283154     -7.760016      4.104815
  H      -2.804248     -8.311642      3.265608
  H      -6.789070     -6.413889      1.990171
  H      -6.126395     -7.405683      3.292017
  H      -4.654786     -5.908345      1.054047
  H      -4.560424     -7.657500      1.426676
  H      -1.103821     -4.434588      1.269538
  H      -2.766097     -4.467811      0.661992
  H      -1.402036     -6.357735      2.644115
  H      -2.191878     -6.806038      1.109922
  C      -2.115293     -2.520250      2.717663
  C      -0.745421     -2.307986      2.951100
  C      -0.222322     -1.022518      3.082956
  C       1.202400     -0.811598      3.443627
  O       1.851230      0.161990      3.105251
  C       1.821068     -1.879605      4.382604
  O       1.198243     -2.655193      5.057234
  Cl      3.595872     -1.794419      4.439380
  C      -1.048641      0.104456      2.891863
  C      -2.397615     -0.078830      2.650720
  C      -2.953056     -1.373686      2.583979
  C      -4.376715     -1.572671      2.385285
  O      -5.031699     -2.573411      2.595590
  F      -5.027547     -0.474664      1.906100
  C      -6.930849     -4.677628      4.027063
  C      -7.043557     -4.591915      5.428242
  C      -8.008405     -3.800012      6.051186
  C      -8.078614     -3.600842      7.516944
  O      -9.055385     -3.128613      8.076924
  C      -6.822270     -3.939623      8.371224
  O      -5.707286     -4.101010      7.969413
  Cl     -7.205583     -4.033329     10.109647
  C      -8.987538     -3.156757      5.260353
  C      -8.933889     -3.274826      3.888359
  C      -7.907406     -3.999449      3.234473
  C      -7.935362     -3.877544      1.769666
  O      -8.810125     -3.410449      1.091280
  F      -6.786348     -4.310601      1.133818
  C      -2.620030     -5.074929      6.508748
  C      -1.815824     -3.923903      6.527013
  C      -1.399299     -3.347699      7.732174
  C      -0.562476     -2.120602      7.783785
  O       0.255165     -1.898481      8.656469
  C      -0.868680     -1.043807      6.707606
  O      -1.819908     -1.036364      5.984738
  Cl      0.358957      0.260305      6.671299
  C      -1.745595     -3.950721      8.953508
  C      -2.552794     -5.074883      8.956021
  C      -3.016336     -5.642934      7.753139
  C      -4.014862     -6.723315      7.807822
  O      -4.618889     -7.258377      6.918959
  F      -4.260484     -7.132407      9.102981
  H      -0.108813     -3.182086      3.079065
  H      -0.621335      1.101949      2.985663
  H      -3.055662      0.782405      2.541008
  H      -6.307006     -5.137638      6.013275
  H      -9.755124     -2.556584      5.746954
  H      -9.665022     -2.761681      3.263673
  H      -1.486027     -3.506348      5.576044
  H      -1.401015     -3.506485      9.887022
  H      -2.871903     -5.509432      9.901163
  N      -4.595210     -3.092655      5.215651
  N      -5.054205     -2.381695      5.963603
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.571903674638
  N      -2.603752     -3.821127      2.662903
  C      -2.148226     -4.665486      1.555278
  C      -2.236495     -6.121211      1.976821
  N      -3.491587     -6.360207      2.748949
  C      -4.657257     -6.650452      1.870170
  C      -5.931845     -6.505875      2.683782
  N      -5.790616     -5.333023      3.544231
  Mo     -3.989001     -4.542254      3.918043
  N      -3.010859     -5.599419      5.270491
  C      -2.487872     -6.923223      4.917232
  C      -3.288824     -7.453131      3.747707
  H      -2.572038     -7.631156      5.754029
  H      -1.412051     -6.836880      4.672501
  H      -4.275734     -7.763701      4.109627
  H      -2.798125     -8.316419      3.268413
  H      -6.786493     -6.416746      1.999354
  H      -6.118956     -7.403101      3.303262
  H      -4.652601     -5.905142      1.062542
  H      -4.559574     -7.656332      1.427173
  H      -1.108815     -4.427797      1.272738
  H      -2.769798     -4.468333      0.661527
  H      -1.398006     -6.349484      2.646935
  H      -2.185234     -6.804001      1.113240
  C      -2.127028     -2.514271      2.716611
  C      -0.756487     -2.301530      2.949768
  C      -0.233451     -1.016246      3.084900
  C       1.194131     -0.804148      3.432110
  O       1.835174      0.176455      3.100905
  C       1.833622     -1.884669      4.345730
  O       1.226228     -2.666337      5.025848
  Cl      3.609976     -1.805886      4.355208
  C      -1.061482      0.110857      2.903246
  C      -2.409918     -0.072888      2.661026
  C      -2.964580     -1.367490      2.585144
  C      -4.388119     -1.562697      2.371229
  O      -5.049256     -2.559348      2.572531
  F      -5.025751     -0.460075      1.880549
  C      -6.925906     -4.671913      4.025523
  C      -7.041391     -4.584361      5.425994
  C      -8.008805     -3.794023      6.047541
  C      -8.084565     -3.595567      7.512458
  O      -9.056535     -3.109391      8.068957
  C      -6.836494     -3.950504      8.370303
  O      -5.721432     -4.110549      7.967919
  Cl     -7.220173     -4.047726     10.108434
  C      -8.985766     -3.150254      5.253908
  C      -8.929086     -3.270024      3.882335
  C      -7.902541     -3.996910      3.231315
  C      -7.932448     -3.886854      1.765725
  O      -8.810972     -3.432856      1.083548
  F      -6.792619     -4.345793      1.131651
  C      -2.618913     -5.085257      6.518413
  C      -1.816481     -3.933026      6.538860
  C      -1.401821     -3.356747      7.744102
  C      -0.562203     -2.131838      7.797887
  O       0.240211     -1.903057      8.682572
  C      -0.842452     -1.062132      6.705621
  O      -1.800649     -1.035424      5.993069
  Cl      0.369092      0.256343      6.713052
  C      -1.749795     -3.960289      8.965100
  C      -2.556582     -5.084768      8.965938
  C      -3.017405     -5.653322      7.762096
  C      -4.018983     -6.731057      7.815099
  O      -4.636086     -7.251648      6.926760
  F      -4.285456     -7.122436      9.111569
  H      -0.119300     -3.175684      3.074038
  H      -0.635470      1.108348      3.002272
  H      -3.068547      0.788305      2.555115
  H      -6.304468     -5.127780      6.012514
  H      -9.754141     -2.549196      5.738042
  H      -9.659137     -2.758173      3.255360
  H      -1.489833     -3.514913      5.587260
  H      -1.407023     -3.515841      9.899086
  H      -2.877967     -5.518986      9.910421
  N      -4.569172     -3.079000      5.202763
  N      -5.002370     -2.337683      5.937472
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.573293194822
  N      -2.615053     -3.813848      2.660484
  C      -2.152641     -4.660222      1.556073
  C      -2.231093     -6.115726      1.981651
  N      -3.483376     -6.362410      2.754930
  C      -4.650415     -6.651887      1.878097
  C      -5.923141     -6.506928      2.694190
  N      -5.783222     -5.327292      3.546581
  Mo     -3.979675     -4.545298      3.926868
  N      -3.004633     -5.603109      5.281184
  C      -2.476237     -6.923631      4.923142
  C      -3.276963     -7.454579      3.753410
  H      -2.554394     -7.634654      5.757631
  H      -1.401467     -6.831350      4.675947
  H      -4.263164     -7.766095      4.116521
  H      -2.785493     -8.317859      3.274714
  H      -6.780213     -6.425420      2.012294
  H      -6.104682     -7.400220      3.320875
  H      -4.647808     -5.904661      1.072240
  H      -4.553731     -7.656892      1.432860
  H      -1.113935     -4.417342      1.275514
  H      -2.773512     -4.469150      0.660748
  H      -1.390423     -6.336091      2.651746
  H      -2.174592     -6.799793      1.119254
  C      -2.139889     -2.505649      2.713195
  C      -0.768283     -2.293476      2.943086
  C      -0.243519     -1.008985      3.077237
  C       1.187922     -0.798088      3.406764
  O       1.822146      0.189018      3.083259
  C       1.849341     -1.895338      4.287955
  O       1.258557     -2.678029      4.980200
  Cl      3.625660     -1.825292      4.242940
  C      -1.072452      0.118932      2.904926
  C      -2.421283     -0.064403      2.664882
  C      -2.976600     -1.358397      2.583185
  C      -4.400539     -1.549370      2.357407
  O      -5.067759     -2.541916      2.551249
  F      -5.026070     -0.441912      1.857911
  C      -6.920115     -4.665588      4.022767
  C      -7.037356     -4.578405      5.422927
  C      -8.010161     -3.795662      6.045171
  C      -8.090513     -3.603339      7.509906
  O      -9.059190     -3.111360      8.066971
  C      -6.846854     -3.972604      8.368055
  O      -5.730091     -4.124958      7.966555
  Cl     -7.232646     -4.082091     10.106574
  C      -8.988198     -3.153815      5.250805
  C      -8.928171     -3.270700      3.879180
  C      -7.898761     -3.993685      3.228370
  C      -7.930293     -3.885396      1.762500
  O      -8.811147     -3.435809      1.080586
  F      -6.790572     -4.343644      1.127776
  C      -2.622983     -5.089907      6.532362
  C      -1.820699     -3.937358      6.559530
  C      -1.414474     -3.361517      7.767775
  C      -0.568762     -2.141265      7.829643
  O       0.210228     -1.906817      8.733315
  C      -0.813735     -1.076324      6.721953
  O      -1.755949     -1.044835      5.988908
  Cl      0.430363      0.210600      6.722909
  C      -1.773740     -3.964278      8.986210
  C      -2.582767     -5.086949      8.980747
  C      -3.034345     -5.655572      7.773379
  C      -4.041873     -6.728331      7.819787
  O      -4.645711     -7.255921      6.926489
  F      -4.310913     -7.125611      9.113931
  H      -0.131206     -3.168314      3.063874
  H      -0.646305      1.116153      3.006034
  H      -3.079892      0.797217      2.562365
  H      -6.298809     -5.119546      6.009521
  H      -9.759919     -2.556559      5.734327
  H      -9.658815     -2.760302      3.251604
  H      -1.489550     -3.519799      5.609401
  H      -1.437727     -3.520045      9.922738
  H      -2.913448     -5.519754      9.922753
  N      -4.543808     -3.061680      5.190038
  N      -4.952844     -2.293629      5.912957
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.574478173913
  N      -2.629221     -3.806201      2.656839
  C      -2.161213     -4.655253      1.556052
  C      -2.228724     -6.110245      1.987160
  N      -3.477141     -6.363916      2.763038
  C      -4.646464     -6.651724      1.888745
  C      -5.917276     -6.503983      2.706846
  N      -5.777101     -5.318290      3.551563
  Mo     -3.971345     -4.546999      3.938691
  N      -2.997118     -5.607052      5.291707
  C      -2.465766     -6.925004      4.929971
  C      -3.267110     -7.455850      3.760440
  H      -2.539928     -7.638187      5.763501
  H      -1.391748     -6.829219      4.681036
  H      -4.252543     -7.767951      4.125243
  H      -2.775832     -8.319383      3.281867
  H      -6.776655     -6.428032      2.027036
  H      -6.095017     -7.393107      3.340375
  H      -4.644711     -5.903524      1.083840
  H      -4.552704     -7.656452      1.442225
  H      -1.123865     -4.407155      1.275302
  H      -2.782880     -4.471518      0.659940
  H      -1.384968     -6.322542      2.656079
  H      -2.168119     -6.795882      1.126124
  C      -2.153174     -2.497573      2.709042
  C      -0.780188     -2.288148      2.935391
  C      -0.251237     -1.005267      3.067770
  C       1.183513     -0.797502      3.381653
  O       1.812048      0.196713      3.070832
  C       1.860022     -1.904840      4.243097
  O       1.281629     -2.681923      4.950737
  Cl      3.634584     -1.852491      4.144316
  C      -1.078623      0.124894      2.903037
  C      -2.428392     -0.055670      2.666960
  C      -2.986936     -1.348077      2.581381
  C      -4.411957     -1.531940      2.348494
  O      -5.085806     -2.519623      2.536448
  F      -5.026233     -0.417873      1.845663
  C      -6.915947     -4.654984      4.021115
  C      -7.037436     -4.561989      5.420859
  C      -8.016200     -3.782894      6.038989
  C      -8.104411     -3.590913      7.503467
  O      -9.070138     -3.090243      8.057119
  C      -6.865360     -3.968716      8.367616
  O      -5.745776     -4.118386      7.975054
  Cl     -7.263028     -4.084907     10.107087
  C      -8.992456     -3.144635      5.238839
  C      -8.927356     -3.265938      3.867723
  C      -7.895670     -3.991057      3.222571
  C      -7.927383     -3.899118      1.755525
  O      -8.802700     -3.446098      1.069020
  F      -6.788362     -4.367755      1.127305
  C      -2.621525     -5.097300      6.545862
  C      -1.828801     -3.938416      6.581070
  C      -1.430370     -3.365475      7.793164
  C      -0.591923     -2.141025      7.862930
  O       0.172783     -1.898652      8.776434
  C      -0.811417     -1.086084      6.738731
  O      -1.744160     -1.053704      5.993925
  Cl      0.461454      0.170795      6.721553
  C      -1.788782     -3.977331      9.007646
  C      -2.586392     -5.108073      8.994002
  C      -3.027633     -5.675534      7.782211
  C      -4.014794     -6.767577      7.817435
  O      -4.606210     -7.298195      6.917771
  F      -4.293456     -7.167493      9.108557
  H      -0.145156     -3.164733      3.053161
  H      -0.650294      1.121033      3.004991
  H      -3.085448      0.807465      2.567839
  H      -6.300208     -5.101075      6.010797
  H      -9.767975     -2.548305      5.717358
  H      -9.657683     -2.760462      3.235809
  H      -1.502904     -3.512527      5.632737
  H      -1.458664     -3.535259      9.947229
  H      -2.913029     -5.550970      9.932698
  N      -4.518688     -3.043905      5.181628
  N      -4.902687     -2.247538      5.885581
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8038.809436220996
  N      -2.645652     -3.794939      2.651813
  C      -2.170627     -4.647278      1.554529
  C      -2.223126     -6.102046      1.991937
  N      -3.467042     -6.365278      2.771930
  C      -4.638718     -6.655404      1.900155
  C      -5.908655     -6.503405      2.719296
  N      -5.771068     -5.308623      3.554540
  Mo     -3.964564     -4.545489      3.953214
  N      -2.988797     -5.608274      5.304986
  C      -2.451211     -6.924023      4.939514
  C      -3.250070     -7.457256      3.768492
  H      -2.521022     -7.639372      5.771844
  H      -1.377768     -6.822419      4.690476
  H      -4.233910     -7.773937      4.133926
  H      -2.755583     -8.319075      3.289925
  H      -6.769774     -6.435984      2.040791
  H      -6.082089     -7.386878      3.361795
  H      -4.638229     -5.908854      1.093741
  H      -4.546607     -7.661154      1.455482
  H      -1.135689     -4.391463      1.271986
  H      -2.794448     -4.473475      0.658052
  H      -1.375270     -6.304145      2.658992
  H      -2.157652     -6.789447      1.132407
  C      -2.168001     -2.485463      2.702851
  C      -0.793034     -2.279938      2.923128
  C      -0.258553     -0.999446      3.055081
  C       1.179860     -0.797066      3.351706
  O       1.804298      0.203796      3.055532
  C       1.876281     -1.925304      4.173771
  O       1.316042     -2.702509      4.894536
  Cl      3.646479     -1.887338      4.011204
  C      -1.083969      0.133950      2.902432
  C      -2.435175     -0.042424      2.672106
  C      -2.998398     -1.332579      2.580437
  C      -4.425332     -1.506854      2.344036
  O      -5.106446     -2.489535      2.525878
  F      -5.029120     -0.384336      1.843485
  C      -6.914862     -4.646945      4.016886
  C      -7.040527     -4.551481      5.416741
  C      -8.029115     -3.782222      6.031829
  C      -8.125390     -3.596064      7.496504
  O      -9.091207     -3.095834      8.049509
  C      -6.888641     -3.980097      8.364662
  O      -5.764133     -4.121440      7.983985
  Cl     -7.303044     -4.114089     10.103900
  C      -9.006211     -3.150088      5.227386
  C      -8.934485     -3.270784      3.856522
  C      -7.896539     -3.990912      3.215302
  C      -7.924123     -3.903517      1.747797
  O      -8.797587     -3.453426      1.057210
  F      -6.781959     -4.372291      1.125306
  C      -2.619666     -5.101537      6.563375
  C      -1.825603     -3.943726      6.605233
  C      -1.436533     -3.371015      7.820339
  C      -0.594183     -2.149857      7.896486
  O       0.146651     -1.899013      8.827036
  C      -0.773520     -1.106829      6.752578
  O      -1.696223     -1.063648      5.996162
  Cl      0.521236      0.126114      6.743898
  C      -1.807181     -3.982037      9.031747
  C      -2.604770     -5.112707      9.011338
  C      -3.035711     -5.680389      7.795830
  C      -4.021872     -6.773880      7.821539
  O      -4.593488     -7.314321      6.915081
  F      -4.304084     -7.181844      9.109258
  H      -0.160614     -3.159055      3.035709
  H      -0.652415      1.128488      3.006372
  H      -3.090158      0.822990      2.579372
  H      -6.302939     -5.087375      6.009081
  H      -9.788388     -2.559387      5.702219
  H      -9.665334     -2.770000      3.221427
  H      -1.494269     -3.517992      5.658590
  H      -1.484614     -3.540036      9.974017
  H      -2.939103     -5.555753      9.947248
  N      -4.499011     -3.024322      5.174904
  N      -4.862129     -2.205174      5.863466
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.579404528015
  N      -2.657993     -3.785092      2.646137
  C      -2.177726     -4.640657      1.551217
  C      -2.216958     -6.095474      1.994297
  N      -3.457456     -6.366443      2.778480
  C      -4.630949     -6.659363      1.907272
  C      -5.901432     -6.502580      2.725726
  N      -5.767135     -5.300351      3.555433
  Mo     -3.961388     -4.541282      3.966676
  N      -2.982184     -5.607436      5.317002
  C      -2.438581     -6.922748      4.948646
  C      -3.234421     -7.458903      3.775228
  H      -2.505438     -7.639406      5.780182
  H      -1.365396     -6.816188      4.700500
  H      -4.216865     -7.780294      4.140724
  H      -2.736660     -8.318999      3.296727
  H      -6.762838     -6.441208      2.047130
  H      -6.072845     -7.381680      3.374749
  H      -4.630440     -5.915040      1.098815
  H      -4.539853     -7.666393      1.465113
  H      -1.145278     -4.378226      1.265675
  H      -2.804301     -4.475830      0.654940
  H      -1.365449     -6.289520      2.659289
  H      -2.148134     -6.784237      1.135813
  C      -2.178355     -2.474646      2.695489
  C      -0.801330     -2.274053      2.908826
  C      -0.260345     -0.996692      3.041969
  C       1.181057     -0.802360      3.325340
  O       1.806112      0.201387      3.040806
  C       1.890051     -1.949824      4.113003
  O       1.342583     -2.730098      4.839358
  Cl      3.655644     -1.921650      3.904992
  C      -1.082637      0.140830      2.902052
  C      -2.435675     -0.029902      2.678499
  C      -3.005217     -1.317209      2.580987
  C      -4.434844     -1.480378      2.347590
  O      -5.122320     -2.459203      2.525123
  F      -5.031921     -0.349590      1.855441
  C      -6.917318     -4.641430      4.011415
  C      -7.046333     -4.546462      5.412163
  C      -8.045028     -3.788846      6.025560
  C      -8.146700     -3.611775      7.491487
  O      -9.114349     -3.118967      8.046925
  C      -6.908365     -3.998144      8.360900
  O      -5.778107     -4.130778      7.993577
  Cl     -7.342591     -4.154700     10.099199
  C      -9.024083     -3.162783      5.218579
  C      -8.946083     -3.279448      3.847584
  C      -7.900857     -3.991366      3.208085
  C      -7.923300     -3.900763      1.740588
  O      -8.796794     -3.454661      1.047604
  F      -6.776137     -4.362582      1.121641
  C      -2.616218     -5.102178      6.579425
  C      -1.817517     -3.947510      6.624305
  C      -1.436453     -3.372224      7.840751
  C      -0.588868     -2.154891      7.919543
  O       0.132413     -1.896767      8.863304
  C      -0.736195     -1.122132      6.760784
  O      -1.649463     -1.071382      5.993609
  Cl      0.571602      0.095862      6.765378
  C      -1.820514     -3.977956      9.050579
  C      -2.621244     -5.106405      9.026989
  C      -3.044535     -5.676415      7.809747
  C      -4.036729     -6.764925      7.830732
  O      -4.592350     -7.315528      6.920596
  F      -4.319309     -7.177986      9.116695
  H      -0.172199     -3.156353      3.015221
  H      -0.646706      1.133248      3.008469
  H      -3.087860      0.838514      2.593846
  H      -6.308049     -5.080014      6.005885
  H      -9.813412     -2.579615      5.691267
  H      -9.677957     -2.782162      3.210826
  H      -1.478165     -3.525341      5.678678
  H      -1.504531     -3.533847      9.994223
  H      -2.965144     -5.545128      9.961488
  N      -4.489491     -3.009778      5.173687
  N      -4.842527     -2.180399      5.855269
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.579970082073
  N      -2.673171     -3.771800      2.643136
  C      -2.187258     -4.627094      1.550332
  C      -2.209356     -6.080450      1.997551
  N      -3.443725     -6.362394      2.785882
  C      -4.618850     -6.659741      1.919773
  C      -5.886996     -6.503583      2.741171
  N      -5.755675     -5.294059      3.560249
  Mo     -3.950723     -4.540038      3.980611
  N      -2.966982     -5.607259      5.326187
  C      -2.414550     -6.917004      4.951708
  C      -3.209610     -7.455262      3.778080
  H      -2.475023     -7.636339      5.780849
  H      -1.342849     -6.801293      4.701856
  H      -4.188947     -7.785116      4.144757
  H      -2.706590     -8.310117      3.295936
  H      -6.751033     -6.451321      2.065467
  H      -6.051777     -7.377569      3.398554
  H      -4.622498     -5.917339      1.109555
  H      -4.526991     -7.667510      1.479948
  H      -1.158655     -4.354569      1.260993
  H      -2.818491     -4.472130      0.655885
  H      -1.353680     -6.263489      2.660380
  H      -2.135858     -6.770514      1.140514
  C      -2.192384     -2.461949      2.692531
  C      -0.813078     -2.265855      2.895449
  C      -0.266254     -0.990948      3.025901
  C       1.179251     -0.802035      3.288706
  O       1.798384      0.210015      3.020685
  C       1.904829     -1.967663      4.033905
  O       1.376135     -2.752985      4.768741
  Cl      3.660244     -1.965204      3.747336
  C      -1.087040      0.149188      2.898716
  C      -2.442032     -0.017529      2.684401
  C      -3.016466     -1.302663      2.584819
  C      -4.448205     -1.457433      2.352772
  O      -5.141667     -2.431766      2.524791
  F      -5.037237     -0.318319      1.866889
  C      -6.909726     -4.641083      4.013716
  C      -7.041000     -4.548094      5.413566
  C      -8.049821     -3.800380      6.023279
  C      -8.160602     -3.627336      7.486064
  O      -9.132534     -3.139850      8.038640
  C      -6.930040     -4.023370      8.358254
  O      -5.796605     -4.147101      7.998820
  Cl     -7.378313     -4.208315     10.090060
  C      -9.030327     -3.179798      5.214794
  C      -8.947076     -3.292897      3.844910
  C      -7.895661     -3.997394      3.209014
  C      -7.913774     -3.905199      1.741315
  O      -8.788554     -3.464975      1.046137
  F      -6.767433     -4.371579      1.124870
  C      -2.614726     -5.104981      6.593203
  C      -1.811115     -3.953919      6.647440
  C      -1.445163     -3.377968      7.868196
  C      -0.589095     -2.167314      7.957236
  O       0.102849     -1.902125      8.920688
  C      -0.695677     -1.143482      6.785326
  O      -1.587034     -1.091965      5.992632
  Cl      0.668895      0.009575      6.761053
  C      -1.851771     -3.977961      9.073519
  C      -2.659307     -5.101240      9.040498
  C      -3.066525     -5.672894      7.818510
  C      -4.067816     -6.753608      7.829665
  O      -4.642883     -7.277413      6.915809
  F      -4.415612     -7.115531      9.114916
  H      -0.185911     -3.150506      2.994951
  H      -0.647551      1.140201      3.004298
  H      -3.092293      0.852993      2.606372
  H      -6.300413     -5.077402      6.008177
  H      -9.825272     -2.602988      5.686063
  H      -9.679444     -2.798663      3.206247
  H      -1.457445     -3.535538      5.705452
  H      -1.548329     -3.532631     10.020760
  H      -3.021649     -5.534482      9.970773
  N      -4.469639     -2.996700      5.173609
  N      -4.805184     -2.149712      5.848000
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.580776020392
  N      -2.692123     -3.764408      2.636482
  C      -2.202292     -4.622251      1.547863
  C      -2.209679     -6.073331      2.002618
  N      -3.438228     -6.362563      2.795379
  C      -4.615729     -6.662311      1.934850
  C      -5.880835     -6.502722      2.759063
  N      -5.749383     -5.285274      3.565201
  Mo     -3.943172     -4.541433      3.992047
  N      -2.956352     -5.609620      5.333680
  C      -2.400433     -6.915633      4.956490
  C      -3.196841     -7.454647      3.784727
  H      -2.456951     -7.635542      5.785646
  H      -1.329958     -6.795672      4.704269
  H      -4.174091     -7.788439      4.153642
  H      -2.692061     -8.307255      3.300593
  H      -6.747714     -6.458330      2.086326
  H      -6.040738     -7.370345      3.425831
  H      -4.621959     -5.922854      1.122036
  H      -4.525802     -7.671597      1.498429
  H      -1.177227     -4.342309      1.253829
  H      -2.837966     -4.477994      0.655009
  H      -1.350281     -6.245538      2.663616
  H      -2.132425     -6.766485      1.148387
  C      -2.207196     -2.455660      2.686773
  C      -0.826072     -2.264476      2.885227
  C      -0.273387     -0.991744      3.015635
  C       1.174256     -0.805901      3.266485
  O       1.788222      0.213704      3.016075
  C       1.913019     -1.981972      3.982642
  O       1.404483     -2.757203      4.741258
  Cl      3.659531     -1.988534      3.643900
  C      -1.091024      0.151330      2.895666
  C      -2.446960     -0.010540      2.686173
  C      -3.026787     -1.293111      2.583978
  C      -4.460043     -1.437531      2.350712
  O      -5.160679     -2.406026      2.517143
  F      -5.038725     -0.289529      1.869566
  C      -6.905616     -4.633014      4.013801
  C      -7.041295     -4.535150      5.412762
  C      -8.056557     -3.790638      6.016180
  C      -8.175674     -3.615340      7.477702
  O      -9.148377     -3.122792      8.024043
  C      -6.951905     -4.015006      8.358083
  O      -5.815813     -4.136073      8.009421
  Cl     -7.416038     -4.211943     10.085668
  C      -9.034953     -3.174685      5.201745
  C      -8.945850     -3.291547      3.832688
  C      -7.890841     -3.996837      3.204007
  C      -7.903117     -3.914334      1.735491
  O      -8.771475     -3.471040      1.034433
  F      -6.756193     -4.389379      1.127720
  C      -2.611588     -5.111331      6.602937
  C      -1.812376     -3.958064      6.663802
  C      -1.455709     -3.383281      7.887674
  C      -0.601820     -2.171785      7.983192
  O       0.073290     -1.899104      8.956345
  C      -0.675676     -1.162316      6.796466
  O      -1.574534     -1.083057      6.014827
  Cl      0.695556     -0.018368      6.790968
  C      -1.868610     -3.986611      9.089341
  C      -2.671127     -5.113236      9.049223
  C      -3.068046     -5.684152      7.823590
  C      -4.058275     -6.775375      7.823826
  O      -4.596063     -7.324635      6.902333
  F      -4.389393     -7.167569      9.104387
  H      -0.202118     -3.151575      2.981245
  H      -0.647902      1.140589      3.001848
  H      -3.094361      0.862364      2.612409
  H      -6.301443     -5.060854      6.011006
  H      -9.833513     -2.598845      5.667938
  H      -9.676554     -2.801167      3.189261
  H      -1.457528     -3.536627      5.723737
  H      -1.572639     -3.541992     10.039167
  H      -3.036177     -5.550658      9.976393
  N      -4.448369     -2.982539      5.166637
  N      -4.762103     -2.113046      5.822299
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.581438393401
  N      -2.711403     -3.757970      2.626728
  C      -2.218795     -4.616068      1.543362
  C      -2.207662     -6.062325      2.008480
  N      -3.429266     -6.359773      2.804715
  C      -4.607344     -6.666822      1.951470
  C      -5.868405     -6.508655      2.779465
  N      -5.739396     -5.282519      3.566715
  Mo     -3.933407     -4.547741      3.994005
  N      -2.942272     -5.610382      5.332139
  C      -2.381116     -6.909560      4.956672
  C      -3.178190     -7.449597      3.789428
  H      -2.434304     -7.628079      5.787127
  H      -1.312064     -6.784496      4.702145
  H      -4.152109     -7.790666      4.160362
  H      -2.669003     -8.297292      3.301352
  H      -6.739259     -6.476181      2.110927
  H      -6.019420     -7.369923      3.456391
  H      -4.620148     -5.933110      1.133701
  H      -4.514939     -7.678581      1.521534
  H      -1.199161     -4.326625      1.240764
  H      -2.862075     -4.485518      0.653882
  H      -1.345355     -6.219157      2.669559
  H      -2.124012     -6.761296      1.159650
  C      -2.222413     -2.452063      2.684430
  C      -0.840320     -2.264441      2.883342
  C      -0.284616     -0.992980      3.018175
  C       1.163768     -0.807154      3.264962
  O       1.769365      0.224342      3.041547
  C       1.916243     -1.997191      3.934077
  O       1.432113     -2.775764      4.705339
  Cl      3.643766     -2.034850      3.503910
  C      -1.100604      0.151635      2.902462
  C      -2.456273     -0.006753      2.691971
  C      -3.039077     -1.287867      2.586237
  C      -4.472634     -1.424424      2.350067
  O      -5.178571     -2.388969      2.506765
  F      -5.043398     -0.267189      1.877563
  C      -6.896267     -4.630482      4.015538
  C      -7.034966     -4.529944      5.413638
  C      -8.049990     -3.785810      6.015672
  C      -8.168760     -3.610146      7.481206
  O      -9.142025     -3.110915      8.021972
  C      -6.947923     -4.004787      8.370077
  O      -5.810438     -4.120363      8.021615
  Cl     -7.411736     -4.211448     10.090937
  C      -9.026111     -3.171529      5.197194
  C      -8.934737     -3.291684      3.826355
  C      -7.878506     -3.999467      3.200486
  C      -7.885911     -3.920808      1.730906
  O      -8.749681     -3.472501      1.027439
  F      -6.744847     -4.411252      1.127062
  C      -2.615070     -5.113033      6.602667
  C      -1.818952     -3.958423      6.673883
  C      -1.475088     -3.386943      7.902862
  C      -0.619701     -2.177221      8.009282
  O       0.030779     -1.896740      8.996618
  C      -0.662963     -1.178810      6.814149
  O      -1.567597     -1.072227      6.042751
  Cl      0.738819     -0.073188      6.799043
  C      -1.902063     -3.991344      9.098944
  C      -2.704067     -5.117853      9.048092
  C      -3.085109     -5.687743      7.817330
  C      -4.068277     -6.785370      7.804090
  O      -4.585642     -7.341066      6.874771
  F      -4.419762     -7.175200      9.079592
  H      -0.217733     -3.152796      2.977197
  H      -0.655547      1.139698      3.010889
  H      -3.101686      0.867618      2.620669
  H      -6.293131     -5.050600      6.012993
  H      -9.824819     -2.594363      5.661148
  H      -9.663810     -2.801830      3.180844
  H      -1.457492     -3.534383      5.737721
  H      -1.617191     -3.548082     10.052625
  H      -3.079410     -5.556966      9.970290
  N      -4.429804     -2.975769      5.149697
  N      -4.725412     -2.084986      5.782178
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.582079940392
  N      -2.732205     -3.751119      2.617127
  C      -2.239295     -4.610053      1.534237
  C      -2.207072     -6.053583      2.006595
  N      -3.419966     -6.361147      2.812674
  C      -4.601709     -6.674793      1.966770
  C      -5.858973     -6.512392      2.799263
  N      -5.729151     -5.276718      3.570912
  Mo     -3.923150     -4.551406      4.002744
  N      -2.924735     -5.610147      5.337399
  C      -2.358069     -6.906763      4.959983
  C      -3.155894     -7.450803      3.794340
  H      -2.405943     -7.625297      5.791090
  H      -1.290121     -6.777188      4.702767
  H      -4.125211     -7.800513      4.168968
  H      -2.642259     -8.293992      3.302333
  H      -6.733347     -6.489141      2.134381
  H      -6.004836     -7.367117      3.485711
  H      -4.620233     -5.946923      1.144056
  H      -4.509947     -7.689413      1.542745
  H      -1.226038     -4.310765      1.219946
  H      -2.892180     -4.492584      0.649574
  H      -1.338273     -6.196382      2.662578
  H      -2.120529     -6.756337      1.160733
  C      -2.239099     -2.446911      2.680711
  C      -0.855669     -2.264716      2.876321
  C      -0.294388     -0.996661      3.015628
  C       1.155703     -0.818611      3.252686
  O       1.760544      0.219783      3.059639
  C       1.917237     -2.031263      3.863896
  O       1.460968     -2.804829      4.656364
  Cl      3.628074     -2.076841      3.368027
  C      -1.106882      0.151961      2.912374
  C      -2.463495     -0.000266      2.704384
  C      -3.051936     -1.278738      2.590389
  C      -4.487029     -1.405187      2.354082
  O      -5.199206     -2.366329      2.501151
  F      -5.051146     -0.236995      1.895789
  C      -6.886752     -4.624011      4.017060
  C      -7.028374     -4.520990      5.413597
  C      -8.049735     -3.778994      6.009351
  C      -8.177019     -3.602676      7.472440
  O      -9.153241     -3.103135      8.008337
  C      -6.968107     -4.010977      8.365509
  O      -5.827532     -4.121307      8.024856
  Cl     -7.448403     -4.239324     10.077168
  C      -9.023246     -3.167805      5.186603
  C      -8.926512     -3.289186      3.816805
  C      -7.867248     -3.996693      3.197676
  C      -7.868271     -3.921230      1.727340
  O      -8.725890     -3.467034      1.020646
  F      -6.730086     -4.423112      1.129292
  C      -2.609181     -5.112851      6.611240
  C      -1.816100     -3.955975      6.692318
  C      -1.484763     -3.386763      7.925327
  C      -0.635269     -2.173462      8.039801
  O      -0.013237     -1.877670      9.040416
  C      -0.656597     -1.184631      6.837012
  O      -1.555711     -1.075039      6.059659
  Cl      0.770710     -0.113408      6.807644
  C      -1.921478     -3.993430      9.116624
  C      -2.719402     -5.122689      9.056557
  C      -3.086892     -5.691832      7.821454
  C      -4.065945     -6.792716      7.797478
  O      -4.572947     -7.347817      6.862127
  F      -4.438272     -7.176458      9.068724
  H      -0.235721     -3.155789      2.963531
  H      -0.657579      1.137579      3.024946
  H      -3.105669      0.876907      2.640423
  H      -6.285603     -5.036754      6.016184
  H      -9.824922     -2.591711      5.646912
  H      -9.653536     -2.801127      3.167685
  H      -1.450340     -3.526954      5.759445
  H      -1.646472     -3.550819     10.073473
  H      -3.101828     -5.564776      9.974343
  N      -4.406387     -2.962506      5.136281
  N      -4.685365     -2.057418      5.757197
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.582582306884
  N      -2.752499     -3.746573      2.605484
  C      -2.264047     -4.605863      1.519234
  C      -2.205787     -6.046686      1.998659
  N      -3.408246     -6.365374      2.819783
  C      -4.594610     -6.689860      1.981005
  C      -5.849030     -6.520301      2.817871
  N      -5.717232     -5.274008      3.573826
  Mo     -3.913472     -4.556489      4.009072
  N      -2.904081     -5.607043      5.340784
  C      -2.330267     -6.904007      4.964055
  C      -3.127139     -7.455843      3.798970
  H      -2.373011     -7.621103      5.797077
  H      -1.262799     -6.770959      4.705351
  H      -4.090139     -7.817724      4.177772
  H      -2.606752     -8.292636      3.301960
  H      -6.726480     -6.505348      2.155733
  H      -5.992206     -7.368987      3.512630
  H      -4.619894     -5.971285      1.150630
  H      -4.502533     -7.708763      1.566217
  H      -1.259872     -4.295814      1.185873
  H      -2.931274     -4.503194      0.642654
  H      -1.328185     -6.173472      2.646672
  H      -2.117980     -6.754061      1.156146
  C      -2.253657     -2.444308      2.677963
  C      -0.868711     -2.267013      2.870746
  C      -0.302211     -1.002375      3.015210
  C       1.149474     -0.831418      3.243359
  O       1.751988      0.215640      3.091640
  C       1.917314     -2.057707      3.807640
  O       1.477986     -2.844620      4.595390
  Cl      3.588633     -2.157839      3.192770
  C      -1.111851      0.150081      2.927102
  C      -2.469542      0.004384      2.721975
  C      -3.063592     -1.271247      2.596814
  C      -4.500761     -1.387443      2.364164
  O      -5.218183     -2.347501      2.497687
  F      -5.062994     -0.206430      1.931441
  C      -6.873715     -4.616964      4.019499
  C      -7.017240     -4.512835      5.414338
  C      -8.042961     -3.768875      6.003564
  C      -8.180032     -3.592892      7.463981
  O      -9.160082     -3.093112      7.993501
  C      -6.987241     -4.019132      8.360649
  O      -5.842701     -4.122116      8.027691
  Cl     -7.487886     -4.277599     10.057485
  C      -9.011377     -3.157973      5.177094
  C      -8.909974     -3.279829      3.808085
  C      -7.849896     -3.988588      3.195827
  C      -7.844364     -3.913965      1.724130
  O      -8.693097     -3.446529      1.016529
  F      -6.714103     -4.434607      1.130542
  C      -2.603620     -5.106273      6.619299
  C      -1.817510     -3.944730      6.714032
  C      -1.501170     -3.379493      7.951870
  C      -0.664635     -2.157581      8.074722
  O      -0.063580     -1.847731      9.083987
  C      -0.667896     -1.180838      6.864560
  O      -1.564667     -1.070755      6.083562
  Cl      0.789429     -0.152178      6.808724
  C      -1.943255     -3.992908      9.137531
  C      -2.733808     -5.127179      9.065805
  C      -3.087548     -5.693197      7.825232
  C      -4.064916     -6.793839      7.789093
  O      -4.562716     -7.346459      6.846778
  F      -4.451558     -7.180378      9.055426
  H      -0.250746     -3.160661      2.948758
  H      -0.658120      1.133048      3.044591
  H      -3.108415      0.884417      2.667140
  H      -6.273224     -5.023719      6.020266
  H      -9.814798     -2.581405      5.634216
  H      -9.634228     -2.791449      3.156178
  H      -1.446072     -3.507505      5.786537
  H      -1.677750     -3.552982     10.098302
  H      -3.121731     -5.575706      9.978033
  N      -4.386126     -2.949026      5.117378
  N      -4.657413     -2.038028      5.735551
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.583092650975
  N      -2.772541     -3.739947      2.593844
  C      -2.284115     -4.599550      1.506707
  C      -2.200932     -6.037645      1.993320
  N      -3.394051     -6.368037      2.824441
  C      -4.583797     -6.704673      1.992557
  C      -5.836311     -6.530602      2.833280
  N      -5.707184     -5.273318      3.573793
  Mo     -3.905674     -4.560252      4.012339
  N      -2.887097     -5.604620      5.340652
  C      -2.304115     -6.899071      4.965921
  C      -3.097334     -7.457410      3.801177
  H      -2.342041     -7.615184      5.799837
  H      -1.237442     -6.759561      4.707743
  H      -4.055559     -7.830408      4.181691
  H      -2.569592     -8.287544      3.301138
  H      -6.716700     -6.526762      2.174706
  H      -5.973231     -7.372313      3.537556
  H      -4.615879     -5.994597      1.155356
  H      -4.489534     -7.726883      1.586981
  H      -1.287955     -4.278893      1.159513
  H      -2.961703     -4.510605      0.636636
  H      -1.317463     -6.148384      2.636648
  H      -2.108433     -6.748610      1.154391
  C      -2.270313     -2.439638      2.672712
  C      -0.884362     -2.269224      2.861465
  C      -0.311233     -1.009071      3.012668
  C       1.142631     -0.848717      3.231132
  O       1.749457      0.199611      3.105166
  C       1.914865     -2.095208      3.738100
  O       1.514398     -2.864673      4.562897
  Cl      3.560771     -2.200629      3.056260
  C      -1.116671      0.147487      2.940887
  C      -2.475894      0.009004      2.739298
  C      -3.076069     -1.262670      2.601629
  C      -4.515003     -1.368274      2.369203
  O      -5.237266     -2.326000      2.486879
  F      -5.071413     -0.175740      1.956637
  C      -6.866118     -4.613845      4.017509
  C      -7.013047     -4.508028      5.413227
  C      -8.039253     -3.766324      6.003486
  C      -8.177939     -3.596548      7.469760
  O      -9.155332     -3.088830      7.996181
  C      -6.982641     -4.015555      8.374202
  O      -5.834069     -4.105799      8.047004
  Cl     -7.490595     -4.289609     10.066156
  C      -9.005447     -3.156761      5.173791
  C      -8.901590     -3.279444      3.802286
  C      -7.840256     -3.987936      3.190680
  C      -7.832374     -3.914938      1.717321
  O      -8.676169     -3.438661      1.010233
  F      -6.710457     -4.451709      1.125021
  C      -2.604245     -5.101759      6.622796
  C      -1.824113     -3.936890      6.729955
  C      -1.524909     -3.373480      7.972742
  C      -0.690710     -2.150983      8.108258
  O      -0.116063     -1.833142      9.131349
  C      -0.652395     -1.187171      6.889558
  O      -1.542308     -1.051217      6.103529
  Cl      0.837613     -0.206888      6.836997
  C      -1.977747     -3.991443      9.152119
  C      -2.764339     -5.127395      9.068416
  C      -3.102450     -5.691824      7.822685
  C      -4.079884     -6.790708      7.772815
  O      -4.569418     -7.339275      6.823061
  F      -4.488007     -7.175162      9.033413
  H      -0.270248     -3.166427      2.929600
  H      -0.658069      1.127390      3.065345
  H      -3.111199      0.892207      2.694721
  H      -6.267793     -5.015448      6.020257
  H      -9.810965     -2.581334      5.628869
  H      -9.625822     -2.791892      3.149696
  H      -1.441110     -3.496757      5.808294
  H      -1.722899     -3.553917     10.116891
  H      -3.161670     -5.579277      9.974997
  N      -4.373470     -2.937344      5.097513
  N      -4.632093     -2.012028      5.695959
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.582349877477
  N      -2.805828     -3.726006      2.580922
  C      -2.309806     -4.587103      1.498524
  C      -2.194228     -6.022127      1.997965
  N      -3.375360     -6.369727      2.838585
  C      -4.570344     -6.715122      2.016692
  C      -5.820229     -6.536324      2.860919
  N      -5.694589     -5.265678      3.581856
  Mo     -3.892840     -4.565674      4.028520
  N      -2.863889     -5.607651      5.349001
  C      -2.271976     -6.895637      4.973575
  C      -3.062593     -7.457841      3.810363
  H      -2.303057     -7.611876      5.807751
  H      -1.207052     -6.746623      4.713830
  H      -4.016856     -7.841266      4.192764
  H      -2.527803     -8.281639      3.307332
  H      -6.704128     -6.546528      2.206269
  H      -5.948522     -7.367914      3.580139
  H      -4.608631     -6.011092      1.174310
  H      -4.476433     -7.739842      1.618305
  H      -1.321228     -4.249895      1.141399
  H      -2.997378     -4.517185      0.633203
  H      -1.302960     -6.110869      2.637421
  H      -2.093580     -6.737775      1.163816
  C      -2.299647     -2.426218      2.663301
  C      -0.911191     -2.263915      2.848012
  C      -0.329993     -1.007430      3.009853
  C       1.125835     -0.856488      3.218539
  O       1.728418      0.205111      3.134034
  C       1.919973     -2.140226      3.651478
  O       1.545926     -2.920326      4.481224
  Cl      3.536880     -2.281728      2.855489
  C      -1.130958      0.154367      2.955408
  C      -2.491208      0.023624      2.754788
  C      -3.099365     -1.243911      2.603837
  C      -4.541477     -1.332418      2.364967
  O      -5.276228     -2.281885      2.464401
  F      -5.078773     -0.122561      1.965582
  C      -6.855854     -4.604136      4.018077
  C      -7.009206     -4.493005      5.413306
  C      -8.044137     -3.757654      5.997133
  C      -8.197498     -3.596661      7.464574
  O      -9.177388     -3.093914      7.984855
  C      -7.010294     -4.031119      8.382702
  O      -5.854525     -4.105611      8.072519
  Cl     -7.544634     -4.342581     10.068562
  C      -9.005966     -3.150934      5.159738
  C      -8.892361     -3.275312      3.788150
  C      -7.827081     -3.986101      3.184462
  C      -7.810774     -3.924531      1.709683
  O      -8.644906     -3.441668      0.996322
  F      -6.693555     -4.483428      1.127607
  C      -2.597516     -5.107099      6.633733
  C      -1.817860     -3.944010      6.750012
  C      -1.537686     -3.376477      7.996766
  C      -0.699941     -2.158399      8.142655
  O      -0.184370     -1.812607      9.207314
  C      -0.604310     -1.215055      6.900483
  O      -1.473533     -1.064461      6.091814
  Cl      0.909464     -0.276560      6.868717
  C      -2.012377     -3.989703      9.171524
  C      -2.798002     -5.124900      9.077856
  C      -3.115088     -5.694148      7.827034
  C      -4.088364     -6.795833      7.761757
  O      -4.553380     -7.355649      6.801909
  F      -4.520073     -7.180530      9.016555
  H      -0.301974     -3.165802      2.908573
  H      -0.667798      1.131868      3.090355
  H      -3.122445      0.911249      2.721075
  H      -6.267423     -4.998245      6.024310
  H      -9.817406     -2.577720      5.608325
  H      -9.613507     -2.790356      3.130031
  H      -1.424851     -3.507510      5.831565
  H      -1.773094     -3.548883     10.139799
  H      -3.210290     -5.573731      9.979916
  N      -4.327929     -2.915718      5.087888
  N      -4.565337     -1.942429      5.639815
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.581606416582
  N      -2.831193     -3.736919      2.580096
  C      -2.346676     -4.593945      1.493101
  C      -2.205947     -6.021443      1.997282
  N      -3.371955     -6.370556      2.852655
  C      -4.573033     -6.726311      2.044511
  C      -5.823172     -6.536830      2.886945
  N      -5.688738     -5.268058      3.599260
  Mo     -3.892524     -4.572961      4.034207
  N      -2.838891     -5.600893      5.336886
  C      -2.249154     -6.886798      4.972360
  C      -3.044971     -7.456431      3.817039
  H      -2.277404     -7.592989      5.813132
  H      -1.186959     -6.737278      4.707635
  H      -3.995346     -7.846459      4.203416
  H      -2.506868     -8.272197      3.308166
  H      -6.704969     -6.541228      2.232941
  H      -5.958907     -7.360599      3.609489
  H      -4.613092     -6.033023      1.193846
  H      -4.480984     -7.754455      1.659986
  H      -1.370326     -4.246283      1.114061
  H      -3.051884     -4.534240      0.643749
  H      -1.308196     -6.097367      2.628018
  H      -2.110612     -6.740711      1.167646
  C      -2.313558     -2.440505      2.662195
  C      -0.922779     -2.289639      2.841619
  C      -0.330393     -1.036144      3.003314
  C       1.121760     -0.890988      3.225831
  O       1.739496      0.157405      3.162643
  C       1.893128     -2.157767      3.658629
  O       1.529711     -2.947051      4.473579
  Cl      3.445752     -2.289918      2.858054
  C      -1.121567      0.127083      2.943423
  C      -2.482873      0.006365      2.746135
  C      -3.104008     -1.252860      2.605046
  C      -4.550886     -1.322486      2.379282
  O      -5.296984     -2.263701      2.461044
  F      -5.077626     -0.096012      2.014369
  C      -6.831760     -4.592888      4.041057
  C      -6.989973     -4.487038      5.430517
  C      -8.023767     -3.733681      5.995707
  C      -8.217460     -3.587808      7.445210
  O      -9.212187     -3.110907      7.940297
  C      -7.078169     -4.103006      8.381284
  O      -5.922448     -4.163210      8.099419
  Cl     -7.672886     -4.524047     10.023241
  C      -8.961117     -3.101623      5.156552
  C      -8.834681     -3.218519      3.792158
  C      -7.782819     -3.951711      3.205751
  C      -7.747684     -3.897119      1.731256
  O      -8.551892     -3.377012      1.011557
  F      -6.652687     -4.515786      1.166400
  C      -2.582464     -5.099319      6.614585
  C      -1.818272     -3.932743      6.725992
  C      -1.542322     -3.356282      7.967517
  C      -0.718957     -2.131723      8.102678
  O      -0.202045     -1.778132      9.152502
  C      -0.654185     -1.183640      6.897710
  O      -1.546435     -1.010913      6.120972
  Cl      0.836762     -0.246922      6.882008
  C      -2.005738     -3.969971      9.145328
  C      -2.779564     -5.110224      9.056356
  C      -3.090979     -5.689337      7.808089
  C      -4.052275     -6.794916      7.745422
  O      -4.518344     -7.365208      6.789425
  F      -4.474032     -7.204225      8.998914
  H      -0.321900     -3.197172      2.902118
  H      -0.651116      1.100818      3.076998
  H      -3.106199      0.898211      2.711947
  H      -6.266695     -5.006950      6.044848
  H      -9.767553     -2.518103      5.599179
  H      -9.538302     -2.717001      3.128755
  H      -1.431864     -3.498821      5.808558
  H      -1.768217     -3.523893     10.109562
  H      -3.185051     -5.561046      9.958678
  N      -4.283414     -2.920980      5.115775
  N      -4.573065     -1.957720      5.645934
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.578077030642
  N      -2.828389     -3.722473      2.593051
  C      -2.333095     -4.583814      1.507560
  C      -2.198455     -6.011868      2.008414
  N      -3.371837     -6.362632      2.857030
  C      -4.566272     -6.724744      2.038125
  C      -5.820775     -6.537028      2.874484
  N      -5.699048     -5.259878      3.587279
  Mo     -3.910255     -4.550761      4.043693
  N      -2.855571     -5.580385      5.355566
  C      -2.253256     -6.869443      4.986872
  C      -3.042334     -7.448200      3.827213
  H      -2.277468     -7.578743      5.827229
  H      -1.190091     -6.713188      4.723928
  H      -3.990739     -7.843874      4.211276
  H      -2.497792     -8.262753      3.321406
  H      -6.700554     -6.550460      2.215999
  H      -5.953923     -7.359613      3.600406
  H      -4.603842     -6.033120      1.186141
  H      -4.468248     -7.754384      1.655557
  H      -1.353878     -4.239171      1.139172
  H      -3.027846     -4.523692      0.650344
  H      -1.306279     -6.088557      2.644197
  H      -2.095974     -6.731089      1.177810
  C      -2.309004     -2.426697      2.672617
  C      -0.918449     -2.282531      2.847158
  C      -0.317045     -1.035314      2.993619
  C       1.144978     -0.906804      3.188341
  O       1.778169      0.115104      3.088176
  C       1.913632     -2.168668      3.617907
  O       1.556419     -2.916888      4.488613
  Cl      3.494890     -2.333409      2.758815
  C      -1.103147      0.133010      2.937687
  C      -2.468264      0.020028      2.754879
  C      -3.095816     -1.236555      2.615229
  C      -4.543115     -1.305199      2.391523
  O      -5.289078     -2.247370      2.474852
  F      -5.076372     -0.082569      2.027936
  C      -6.857162     -4.592660      4.018584
  C      -7.026019     -4.498977      5.409755
  C      -8.073128     -3.767061      5.979195
  C      -8.274893     -3.646132      7.433998
  O      -9.268944     -3.141848      7.935813
  C      -7.129965     -4.150984      8.365148
  O      -5.969999     -4.202618      8.094693
  Cl     -7.734729     -4.574718     10.003926
  C      -9.012986     -3.136699      5.140178
  C      -8.877981     -3.239512      3.773727
  C      -7.813174     -3.951793      3.182593
  C      -7.775607     -3.868822      1.709422
  O      -8.592453     -3.361097      0.992634
  F      -6.670235     -4.453724      1.133422
  C      -2.591316     -5.076732      6.639965
  C      -1.822880     -3.904966      6.751446
  C      -1.532359     -3.340855      7.993461
  C      -0.690593     -2.128795      8.122188
  O      -0.116130     -1.821972      9.108021
  C      -0.596692     -1.177855      6.903366
  O      -1.502940     -0.965679      6.145985
  Cl      0.985491     -0.294791      6.804366
  C      -1.986212     -3.964768      9.171855
  C      -2.762308     -5.108016      9.084103
  C      -3.086178     -5.679677      7.836892
  C      -4.048307     -6.788734      7.786190
  O      -4.527394     -7.337551      6.842911
  F      -4.436499     -7.193112      9.045964
  H      -0.322284     -3.193288      2.903913
  H      -0.625680      1.102671      3.059956
  H      -3.087164      0.914475      2.721153
  H      -6.297044     -5.018221      6.025294
  H      -9.829675     -2.568107      5.583217
  H      -9.584225     -2.739069      3.111777
  H      -1.435918     -3.461932      5.832325
  H      -1.736263     -3.528576     10.135488
  H      -3.158649     -5.569792      9.986617
  N      -4.340388     -2.913129      5.118859
  N      -4.637374     -2.015914      5.683340
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.580362806101
  N      -2.818686     -3.724908      2.562326
  C      -2.330429     -4.588433      1.470102
  C      -2.195636     -6.021722      1.971806
  N      -3.368054     -6.382052      2.830876
  C      -4.570061     -6.751371      2.018811
  C      -5.817420     -6.566265      2.870416
  N      -5.695895     -5.282436      3.583169
  Mo     -3.899197     -4.563801      4.027794
  N      -2.839388     -5.600206      5.341546
  C      -2.239308     -6.896231      4.965740
  C      -3.028374     -7.471186      3.802711
  H      -2.264731     -7.610506      5.804256
  H      -1.174049     -6.743501      4.702764
  H      -3.972578     -7.871562      4.190258
  H      -2.482586     -8.284600      3.292066
  H      -6.703510     -6.584403      2.217181
  H      -5.941801     -7.391642      3.599265
  H      -4.620069     -6.063901      1.163753
  H      -4.470722     -7.783352      1.637554
  H      -1.352911     -4.244433      1.094801
  H      -3.031651     -4.528708      0.616035
  H      -1.299268     -6.096040      2.602203
  H      -2.094844     -6.740923      1.139796
  C      -2.303650     -2.424589      2.651467
  C      -0.914903     -2.266126      2.832607
  C      -0.331395     -1.013226      3.001585
  C       1.122554     -0.865487      3.219249
  O       1.719327      0.202170      3.165599
  C       1.903173     -2.134626      3.650688
  O       1.533906     -2.910800      4.493506
  Cl      3.477738     -2.236689      2.856636
  C      -1.130027      0.151776      2.958948
  C      -2.491412      0.026566      2.766865
  C      -3.102745     -1.238604      2.608216
  C      -4.546349     -1.321063      2.385036
  O      -5.279471     -2.271284      2.467644
  F      -5.092510     -0.107264      2.033850
  C      -6.863803     -4.611960      4.014077
  C      -7.022192     -4.490804      5.414632
  C      -8.048823     -3.739147      5.992791
  C      -8.206670     -3.564204      7.470596
  O      -9.183599     -3.011110      7.995468
  C      -7.027602     -4.004338      8.388039
  O      -5.861199     -4.083491      8.092258
  Cl     -7.587004     -4.308291     10.057549
  C      -9.001489     -3.127425      5.145736
  C      -8.889244     -3.265416      3.769339
  C      -7.829960     -3.988972      3.168753
  C      -7.819303     -3.927274      1.689491
  O      -8.641686     -3.418906      0.979478
  F      -6.722867     -4.509676      1.091837
  C      -2.582207     -5.105405      6.643312
  C      -1.804668     -3.933051      6.776394
  C      -1.532551     -3.374668      8.029374
  C      -0.702849     -2.149175      8.179124
  O      -0.190464     -1.794430      9.235975
  C      -0.588019     -1.224119      6.913695
  O      -1.454573     -1.068782      6.102859
  Cl      0.961949     -0.309476      6.824639
  C      -2.008346     -4.007914      9.196752
  C      -2.791701     -5.147771      9.088501
  C      -3.107668     -5.705190      7.832508
  C      -4.089022     -6.798143      7.756845
  O      -4.557883     -7.321378      6.798421
  F      -4.505178     -7.181414      9.011161
  H      -0.308003     -3.168851      2.883865
  H      -0.664985      1.126658      3.100550
  H      -3.120321      0.916258      2.745099
  H      -6.283959     -4.997648      6.038389
  H      -9.807307     -2.542054      5.588949
  H      -9.605288     -2.777578      3.106959
  H      -1.404393     -3.477332      5.862972
  H      -1.773783     -3.575846     10.171243
  H      -3.207623     -5.607113      9.985795
  N      -4.335479     -2.931150      5.093588
  N      -4.607689     -1.956750      5.627706
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.580078293165
  N      -2.820178     -3.728388      2.581898
  C      -2.333287     -4.587415      1.495337
  C      -2.203632     -6.016657      1.995412
  N      -3.373258     -6.365997      2.845556
  C      -4.571013     -6.723737      2.035552
  C      -5.820457     -6.536063      2.877724
  N      -5.691236     -5.266232      3.592158
  Mo     -3.894689     -4.559688      4.032172
  N      -2.845093     -5.592736      5.340159
  C      -2.254828     -6.878982      4.973327
  C      -3.046002     -7.449103      3.813557
  H      -2.285497     -7.586977      5.811582
  H      -1.192350     -6.728425      4.712810
  H      -3.996506     -7.839755      4.197003
  H      -2.505385     -8.264557      3.307445
  H      -6.703428     -6.543718      2.224395
  H      -5.951539     -7.358597      3.603120
  H      -4.609215     -6.031833      1.184658
  H      -4.478516     -7.752394      1.653483
  H      -1.354298     -4.243704      1.124231
  H      -3.032611     -4.522508      0.642922
  H      -1.310130     -6.097165      2.629270
  H      -2.106479     -6.733486      1.163902
  C      -2.300127     -2.431582      2.662679
  C      -0.910278     -2.280646      2.843459
  C      -0.317922     -1.026956      3.003396
  C       1.137031     -0.884550      3.221975
  O       1.754572      0.164488      3.143638
  C       1.915137     -2.170180      3.647950
  O       1.545828     -2.942773      4.478184
  Cl      3.520313     -2.367813      2.800624
  C      -1.108647      0.137189      2.945263
  C      -2.469398      0.015831      2.747559
  C      -3.089173     -1.244853      2.603174
  C      -4.534889     -1.315887      2.368269
  O      -5.281969     -2.256704      2.444490
  F      -5.057353     -0.091914      1.997572
  C      -6.842645     -4.601052      4.034399
  C      -6.998364     -4.498373      5.426316
  C      -8.032747     -3.759704      6.003823
  C      -8.211127     -3.620597      7.459384
  O      -9.193649     -3.141149      7.970821
  C      -7.056949     -4.095291      8.385206
  O      -5.905931     -4.137466      8.099747
  Cl     -7.630083     -4.516863     10.032873
  C      -8.985221     -3.137319      5.169657
  C      -8.863861     -3.248493      3.802801
  C      -7.803639     -3.964722      3.205842
  C      -7.772257     -3.897467      1.734944
  O      -8.585698     -3.391415      1.015419
  F      -6.670172     -4.496553      1.167100
  C      -2.591117     -5.095044      6.623555
  C      -1.826001     -3.927795      6.737028
  C      -1.552172     -3.350326      7.979685
  C      -0.733843     -2.120976      8.122979
  O      -0.205213     -1.765007      9.168188
  C      -0.662223     -1.188745      6.893280
  O      -1.555416     -1.031093      6.130860
  Cl      0.844646     -0.264124      6.837302
  C      -2.021344     -3.964154      9.153828
  C      -2.798696     -5.100030      9.061769
  C      -3.109082     -5.679699      7.814068
  C      -4.070021     -6.794293      7.741473
  O      -4.532951     -7.383356      6.771947
  F      -4.524585     -7.192655      8.991583
  H      -0.309380     -3.187300      2.903891
  H      -0.638652      1.110861      3.078197
  H      -3.092239      0.907111      2.711613
  H      -6.263474     -5.014264      6.036899
  H      -9.794855     -2.564351      5.617693
  H      -9.575721     -2.752363      3.144176
  H      -1.437977     -3.494279      5.820688
  H      -1.788385     -3.516740     10.119950
  H      -3.207637     -5.545915      9.964220
  N      -4.302612     -2.915316      5.117021
  N      -4.546588     -1.923977      5.665716
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.577948471323
  N      -2.837184     -3.720853      2.575633
  C      -2.356941     -4.585030      1.490510
  C      -2.212734     -6.006600      1.999230
  N      -3.375123     -6.352727      2.858299
  C      -4.571251     -6.724749      2.052442
  C      -5.817737     -6.536834      2.896354
  N      -5.690369     -5.259790      3.596092
  Mo     -3.904623     -4.541422      4.030287
  N      -2.836184     -5.552493      5.338922
  C      -2.239314     -6.839854      4.981377
  C      -3.034346     -7.427806      3.831593
  H      -2.261861     -7.539897      5.828086
  H      -1.177761     -6.688280      4.714215
  H      -3.977832     -7.826321      4.224369
  H      -2.489562     -8.241311      3.326084
  H      -6.705161     -6.554936      2.246442
  H      -5.942267     -7.355429      3.627729
  H      -4.616226     -6.042902      1.193244
  H      -4.473469     -7.757979      1.681425
  H      -1.384164     -4.239221      1.104281
  H      -3.064908     -4.532729      0.642289
  H      -1.314763     -6.076124      2.629081
  H      -2.115736     -6.732029      1.173612
  C      -2.313346     -2.429617      2.648094
  C      -0.923156     -2.290586      2.820641
  C      -0.319673     -1.045399      2.978089
  C       1.137648     -0.929327      3.199118
  O       1.770238      0.113430      3.167250
  C       1.878869     -2.224572      3.603545
  O       1.518897     -3.001524      4.418278
  Cl      3.447965     -2.388559      2.819854
  C      -1.102119      0.126383      2.928011
  C      -2.466362      0.017008      2.736195
  C      -3.096621     -1.239045      2.592371
  C      -4.543522     -1.305014      2.370746
  O      -5.290734     -2.246700      2.447054
  F      -5.073056     -0.077256      2.016007
  C      -6.842153     -4.596299      4.034543
  C      -7.005182     -4.505031      5.420021
  C      -8.055701     -3.779520      5.990809
  C      -8.258105     -3.669661      7.437158
  O      -9.246539     -3.187184      7.932922
  C      -7.122543     -4.155498      8.367757
  O      -5.971812     -4.177011      8.095304
  Cl     -7.721056     -4.618853      9.989180
  C      -9.002231     -3.153973      5.157451
  C      -8.869429     -3.252175      3.794717
  C      -7.801908     -3.957885      3.205178
  C      -7.760296     -3.879002      1.735210
  O      -8.570781     -3.365200      1.013992
  F      -6.653980     -4.471416      1.174146
  C      -2.584399     -5.046775      6.620162
  C      -1.814337     -3.887789      6.748925
  C      -1.539722     -3.333792      8.001690
  C      -0.702358     -2.120441      8.169382
  O      -0.219979     -1.772025      9.255542
  C      -0.552903     -1.183366      6.916445
  O      -1.399643     -0.992588      6.073804
  Cl      1.002358     -0.292371      6.901364
  C      -2.012923     -3.955817      9.168743
  C      -2.784302     -5.091443      9.062100
  C      -3.092716     -5.649856      7.805768
  C      -4.046631     -6.755561      7.726657
  O      -4.518162     -7.301776      6.761884
  F      -4.470422     -7.176126      8.974824
  H      -0.329614     -3.203286      2.877963
  H      -0.622820      1.095407      3.058951
  H      -3.082421      0.913531      2.705025
  H      -6.266604     -5.017991      6.030631
  H      -9.821148     -2.592782      5.603337
  H      -9.580071     -2.756061      3.134378
  H      -1.418219     -3.446899      5.840030
  H      -1.776688     -3.526031     10.140140
  H      -3.191455     -5.552859      9.957719
  N      -4.331275     -2.892016      5.105528
  N      -4.611727     -2.001246      5.685619
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.579726205826
  N      -2.838556     -3.729609      2.573471
  C      -2.351175     -4.590277      1.485724
  C      -2.205375     -6.017562      1.991076
  N      -3.370789     -6.377751      2.850002
  C      -4.569874     -6.751231      2.040667
  C      -5.819194     -6.564995      2.885859
  N      -5.699463     -5.281873      3.587670
  Mo     -3.909105     -4.565992      4.034597
  N      -2.837775     -5.589303      5.341979
  C      -2.232462     -6.876974      4.972755
  C      -3.024515     -7.459355      3.819783
  H      -2.250144     -7.585461      5.815909
  H      -1.169893     -6.719040      4.703503
  H      -3.966105     -7.864479      4.210982
  H      -2.475439     -8.269284      3.308642
  H      -6.703495     -6.585621      2.233526
  H      -5.943271     -7.384089      3.618763
  H      -4.618638     -6.067311      1.182206
  H      -4.467910     -7.784961      1.665501
  H      -1.377238     -4.240825      1.105454
  H      -3.056416     -4.535756      0.635629
  H      -1.307947     -6.085652      2.621240
  H      -2.102508     -6.738310      1.162088
  C      -2.319338     -2.432999      2.660564
  C      -0.928998     -2.285463      2.840735
  C      -0.333415     -1.036473      3.003944
  C       1.124066     -0.897607      3.212417
  O       1.734878      0.149315      3.150213
  C       1.902924     -2.157417      3.627465
  O       1.557262     -2.921047      4.497938
  Cl      3.436809     -2.264097      2.776151
  C      -1.123200      0.132392      2.960578
  C      -2.486041      0.017396      2.772062
  C      -3.108516     -1.241800      2.614996
  C      -4.553569     -1.306779      2.385862
  O      -5.298612     -2.249448      2.449738
  F      -5.083793     -0.078326      2.041950
  C      -6.859289     -4.604275      4.015761
  C      -7.030807     -4.490569      5.412311
  C      -8.057823     -3.733713      5.982051
  C      -8.241745     -3.584696      7.454734
  O      -9.224972     -3.029019      7.961224
  C      -7.088975     -4.077282      8.392064
  O      -5.913821     -4.146452      8.119913
  Cl     -7.689005     -4.467488     10.030657
  C      -8.990721     -3.103401      5.131391
  C      -8.862206     -3.232518      3.757396
  C      -7.806275     -3.966639      3.166434
  C      -7.770882     -3.901870      1.687743
  O      -8.573597     -3.377939      0.968401
  F      -6.677030     -4.507449      1.110386
  C      -2.581796     -5.090818      6.630488
  C      -1.812313     -3.914383      6.752136
  C      -1.528173     -3.358006      7.999473
  C      -0.702249     -2.135080      8.137152
  O      -0.161427     -1.796779      9.143755
  C      -0.618471     -1.191541      6.931312
  O      -1.507183     -0.990558      6.153152
  Cl      0.929060     -0.297963      6.871350
  C      -1.987606     -3.993527      9.174085
  C      -2.763256     -5.144439      9.075857
  C      -3.084679     -5.703732      7.822635
  C      -4.057365     -6.800227      7.766288
  O      -4.540135     -7.313095      6.825860
  F      -4.432641     -7.206573      9.023074
  H      -0.329730     -3.194270      2.890947
  H      -0.649765      1.103702      3.097216
  H      -3.107390      0.912100      2.748244
  H      -6.308051     -5.006727      6.036537
  H      -9.797417     -2.513806      5.569354
  H      -9.564373     -2.732234      3.090275
  H      -1.422395     -3.458342      5.834585
  H      -1.744648     -3.560563     10.141702
  H      -3.167448     -5.614873      9.973005
  N      -4.334233     -2.929584      5.097628
  N      -4.586722     -1.972073      5.643635
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.581894142768
  N      -2.833313     -3.721703      2.577985
  C      -2.349918     -4.577554      1.484665
  C      -2.200245     -6.005492      1.987588
  N      -3.366066     -6.367324      2.845975
  C      -4.562107     -6.741546      2.036661
  C      -5.812748     -6.559346      2.880198
  N      -5.691391     -5.283394      3.591092
  Mo     -3.902625     -4.560754      4.032442
  N      -2.831618     -5.579558      5.338691
  C      -2.234469     -6.870343      4.974034
  C      -3.023302     -7.450340      3.814787
  H      -2.261380     -7.576855      5.815472
  H      -1.170988     -6.717914      4.712110
  H      -3.966562     -7.854091      4.201385
  H      -2.473666     -8.259152      3.304162
  H      -6.695071     -6.573069      2.225459
  H      -5.940765     -7.382244      3.606779
  H      -4.608880     -6.057024      1.179934
  H      -4.459071     -7.773442      1.661424
  H      -1.379183     -4.224661      1.099956
  H      -3.060205     -4.522505      0.639159
  H      -1.302603     -6.072729      2.617231
  H      -2.098063     -6.724945      1.157221
  C      -2.315367     -2.425118      2.669399
  C      -0.926257     -2.275500      2.848096
  C      -0.334292     -1.025548      3.013425
  C       1.121044     -0.889044      3.228571
  O       1.736619      0.159483      3.169102
  C       1.901246     -2.176257      3.624503
  O       1.548076     -2.951377      4.475920
  Cl      3.472198     -2.356281      2.727211
  C      -1.124684      0.140569      2.966557
  C      -2.486445      0.022110      2.773312
  C      -3.106581     -1.237644      2.620890
  C      -4.551572     -1.309525      2.391175
  O      -5.293048     -2.255118      2.450833
  F      -5.084601     -0.084674      2.052774
  C      -6.849015     -4.614206      4.028522
  C      -7.012777     -4.504808      5.424230
  C      -8.045352     -3.753865      5.993379
  C      -8.229665     -3.600331      7.456789
  O      -9.219370     -3.098365      7.968974
  C      -7.084336     -4.096518      8.384659
  O      -5.917950     -4.143761      8.109754
  Cl     -7.680958     -4.521963     10.017315
  C      -8.988876     -3.130387      5.148776
  C      -8.863249     -3.251186      3.778142
  C      -7.804811     -3.976236      3.186658
  C      -7.778700     -3.912834      1.709635
  O      -8.584678     -3.388213      0.994829
  F      -6.695031     -4.532443      1.126153
  C      -2.589054     -5.074511      6.630303
  C      -1.813164     -3.908994      6.755517
  C      -1.539975     -3.344064      8.003776
  C      -0.698326     -2.131625      8.149366
  O      -0.200128     -1.772991      9.210084
  C      -0.558322     -1.217498      6.879659
  O      -1.432064     -1.038362      6.088015
  Cl      1.005451     -0.344479      6.804197
  C      -2.021788     -3.961903      9.173934
  C      -2.811579     -5.089622      9.072531
  C      -3.120808     -5.660445      7.820374
  C      -4.084154     -6.776604      7.744001
  O      -4.538980     -7.360875      6.775610
  F      -4.543894     -7.149986      8.995534
  H      -0.324863     -3.182099      2.897686
  H      -0.653342      1.112451      3.102663
  H      -3.108732      0.914275      2.745283
  H      -6.279876     -5.016656      6.045711
  H      -9.797037     -2.548820      5.590807
  H      -9.570986     -2.755053      3.113755
  H      -1.405213     -3.473472      5.842775
  H      -1.786879     -3.525724     10.144471
  H      -3.229044     -5.538885      9.971581
  N      -4.323397     -2.927011      5.112197
  N      -4.575558     -1.946779      5.668026
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.582115787162
  N      -2.836824     -3.724254      2.563622
  C      -2.354371     -4.592849      1.481005
  C      -2.212141     -6.016803      1.993592
  N      -3.374530     -6.366839      2.853519
  C      -4.574676     -6.740233      2.051636
  C      -5.819568     -6.546024      2.898358
  N      -5.693026     -5.260004      3.588504
  Mo     -3.899218     -4.548869      4.027580
  N      -2.834754     -5.569032      5.337519
  C      -2.236739     -6.854457      4.975881
  C      -3.032382     -7.440147      3.828338
  H      -2.255383     -7.556537      5.821501
  H      -1.175968     -6.700241      4.705371
  H      -3.976182     -7.836886      4.222493
  H      -2.488540     -8.255345      3.324124
  H      -6.708783     -6.571880      2.250232
  H      -5.939187     -7.357887      3.641164
  H      -4.620362     -6.061212      1.190542
  H      -4.479725     -7.774827      1.683755
  H      -1.380684     -4.247443      1.097808
  H      -3.060802     -4.541019      0.632243
  H      -1.314406     -6.085036      2.623593
  H      -2.113487     -6.741594      1.168169
  C      -2.306330     -2.430737      2.643298
  C      -0.914929     -2.290548      2.826872
  C      -0.314460     -1.042140      3.005909
  C       1.135627     -0.915333      3.249383
  O       1.744890      0.158491      3.263539
  C       1.900648     -2.238066      3.619551
  O       1.546615     -3.041163      4.411044
  Cl      3.464580     -2.406108      2.797552
  C      -1.097034      0.130895      2.961657
  C      -2.457676      0.020946      2.754394
  C      -3.086747     -1.235867      2.592629
  C      -4.532863     -1.293014      2.350519
  O      -5.287212     -2.229172      2.411011
  F      -5.047347     -0.057630      1.997029
  C      -6.846382     -4.590870      4.023306
  C      -7.008437     -4.493643      5.414283
  C      -8.048649     -3.767015      5.995630
  C      -8.234734     -3.658460      7.456039
  O      -9.209767     -3.149113      7.969238
  C      -7.082628     -4.138494      8.382561
  O      -5.927232     -4.153431      8.113431
  Cl     -7.671384     -4.608740     10.010200
  C      -8.997133     -3.138828      5.161062
  C      -8.868370     -3.240329      3.792388
  C      -7.804749     -3.951937      3.193331
  C      -7.768231     -3.874158      1.722377
  O      -8.578835     -3.360386      1.002442
  F      -6.669205     -4.476219      1.153315
  C      -2.584760     -5.074026      6.623384
  C      -1.824037     -3.901731      6.741583
  C      -1.546939     -3.331369      7.986266
  C      -0.737022     -2.096129      8.128240
  O      -0.224218     -1.723707      9.170062
  C      -0.657683     -1.173702      6.903788
  O      -1.548718     -1.002667      6.141149
  Cl      0.875654     -0.278560      6.819889
  C      -2.009786     -3.954796      9.159293
  C      -2.775491     -5.103696      9.063228
  C      -3.088179     -5.676388      7.812731
  C      -4.045653     -6.786240      7.743127
  O      -4.520914     -7.335325      6.781976
  F      -4.452444     -7.214152      8.993222
  H      -0.321624     -3.202787      2.885248
  H      -0.621037      1.101340      3.111872
  H      -3.073911      0.918737      2.728238
  H      -6.270975     -5.008773      6.024300
  H      -9.811567     -2.572216      5.608748
  H      -9.578099     -2.740588      3.134366
  H      -1.443961     -3.455130      5.825018
  H      -1.778158     -3.508299     10.127032
  H      -3.178916     -5.560112      9.963205
  N      -4.313019     -2.886701      5.091906
  N      -4.543217     -1.937257      5.659436
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.579537270440
  N      -2.849005     -3.728123      2.572007
  C      -2.373182     -4.589014      1.483144
  C      -2.216531     -6.009838      1.989290
  N      -3.370980     -6.365438      2.857018
  C      -4.572820     -6.740110      2.056733
  C      -5.815562     -6.550545      2.907631
  N      -5.686506     -5.269683      3.599033
  Mo     -3.899376     -4.558302      4.035618
  N      -2.819763     -5.569945      5.334162
  C      -2.216935     -6.854298      4.969482
  C      -3.017115     -7.441891      3.824645
  H      -2.229268     -7.557887      5.816156
  H      -1.157040     -6.697554      4.694171
  H      -3.955288     -7.846889      4.223515
  H      -2.471392     -8.251376      3.311821
  H      -6.706760     -6.572657      2.263599
  H      -5.933810     -7.365725      3.644344
  H      -4.624335     -6.060167      1.196079
  H      -4.475254     -7.774813      1.686313
  H      -1.405898     -4.237897      1.088499
  H      -3.088430     -4.539522      0.642135
  H      -1.314094     -6.073881      2.611727
  H      -2.119298     -6.732794      1.162526
  C      -2.316461     -2.439259      2.651669
  C      -0.922538     -2.308269      2.816206
  C      -0.306745     -1.067227      2.949326
  C       1.160338     -0.949817      3.135247
  O       1.804371      0.054475      3.043166
  C       1.907473     -2.183330      3.575161
  O       1.557132     -2.872394      4.500627
  Cl      3.426675     -2.365757      2.670236
  C      -1.084268      0.106917      2.899668
  C      -2.453139      0.007639      2.737245
  C      -3.092351     -1.242197      2.602397
  C      -4.539779     -1.292516      2.381737
  O      -5.295325     -2.228614      2.436193
  F      -5.057677     -0.051597      2.051166
  C      -6.835083     -4.595625      4.038302
  C      -7.004277     -4.503123      5.426817
  C      -8.042415     -3.762923      5.999800
  C      -8.243008     -3.650844      7.456477
  O      -9.223304     -3.136000      7.953642
  C      -7.111591     -4.142744      8.395960
  O      -5.950415     -4.157266      8.138274
  Cl     -7.728227     -4.622461     10.001424
  C      -8.976513     -3.124280      5.161131
  C      -8.841179     -3.225849      3.794255
  C      -7.782174     -3.947173      3.203732
  C      -7.735161     -3.870582      1.731978
  O      -8.528572     -3.332751      1.010253
  F      -6.641366     -4.487133      1.172033
  C      -2.578006     -5.071523      6.619850
  C      -1.823971     -3.896460      6.760890
  C      -1.568116     -3.340149      8.019135
  C      -0.770527     -2.099103      8.196578
  O      -0.292477     -1.734044      9.269302
  C      -0.659936     -1.155417      6.985714
  O      -1.518387     -0.951821      6.162493
  Cl      0.863770     -0.262243      6.995330
  C      -2.036575     -3.981733      9.180791
  C      -2.793475     -5.132686      9.062177
  C      -3.092526     -5.684594      7.799543
  C      -4.053144     -6.774475      7.710545
  O      -4.526200     -7.279949      6.747272
  F      -4.459737     -7.209299      8.954109
  H      -0.334400     -3.224928      2.868264
  H      -0.597577      1.071121      3.014331
  H      -3.064257      0.907828      2.709141
  H      -6.276751     -5.024454      6.040086
  H      -9.788448     -2.549848      5.604842
  H      -9.542557     -2.718724      3.132732
  H      -1.433431     -3.435171      5.855587
  H      -1.816559     -3.547293     10.157119
  H      -3.206296     -5.602391      9.952417
  N      -4.314389     -2.909993      5.099864
  N      -4.566189     -1.978364      5.659965
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.581956802002
  N      -2.855532     -3.718785      2.576144
  C      -2.369337     -4.574514      1.485965
  C      -2.204163     -5.998158      1.992202
  N      -3.362136     -6.367713      2.856386
  C      -4.558338     -6.751471      2.052250
  C      -5.806214     -6.573875      2.899490
  N      -5.689429     -5.292060      3.596343
  Mo     -3.908200     -4.564519      4.037285
  N      -2.822691     -5.569983      5.340690
  C      -2.213157     -6.854648      4.975494
  C      -3.004894     -7.445402      3.824773
  H      -2.225299     -7.559750      5.820147
  H      -1.152658     -6.691829      4.704099
  H      -3.942102     -7.856892      4.218606
  H      -2.451329     -8.250945      3.312403
  H      -6.692793     -6.599027      2.250617
  H      -5.923407     -7.391641      3.633052
  H      -4.612788     -6.070014      1.192882
  H      -4.449928     -7.784597      1.680009
  H      -1.403174     -4.214766      1.095997
  H      -3.083429     -4.528707      0.642803
  H      -1.302572     -6.055250      2.617711
  H      -2.098338     -6.719805      1.164015
  C      -2.338529     -2.423367      2.666727
  C      -0.948378     -2.276707      2.837935
  C      -0.353174     -1.029886      3.004475
  C       1.104436     -0.896602      3.210548
  O       1.716529      0.152122      3.178263
  C       1.891604     -2.185295      3.569757
  O       1.573502     -2.978993      4.417697
  Cl      3.412120     -2.312960      2.664498
  C      -1.143670      0.137907      2.972483
  C      -2.506640      0.022919      2.787866
  C      -3.128565     -1.234726      2.627777
  C      -4.572142     -1.300880      2.397353
  O      -5.313993     -2.244585      2.442226
  F      -5.104091     -0.070600      2.076737
  C      -6.847773     -4.619719      4.028484
  C      -7.023710     -4.506611      5.422202
  C      -8.059009     -3.747404      5.978618
  C      -8.260869     -3.591190      7.440086
  O      -9.250085     -3.059914      7.935928
  C      -7.132045     -4.091600      8.384664
  O      -5.955355     -4.131064      8.129307
  Cl     -7.759178     -4.529785      9.997093
  C      -8.988936     -3.120586      5.123336
  C      -8.852693     -3.249092      3.753936
  C      -7.794177     -3.983701      3.175295
  C      -7.753989     -3.931793      1.696918
  O      -8.545843     -3.400345      0.971816
  F      -6.670456     -4.564727      1.130935
  C      -2.586940     -5.063179      6.630183
  C      -1.811036     -3.900281      6.763071
  C      -1.537969     -3.348537      8.015711
  C      -0.672821     -2.156344      8.173389
  O      -0.155590     -1.849032      9.210931
  C      -0.481053     -1.211784      6.928027
  O      -1.348709     -0.946748      6.121998
  Cl      1.161535     -0.416460      6.877265
  C      -2.028629     -3.967301      9.182873
  C      -2.818322     -5.093346      9.074103
  C      -3.118693     -5.658124      7.816590
  C      -4.082176     -6.765592      7.737757
  O      -4.541444     -7.321377      6.774379
  F      -4.516908     -7.156188      8.989239
  H      -0.348626     -3.184993      2.880570
  H      -0.670926      1.108280      3.112553
  H      -3.127945      0.916550      2.769761
  H      -6.300623     -5.019448      6.052420
  H      -9.798670     -2.532269      5.556187
  H      -9.552347     -2.751725      3.081079
  H      -1.398379     -3.462324      5.853821
  H      -1.792887     -3.540959     10.154338
  H      -3.239744     -5.550918      9.968528
  N      -4.332859     -2.932228      5.101935
  N      -4.585610     -1.956897      5.642815
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.579942592261
  N      -2.830356     -3.719191      2.562061
  C      -2.351881     -4.587324      1.473666
  C      -2.207761     -6.013754      1.986637
  N      -3.372013     -6.368993      2.849596
  C      -4.572149     -6.749540      2.047966
  C      -5.817850     -6.557100      2.896413
  N      -5.694538     -5.269272      3.590141
  Mo     -3.900302     -4.546158      4.028941
  N      -2.826837     -5.567266      5.338732
  C      -2.230100     -6.857786      4.974065
  C      -3.025081     -7.444662      3.824551
  H      -2.249758     -7.560048      5.818878
  H      -1.168606     -6.705620      4.704198
  H      -3.966567     -7.845463      4.219118
  H      -2.478363     -8.257553      3.317404
  H      -6.704811     -6.582442      2.247089
  H      -5.938393     -7.369928      3.637958
  H      -4.620822     -6.073715      1.184872
  H      -4.472795     -7.785319      1.682758
  H      -1.380466     -4.240579      1.085854
  H      -3.062904     -4.536088      0.628102
  H      -1.309365     -6.079305      2.615695
  H      -2.108248     -6.738990      1.160714
  C      -2.298706     -2.425203      2.651058
  C      -0.907651     -2.282170      2.832757
  C      -0.311009     -1.032750      3.010048
  C       1.140774     -0.900861      3.244946
  O       1.746180      0.174934      3.237189
  C       1.918202     -2.215590      3.621963
  O       1.562045     -2.997721      4.454428
  Cl      3.490244     -2.412897      2.731047
  C      -1.095064      0.139048      2.966184
  C      -2.455545      0.027058      2.761865
  C      -3.081945     -1.230993      2.603856
  C      -4.527241     -1.292789      2.368169
  O      -5.274536     -2.234202      2.422107
  F      -5.051687     -0.061428      2.034338
  C      -6.852262     -4.596209      4.020668
  C      -7.018360     -4.491743      5.417061
  C      -8.050629     -3.749833      5.993730
  C      -8.232753     -3.620486      7.462123
  O      -9.211001     -3.096123      7.984813
  C      -7.080032     -4.130541      8.382211
  O      -5.911810     -4.160913      8.116339
  Cl     -7.675494     -4.596304     10.008093
  C      -8.992519     -3.117649      5.151976
  C      -8.865217     -3.230891      3.779037
  C      -7.807453     -3.955158      3.180487
  C      -7.781991     -3.883790      1.704308
  O      -8.586357     -3.355046      0.991064
  F      -6.702548     -4.507098      1.114745
  C      -2.582247     -5.078146      6.636130
  C      -1.819266     -3.897988      6.758754
  C      -1.541773     -3.331434      8.003422
  C      -0.743152     -2.087766      8.134202
  O      -0.257417     -1.673985      9.187017
  C      -0.674408     -1.207326      6.872818
  O      -1.561472     -1.091097      6.124035
  Cl      0.815894     -0.290248      6.745277
  C      -2.002117     -3.966270      9.174863
  C      -2.772353     -5.118650      9.076509
  C      -3.093100     -5.686847      7.827658
  C      -4.054317     -6.813615      7.759818
  O      -4.535245     -7.371655      6.799412
  F      -4.466706     -7.228220      9.012854
  H      -0.310962     -3.192031      2.885566
  H      -0.619777      1.109902      3.113476
  H      -3.073194      0.923040      2.736235
  H      -6.286207     -5.007568      6.036515
  H      -9.801089     -2.538880      5.596770
  H      -9.571241     -2.729554      3.117388
  H      -1.435577     -3.438791      5.841141
  H      -1.767812     -3.524851     10.143067
  H      -3.173602     -5.581050      9.976897
  N      -4.324195     -2.900162      5.105390
  N      -4.568718     -1.948122      5.674618
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.583961934916
  N      -2.851274     -3.720763      2.561260
  C      -2.373915     -4.585229      1.474236
  C      -2.212435     -6.006513      1.988328
  N      -3.366494     -6.365000      2.857032
  C      -4.567338     -6.749875      2.060880
  C      -5.811141     -6.560310      2.911223
  N      -5.687674     -5.272953      3.597136
  Mo     -3.900366     -4.552492      4.028869
  N      -2.818857     -5.557846      5.332886
  C      -2.215548     -6.842089      4.975407
  C      -3.010111     -7.435654      3.830223
  H      -2.230403     -7.541256      5.823774
  H      -1.155737     -6.684373      4.704046
  H      -3.948430     -7.841210      4.228235
  H      -2.460744     -8.245373      3.322991
  H      -6.702393     -6.590378      2.266695
  H      -5.925034     -7.371468      3.654564
  H      -4.620830     -6.075425      1.196699
  H      -4.466172     -7.785543      1.697604
  H      -1.407967     -4.231523      1.078141
  H      -3.091275     -4.540858      0.634224
  H      -1.309360     -6.063940      2.612257
  H      -2.112239     -6.732856      1.164398
  C      -2.318215     -2.429883      2.644187
  C      -0.924952     -2.295614      2.816111
  C      -0.316217     -1.050842      2.978065
  C       1.142138     -0.930982      3.195914
  O       1.772307      0.112255      3.165471
  C       1.900609     -2.225411      3.582290
  O       1.552688     -2.987147      4.426429
  Cl      3.435959     -2.410698      2.706271
  C      -1.095981      0.123725      2.939316
  C      -2.460922      0.019884      2.753708
  C      -3.095979     -1.233484      2.599275
  C      -4.543240     -1.286035      2.363688
  O      -5.298100     -2.223928      2.404809
  F      -5.057581     -0.044247      2.037292
  C      -6.839951     -4.601168      4.033046
  C      -7.007778     -4.503249      5.423712
  C      -8.047227     -3.766981      5.997084
  C      -8.242542     -3.650806      7.456200
  O      -9.221358     -3.153807      7.962065
  C      -7.104530     -4.141571      8.392012
  O      -5.945251     -4.138851      8.136743
  Cl     -7.715605     -4.646209      9.997964
  C      -8.988055     -3.135540      5.157166
  C      -8.854422     -3.240006      3.789241
  C      -7.792471     -3.958513      3.197560
  C      -7.753354     -3.886995      1.725120
  O      -8.551227     -3.353440      1.004524
  F      -6.666533     -4.511850      1.156923
  C      -2.585534     -5.059598      6.621690
  C      -1.826783     -3.889220      6.758958
  C      -1.566124     -3.328722      8.013916
  C      -0.743817     -2.104383      8.180977
  O      -0.244200     -1.751872      9.238366
  C      -0.612148     -1.172855      6.951594
  O      -1.492041     -0.954600      6.173609
  Cl      0.964711     -0.325921      6.893363
  C      -2.042367     -3.961067      9.177188
  C      -2.808394     -5.104605      9.061988
  C      -3.105974     -5.665270      7.801592
  C      -4.065255     -6.764680      7.710298
  O      -4.533778     -7.292120      6.739555
  F      -4.481407     -7.200225      8.953647
  H      -0.334262     -3.210485      2.866657
  H      -0.614373      1.091310      3.077759
  H      -3.074040      0.919693      2.731190
  H      -6.276206     -5.020686      6.038771
  H      -9.801463     -2.563979      5.600611
  H      -9.559509     -2.738592      3.127087
  H      -1.432031     -3.440435      5.851669
  H      -1.819158     -3.525726     10.152574
  H      -3.223380     -5.566939      9.954295
  N      -4.311110     -2.896450      5.095595
  N      -4.552210     -1.933011      5.645606
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.582879738128
  N      -2.860723     -3.722108      2.574341
  C      -2.385652     -4.576492      1.478017
  C      -2.216121     -5.999034      1.979748
  N      -3.368317     -6.370172      2.852468
  C      -4.567996     -6.759369      2.054365
  C      -5.811668     -6.578146      2.907281
  N      -5.690758     -5.296940      3.602504
  Mo     -3.910457     -4.565232      4.038467
  N      -2.810414     -5.566594      5.334126
  C      -2.202695     -6.853922      4.965936
  C      -2.999948     -7.447780      3.818793
  H      -2.209991     -7.558003      5.812675
  H      -1.143019     -6.693594      4.688611
  H      -3.931782     -7.865303      4.218552
  H      -2.445624     -8.249854      3.300736
  H      -6.700444     -6.600881      2.262678
  H      -5.928532     -7.395216      3.640249
  H      -4.627444     -6.083854      1.190606
  H      -4.459824     -7.795384      1.687699
  H      -1.424708     -4.216869      1.076310
  H      -3.108476     -4.531307      0.643239
  H      -1.311646     -6.055638      2.598576
  H      -2.114227     -6.719651      1.150698
  C      -2.336333     -2.431152      2.671652
  C      -0.946879     -2.291843      2.848573
  C      -0.347148     -1.048859      3.026019
  C       1.108546     -0.926962      3.238815
  O       1.729507      0.115452      3.223466
  C       1.881158     -2.221975      3.580268
  O       1.575593     -2.996114      4.451732
  Cl      3.392901     -2.393919      2.615902
  C      -1.129059      0.124070      2.994066
  C      -2.491852      0.017043      2.804541
  C      -3.120827     -1.237621      2.639600
  C      -4.564822     -1.297179      2.415111
  O      -5.307554     -2.241519      2.450274
  F      -5.099526     -0.061561      2.119620
  C      -6.847241     -4.620280      4.031776
  C      -7.029925     -4.512092      5.423668
  C      -8.061849     -3.744498      5.975615
  C      -8.270782     -3.586677      7.434478
  O      -9.252141     -3.012354      7.924272
  C      -7.157034     -4.111026      8.380399
  O      -5.978621     -4.151283      8.139538
  Cl     -7.805983     -4.572395      9.973159
  C      -8.978850     -3.104642      5.118428
  C      -8.837120     -3.231086      3.750511
  C      -7.783134     -3.973494      3.176550
  C      -7.730162     -3.913331      1.700229
  O      -8.502171     -3.357987      0.973632
  F      -6.654170     -4.563394      1.140850
  C      -2.566389     -5.060332      6.620528
  C      -1.801357     -3.887181      6.747636
  C      -1.528039     -3.330833      7.996356
  C      -0.698015     -2.112951      8.148043
  O      -0.212950     -1.757284      9.199703
  C      -0.554297     -1.176204      6.919253
  O      -1.409501     -0.953766      6.091417
  Cl      1.019120     -0.330677      6.894764
  C      -2.000904     -3.956612      9.165469
  C      -2.778775     -5.093510      9.062883
  C      -3.085319     -5.658959      7.809662
  C      -4.038066     -6.777936      7.739463
  O      -4.494992     -7.340432      6.782025
  F      -4.461702     -7.158079      8.995205
  H      -0.351311     -3.202958      2.887516
  H      -0.650424      1.091251      3.138537
  H      -3.107566      0.914259      2.789167
  H      -6.314786     -5.031135      6.056233
  H      -9.784263     -2.508805      5.549092
  H      -9.526868     -2.723891      3.075713
  H      -1.401019     -3.438120      5.835781
  H      -1.764703     -3.524962     10.133900
  H      -3.188417     -5.556582      9.958488
  N      -4.341569     -2.942770      5.106221
  N      -4.606329     -1.998271      5.659370
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.584303390249
  N      -2.857696     -3.718257      2.567666
  C      -2.377735     -4.581641      1.479775
  C      -2.210940     -6.002805      1.992051
  N      -3.364492     -6.367733      2.860548
  C      -4.564350     -6.754314      2.062810
  C      -5.808878     -6.564131      2.912242
  N      -5.688284     -5.275058      3.597078
  Mo     -3.901712     -4.555412      4.038897
  N      -2.816223     -5.562071      5.341466
  C      -2.208665     -6.846257      4.977566
  C      -3.003456     -7.440196      3.831210
  H      -2.218872     -7.548232      5.823735
  H      -1.149196     -6.685025      4.703975
  H      -3.939591     -7.850793      4.229127
  H      -2.451341     -8.247037      3.320323
  H      -6.698176     -6.594939      2.267245
  H      -5.923483     -7.373805      3.656145
  H      -4.617964     -6.080497      1.198072
  H      -4.461323     -7.790911      1.699831
  H      -1.413755     -4.224545      1.082825
  H      -3.096211     -4.539913      0.640583
  H      -1.308104     -6.057225      2.615698
  H      -2.107124     -6.727660      1.166848
  C      -2.323935     -2.428390      2.655998
  C      -0.930572     -2.296474      2.827296
  C      -0.319952     -1.054389      2.986724
  C       1.138929     -0.932368      3.192849
  O       1.758444      0.115129      3.172029
  C       1.908760     -2.215141      3.563387
  O       1.582641     -2.978440      4.433160
  Cl      3.408447     -2.369780      2.638634
  C      -1.097047      0.120564      2.948915
  C      -2.462158      0.019732      2.766791
  C      -3.099861     -1.230512      2.613341
  C      -4.546845     -1.277481      2.380683
  O      -5.302334     -2.213484      2.415050
  F      -5.062031     -0.032310      2.068210
  C      -6.844018     -4.600165      4.027790
  C      -7.019807     -4.502094      5.420566
  C      -8.057552     -3.759964      5.990217
  C      -8.255585     -3.639019      7.453422
  O      -9.234866     -3.114297      7.960760
  C      -7.125309     -4.163819      8.388819
  O      -5.952847     -4.170678      8.145486
  Cl     -7.755230     -4.689298      9.981228
  C      -8.989255     -3.122624      5.144884
  C      -8.849148     -3.228210      3.774780
  C      -7.788410     -3.952176      3.185204
  C      -7.742894     -3.873995      1.711059
  O      -8.535265     -3.335763      0.990815
  F      -6.666462     -4.513544      1.138999
  C      -2.585265     -5.061623      6.632264
  C      -1.829387     -3.881396      6.764470
  C      -1.566746     -3.319831      8.015647
  C      -0.750505     -2.091590      8.171398
  O      -0.264039     -1.722653      9.221675
  C      -0.590513     -1.189139      6.911976
  O      -1.462265     -0.973307      6.125965
  Cl      1.000452     -0.373190      6.833376
  C      -2.039270     -3.954571      9.181659
  C      -2.807749     -5.101634      9.072922
  C      -3.109323     -5.666978      7.817449
  C      -4.060137     -6.793545      7.738138
  O      -4.522879     -7.351952      6.773253
  F      -4.490654     -7.200345      8.987621
  H      -0.340829     -3.211804      2.874943
  H      -0.612722      1.085673      3.083683
  H      -3.073140      0.919691      2.744695
  H      -6.294411     -5.021595      6.041241
  H      -9.801243     -2.544522      5.585217
  H      -9.547320     -2.720745      3.109554
  H      -1.434062     -3.426657      5.853596
  H      -1.812557     -3.518732     10.153237
  H      -3.218845     -5.567397      9.967225
  N      -4.321241     -2.903674      5.095608
  N      -4.538001     -1.945793      5.662226
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.581684962633
  N      -2.856435     -3.717692      2.557631
  C      -2.386807     -4.577038      1.463681
  C      -2.214800     -5.998284      1.976670
  N      -3.364353     -6.363094      2.851966
  C      -4.565318     -6.758600      2.061483
  C      -5.808027     -6.573365      2.915086
  N      -5.685993     -5.286287      3.600967
  Mo     -3.902709     -4.554505      4.022655
  N      -2.806734     -5.549887      5.321792
  C      -2.205172     -6.835970      4.967736
  C      -2.998855     -7.433009      3.823856
  H      -2.220711     -7.532165      5.818605
  H      -1.145449     -6.679795      4.695948
  H      -3.933241     -7.844898      4.223560
  H      -2.445509     -8.238158      3.313948
  H      -6.700824     -6.604163      2.271508
  H      -5.919271     -7.386225      3.657096
  H      -4.625024     -6.089956      1.193422
  H      -4.458678     -7.795511      1.704278
  H      -1.427370     -4.218286      1.056346
  H      -3.114212     -4.535796      0.632038
  H      -1.308561     -6.049973      2.596684
  H      -2.114505     -6.724999      1.152646
  C      -2.322055     -2.428194      2.655370
  C      -0.930387     -2.295543      2.833299
  C      -0.324535     -1.052077      3.021752
  C       1.131499     -0.943261      3.255685
  O       1.767591      0.102785      3.257035
  C       1.890413     -2.275430      3.586650
  O       1.561383     -3.055839      4.414080
  Cl      3.431245     -2.512276      2.649592
  C      -1.104149      0.126268      2.999571
  C      -2.467406      0.024436      2.802980
  C      -3.100776     -1.230180      2.624964
  C      -4.546637     -1.284372      2.383287
  O      -5.296270     -2.226882      2.400928
  F      -5.067823     -0.042076      2.088260
  C      -6.838279     -4.613454      4.037272
  C      -7.009478     -4.509676      5.428294
  C      -8.047477     -3.763062      5.992255
  C      -8.245983     -3.628472      7.449889
  O      -9.226908     -3.142218      7.951535
  C      -7.117802     -4.110903      8.391516
  O      -5.957443     -4.095854      8.146121
  Cl     -7.743280     -4.623483      9.985179
  C      -8.985412     -3.134350      5.145518
  C      -8.849350     -3.246202      3.777978
  C      -7.787970     -3.971242      3.194428
  C      -7.750441     -3.912870      1.718969
  O      -8.531696     -3.356096      0.996725
  F      -6.673587     -4.556025      1.151079
  C      -2.572398     -5.051064      6.611029
  C      -1.808796     -3.888711      6.747390
  C      -1.549117     -3.324505      8.000661
  C      -0.737597     -2.093148      8.154616
  O      -0.252926     -1.714396      9.215969
  C      -0.628121     -1.177352      6.919960
  O      -1.516211     -0.979648      6.157199
  Cl      0.930945     -0.321681      6.827137
  C      -2.024589     -3.951286      9.166297
  C      -2.788174     -5.094595      9.052652
  C      -3.087205     -5.655259      7.791822
  C      -4.055520     -6.731297      7.702113
  O      -4.538033     -7.224648      6.737504
  F      -4.446483     -7.189187      8.941381
  H      -0.339125     -3.210559      2.872073
  H      -0.623979      1.093890      3.158248
  H      -3.080728      0.926122      2.792720
  H      -6.279360     -5.025560      6.050508
  H      -9.797411     -2.557858      5.584039
  H      -9.552589     -2.747977      3.110501
  H      -1.413488     -3.443705      5.840042
  H      -1.803078     -3.511942     10.141548
  H      -3.204901     -5.551865      9.945821
  N      -4.316446     -2.905766      5.096658
  N      -4.587482     -1.928558      5.624145
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.584805841415
  N      -2.859890     -3.718746      2.561419
  C      -2.387269     -4.580932      1.469907
  C      -2.215625     -6.001563      1.982766
  N      -3.365473     -6.367116      2.856892
  C      -4.566985     -6.759770      2.064606
  C      -5.809469     -6.571948      2.917653
  N      -5.687608     -5.283829      3.602463
  Mo     -3.903337     -4.555171      4.032661
  N      -2.807346     -5.554543      5.331675
  C      -2.202495     -6.839938      4.971786
  C      -2.998564     -7.437294      3.828429
  H      -2.212807     -7.538588      5.820864
  H      -1.143275     -6.680993      4.696630
  H      -3.932336     -7.850163      4.229364
  H      -2.445467     -8.242717      3.317123
  H      -6.701209     -6.602817      2.274663
  H      -5.921407     -7.382736      3.661194
  H      -4.625207     -6.089298      1.197581
  H      -4.461915     -7.796971      1.705194
  H      -1.426983     -4.222267      1.064895
  H      -3.112658     -4.540942      0.636406
  H      -1.309989     -6.053629      2.602915
  H      -2.114453     -6.727563      1.158288
  C      -2.325793     -2.428967      2.652234
  C      -0.933089     -2.296033      2.824388
  C      -0.325234     -1.053344      2.995383
  C       1.130937     -0.936153      3.215490
  O       1.758341      0.108956      3.206043
  C       1.892416     -2.236947      3.570766
  O       1.567431     -3.004390      4.427114
  Cl      3.404325     -2.429175      2.632798
  C      -1.103472      0.122193      2.964319
  C      -2.467789      0.020236      2.778522
  C      -3.103242     -1.231411      2.616541
  C      -4.549372     -1.281480      2.384170
  O      -5.300696     -2.220373      2.411023
  F      -5.069262     -0.037443      2.085862
  C      -6.841229     -4.608199      4.033430
  C      -7.017669     -4.507504      5.424698
  C      -8.054647     -3.759178      5.988445
  C      -8.258454     -3.631437      7.447814
  O      -9.235560     -3.097085      7.949331
  C      -7.133157     -4.142061      8.387439
  O      -5.963255     -4.140194      8.147870
  Cl     -7.768467     -4.662381      9.975742
  C      -8.983315     -3.120810      5.140542
  C      -8.842801     -3.231051      3.772216
  C      -7.783909     -3.960512      3.188450
  C      -7.736629     -3.892236      1.714160
  O      -8.516736     -3.340279      0.990731
  F      -6.662433     -4.541648      1.149008
  C      -2.576211     -5.055783      6.622513
  C      -1.817189     -3.882465      6.757129
  C      -1.553785     -3.323133      8.009744
  C      -0.733504     -2.097672      8.167771
  O      -0.251993     -1.729913      9.225867
  C      -0.597563     -1.173329      6.936706
  O      -1.476018     -0.950544      6.157066
  Cl      0.986595     -0.347242      6.870296
  C      -2.028606     -3.955516      9.174879
  C      -2.797756     -5.098435      9.063452
  C      -3.097924     -5.661438      7.805597
  C      -4.053680     -6.773139      7.721010
  O      -4.520036     -7.315917      6.753641
  F      -4.472670     -7.195323      8.968179
  H      -0.342412     -3.210705      2.868355
  H      -0.621304      1.088253      3.108713
  H      -3.080120      0.920317      2.762590
  H      -6.294317     -5.027610      6.048193
  H      -9.794125     -2.539730      5.578193
  H      -9.539354     -2.725000      3.104070
  H      -1.420053     -3.431809      5.848091
  H      -1.802405     -3.520946     10.148065
  H      -3.210899     -5.561832      9.957132
  N      -4.320991     -2.908969      5.099073
  N      -4.573537     -1.948440      5.645619
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.584430503127
  N      -2.858259     -3.718424      2.572781
  C      -2.379153     -4.580044      1.483206
  C      -2.207704     -6.000625      1.994111
  N      -3.360768     -6.368745      2.863148
  C      -4.558864     -6.757821      2.064045
  C      -5.804529     -6.570222      2.912354
  N      -5.684840     -5.284252      3.600128
  Mo     -3.901694     -4.559759      4.040258
  N      -2.809975     -5.560477      5.340978
  C      -2.205004     -6.847114      4.980369
  C      -2.998801     -7.441712      3.833570
  H      -2.217090     -7.547636      5.828354
  H      -1.145037     -6.688730      4.707386
  H      -3.934055     -7.853565      4.231110
  H      -2.445655     -8.247875      3.322168
  H      -6.692773     -6.598346      2.266919
  H      -5.920164     -7.381824      3.652353
  H      -4.613131     -6.084460      1.199110
  H      -4.453088     -7.794712      1.701254
  H      -1.418292     -4.220503      1.082359
  H      -3.100667     -4.540774      0.646986
  H      -1.304926     -6.052624      2.616794
  H      -2.102043     -6.724924      1.168532
  C      -2.324854     -2.427666      2.667343
  C      -0.930715     -2.292103      2.831833
  C      -0.323539     -1.048546      2.992368
  C       1.138813     -0.920023      3.183750
  O       1.749091      0.130603      3.166272
  C       1.939362     -2.215312      3.506654
  O       1.653310     -3.009517      4.365992
  Cl      3.422390     -2.347750      2.537074
  C      -1.105092      0.124401      2.964559
  C      -2.469732      0.020859      2.786829
  C      -3.103519     -1.230314      2.630079
  C      -4.548621     -1.278550      2.397213
  O      -5.299667     -2.217560      2.416331
  F      -5.069579     -0.033016      2.105146
  C      -6.840447     -4.608907      4.033088
  C      -7.021226     -4.512605      5.426007
  C      -8.056622     -3.763631      5.992093
  C      -8.255442     -3.635629      7.455956
  O      -9.237146     -3.121650      7.962435
  C      -7.134336     -4.177527      8.392874
  O      -5.958872     -4.176577      8.160351
  Cl     -7.779173     -4.734396      9.966573
  C      -8.982231     -3.121677      5.143756
  C      -8.837945     -3.226723      3.773528
  C      -7.778935     -3.955731      3.187608
  C      -7.729041     -3.880481      1.712687
  O      -8.505958     -3.322295      0.991356
  F      -6.658582     -4.532365      1.144351
  C      -2.584766     -5.061108      6.633926
  C      -1.820635     -3.890592      6.771556
  C      -1.564919     -3.327211      8.023632
  C      -0.750838     -2.097455      8.176579
  O      -0.274364     -1.717603      9.229791
  C      -0.579983     -1.208620      6.906176
  O      -1.438384     -1.000891      6.100010
  Cl      1.004278     -0.396683      6.829984
  C      -2.053334     -3.950907      9.188515
  C      -2.830217     -5.089093      9.075118
  C      -3.124561     -5.654281      7.816233
  C      -4.097323     -6.746057      7.729211
  O      -4.563728     -7.277305      6.761829
  F      -4.532863     -7.145889      8.976391
  H      -0.337592     -3.205280      2.869831
  H      -0.623309      1.090043      3.100020
  H      -3.083147      0.919123      2.769940
  H      -6.299887     -5.034763      6.049242
  H      -9.792274     -2.539286      5.582036
  H      -9.531512     -2.715837      3.106144
  H      -1.418042     -3.440084      5.863097
  H      -1.834296     -3.511752     10.161860
  H      -3.257463     -5.543319      9.967493
  N      -4.327855     -2.917143      5.099172
  N      -4.542549     -1.962913      5.671691
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.584782108655
  N      -2.868996     -3.714693      2.561091
  C      -2.395072     -4.575234      1.469310
  C      -2.215306     -5.993970      1.982212
  N      -3.362179     -6.364709      2.857821
  C      -4.562953     -6.761574      2.066774
  C      -5.804917     -6.575445      2.920806
  N      -5.685876     -5.285129      3.601579
  Mo     -3.903642     -4.555860      4.034080
  N      -2.802017     -5.549236      5.331109
  C      -2.193025     -6.833604      4.970953
  C      -2.988919     -7.433994      3.828012
  H      -2.200371     -7.532391      5.820532
  H      -1.134163     -6.671824      4.694748
  H      -3.920013     -7.851807      4.230067
  H      -2.432760     -8.236499      3.314582
  H      -6.697110     -6.610114      2.279308
  H      -5.913712     -7.384733      3.665903
  H      -4.623909     -6.093063      1.198316
  H      -4.455116     -7.799601      1.709300
  H      -1.437863     -4.212945      1.060932
  H      -3.123058     -4.539277      0.638307
  H      -1.309095     -6.040635      2.601445
  H      -2.110525     -6.720121      1.158191
  C      -2.330781     -2.429310      2.658051
  C      -0.938011     -2.306610      2.831228
  C      -0.321526     -1.069679      3.008845
  C       1.137306     -0.967659      3.223479
  O       1.769706      0.075101      3.234631
  C       1.887693     -2.272690      3.558914
  O       1.569215     -3.024836      4.434749
  Cl      3.373579     -2.474145      2.586729
  C      -1.092187      0.112330      2.987315
  C      -2.457993      0.020300      2.801126
  C      -3.102143     -1.227555      2.629603
  C      -4.549482     -1.269385      2.394355
  O      -5.305423     -2.207048      2.405170
  F      -5.065104     -0.018120      2.112058
  C      -6.841336     -4.610039      4.033023
  C      -7.021451     -4.513626      5.424837
  C      -8.059662     -3.766975      5.988976
  C      -8.263846     -3.642384      7.450236
  O      -9.243470     -3.121578      7.952613
  C      -7.142243     -4.158857      8.390876
  O      -5.969737     -4.143072      8.158765
  Cl     -7.785203     -4.709456      9.964476
  C      -8.986707     -3.127256      5.140768
  C      -8.842384     -3.232160      3.771636
  C      -7.781306     -3.958165      3.187310
  C      -7.731179     -3.879872      1.712798
  O      -8.510364     -3.322300      0.991781
  F      -6.664520     -4.536489      1.142362
  C      -2.575477     -5.043382      6.619771
  C      -1.825613     -3.860206      6.754393
  C      -1.567840     -3.299138      8.006914
  C      -0.762300     -2.065298      8.165604
  O      -0.288271     -1.687349      9.216903
  C      -0.594720     -1.169585      6.904661
  O      -1.462769     -0.942940      6.114477
  Cl      1.002207     -0.374371      6.823013
  C      -2.036334     -3.937582      9.171314
  C      -2.796760     -5.088613      9.059894
  C      -3.095021     -5.652396      7.803307
  C      -4.045012     -6.772213      7.721000
  O      -4.514763     -7.311200      6.756771
  F      -4.457946     -7.196989      8.968470
  H      -0.352839     -3.225966      2.869052
  H      -0.602991      1.074982      3.137498
  H      -3.064385      0.925111      2.791425
  H      -6.297948     -5.033998      6.048523
  H      -9.798514     -2.547536      5.578675
  H      -9.537060     -2.722989      3.103726
  H      -1.432351     -3.401944      5.845143
  H      -1.812480     -3.502301     10.143347
  H      -3.205989     -5.557333      9.952649
  N      -4.325671     -2.908240      5.092191
  N      -4.564385     -1.945290      5.641035
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.583843683165
  N      -2.863053     -3.717663      2.559705
  C      -2.390144     -4.583586      1.469963
  C      -2.217020     -6.003945      1.985413
  N      -3.365672     -6.369542      2.860551
  C      -4.568083     -6.763788      2.070617
  C      -5.810133     -6.573534      2.923926
  N      -5.688010     -5.282644      3.604790
  Mo     -3.903154     -4.552808      4.034751
  N      -2.805232     -5.550288      5.334333
  C      -2.201838     -6.835667      4.976889
  C      -2.998062     -7.436090      3.835380
  H      -2.211164     -7.532037      5.827571
  H      -1.143218     -6.677318      4.700562
  H      -3.932140     -7.846989      4.237685
  H      -2.445572     -8.243447      3.327729
  H      -6.703713     -6.607932      2.282267
  H      -5.919015     -7.381187      3.672358
  H      -4.625581     -6.094675      1.202843
  H      -4.464342     -7.801172      1.713409
  H      -1.430711     -4.224450      1.064049
  H      -3.116240     -4.546156      0.637211
  H      -1.310659     -6.054256      2.605060
  H      -2.115581     -6.730647      1.161660
  C      -2.323756     -2.427485      2.649373
  C      -0.929169     -2.295398      2.816111
  C      -0.318187     -1.052450      2.980526
  C       1.137825     -0.933023      3.196154
  O       1.768971      0.108762      3.185989
  C       1.899149     -2.231340      3.543755
  O       1.592755     -3.016382      4.378150
  Cl      3.408635     -2.426630      2.592911
  C      -1.095029      0.122300      2.953451
  C      -2.460080      0.021604      2.777112
  C      -3.098009     -1.227907      2.615716
  C      -4.544058     -1.271862      2.380789
  O      -5.297385     -2.207977      2.394258
  F      -5.059471     -0.022546      2.098554
  C      -6.841110     -4.608284      4.035096
  C      -7.020231     -4.512950      5.425511
  C      -8.059279     -3.768503      5.989496
  C      -8.268844     -3.652380      7.445883
  O      -9.231907     -3.082132      7.949816
  C      -7.147813     -4.174536      8.382415
  O      -5.979470     -4.149964      8.157883
  Cl     -7.794247     -4.746585      9.951652
  C      -8.984626     -3.122927      5.143305
  C      -8.840469     -3.226591      3.776372
  C      -7.781972     -3.956233      3.192834
  C      -7.729059     -3.885917      1.720170
  O      -8.500292     -3.325449      0.993723
  F      -6.657020     -4.544294      1.161229
  C      -2.578473     -5.055086      6.625711
  C      -1.820462     -3.885644      6.757747
  C      -1.557364     -3.321974      8.007862
  C      -0.728908     -2.101714      8.162528
  O      -0.268749     -1.723770      9.235591
  C      -0.603317     -1.161948      6.960312
  O      -1.493352     -0.918594      6.202664
  Cl      1.000688     -0.361994      6.896078
  C      -2.036192     -3.947897      9.174287
  C      -2.807263     -5.087012      9.064895
  C      -3.103408     -5.655146      7.807105
  C      -4.058123     -6.765953      7.718066
  O      -4.517415     -7.317703      6.745128
  F      -4.483584     -7.189676      8.963344
  H      -0.339840     -3.210252      2.860588
  H      -0.611706      1.087428      3.096058
  H      -3.071305      0.921885      2.764133
  H      -6.299119     -5.037744      6.047980
  H      -9.796448     -2.544121      5.581252
  H      -9.534108     -2.716698      3.108406
  H      -1.425409     -3.443051      5.848302
  H      -1.810107     -3.511479     10.146631
  H      -3.221960     -5.546257      9.959053
  N      -4.318926     -2.903488      5.099421
  N      -4.557044     -1.939968      5.651751
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.585019229939
  N      -2.864941     -3.715845      2.558844
  C      -2.391382     -4.582162      1.470338
  C      -2.214310     -6.000137      1.988325
  N      -3.362474     -6.366614      2.863731
  C      -4.563319     -6.764754      2.073468
  C      -5.805249     -6.576303      2.926903
  N      -5.685043     -5.284697      3.605320
  Mo     -3.902650     -4.552009      4.033335
  N      -2.801273     -5.543422      5.333957
  C      -2.195873     -6.829530      4.978231
  C      -2.992379     -7.432504      3.838283
  H      -2.204145     -7.524834      5.830091
  H      -1.137038     -6.670733      4.701110
  H      -3.924813     -7.845782      4.241634
  H      -2.438254     -8.238696      3.329135
  H      -6.697901     -6.612011      2.285410
  H      -5.913789     -7.383776      3.674518
  H      -4.623258     -6.097577      1.204125
  H      -4.456349     -7.803171      1.717888
  H      -1.433620     -4.221996      1.061614
  H      -3.118930     -4.548502      0.638421
  H      -1.308483     -6.046494      2.608521
  H      -2.110502     -6.728854      1.166310
  C      -2.327971     -2.426773      2.648013
  C      -0.934229     -2.295586      2.814690
  C      -0.323867     -1.053883      2.980530
  C       1.134158     -0.935792      3.189757
  O       1.755510      0.113886      3.194425
  C       1.905743     -2.236566      3.520254
  O       1.604962     -3.005263      4.388470
  Cl      3.390200     -2.417039      2.541030
  C      -1.100203      0.121605      2.951897
  C      -2.464924      0.021543      2.770424
  C      -3.103079     -1.227957      2.612155
  C      -4.548859     -1.272878      2.379831
  O      -5.300936     -2.210169      2.393273
  F      -5.067353     -0.024082      2.099083
  C      -6.839177     -4.608025      4.035168
  C      -7.019746     -4.510026      5.426438
  C      -8.057618     -3.762458      5.989078
  C      -8.262301     -3.638939      7.449625
  O      -9.236185     -3.105469      7.953788
  C      -7.141813     -4.160241      8.387964
  O      -5.969005     -4.135687      8.160400
  Cl     -7.786538     -4.726859      9.954998
  C      -8.983106     -3.120971      5.139903
  C      -8.837733     -3.226919      3.770944
  C      -7.777941     -3.956384      3.188190
  C      -7.726830     -3.884539      1.713456
  O      -8.500252     -3.323386      0.989594
  F      -6.661030     -4.546928      1.147944
  C      -2.582344     -5.046924      6.628580
  C      -1.824241     -3.873401      6.772522
  C      -1.564733     -3.322269      8.029121
  C      -0.742873     -2.098595      8.193955
  O      -0.275373     -1.726696      9.256278
  C      -0.582885     -1.182168      6.957307
  O      -1.460259     -0.937906      6.182622
  Cl      1.024427     -0.397188      6.882772
  C      -2.045360     -3.960706      9.189659
  C      -2.815686     -5.102788      9.069124
  C      -3.110936     -5.658597      7.806969
  C      -4.066262     -6.771185      7.713274
  O      -4.532551     -7.304101      6.742341
  F      -4.488733     -7.200666      8.956348
  H      -0.344470     -3.210668      2.857699
  H      -0.615760      1.086364      3.093067
  H      -3.075505      0.921852      2.755197
  H      -6.297740     -5.031594      6.051482
  H      -9.794536     -2.540057      5.576805
  H      -9.531259     -2.717717      3.101780
  H      -1.424250     -3.417023      5.866538
  H      -1.821832     -3.532645     10.165745
  H      -3.232740     -5.572292      9.958585
  N      -4.324949     -2.901622      5.092358
  N      -4.567438     -1.939985      5.640884
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.584809509693
  N      -2.873438     -3.712029      2.565217
  C      -2.399938     -4.570957      1.471038
  C      -2.216047     -5.990943      1.980693
  N      -3.361160     -6.366170      2.858400
  C      -4.562482     -6.764264      2.066969
  C      -5.805501     -6.579485      2.921012
  N      -5.688109     -5.290371      3.605525
  Mo     -3.907509     -4.556926      4.039691
  N      -2.798841     -5.548575      5.333105
  C      -2.188211     -6.833592      4.971045
  C      -2.983986     -7.435665      3.828286
  H      -2.191887     -7.533264      5.820720
  H      -1.129908     -6.670150      4.692773
  H      -3.913605     -7.855451      4.231461
  H      -2.426682     -8.237083      3.314262
  H      -6.697551     -6.613190      2.279855
  H      -5.913451     -7.389764      3.664581
  H      -4.623698     -6.094588      1.199646
  H      -4.453669     -7.801800      1.708039
  H      -1.444446     -4.206347      1.061054
  H      -3.129867     -4.534885      0.642455
  H      -1.308462     -6.037244      2.597489
  H      -2.111031     -6.714516      1.154851
  C      -2.332199     -2.427096      2.665569
  C      -0.938839     -2.307369      2.838232
  C      -0.319604     -1.071919      3.019434
  C       1.138415     -0.974456      3.235921
  O       1.784640      0.051573      3.233428
  C       1.895245     -2.292687      3.546829
  O       1.587406     -3.063168      4.406366
  Cl      3.358843     -2.492119      2.556993
  C      -1.087519      0.111860      3.003379
  C      -2.453894      0.023123      2.820392
  C      -3.100914     -1.222617      2.643750
  C      -4.548375     -1.259798      2.408298
  O      -5.304533     -2.197693      2.401011
  F      -5.063464     -0.004038      2.147969
  C      -6.844662     -4.614686      4.035350
  C      -7.032321     -4.522593      5.427101
  C      -8.070902     -3.773420      5.988216
  C      -8.283115     -3.655005      7.449082
  O      -9.257217     -3.116623      7.950386
  C      -7.169375     -4.193993      8.392694
  O      -5.992480     -4.162301      8.181109
  Cl     -7.834026     -4.796473      9.942972
  C      -8.989468     -3.124907      5.137557
  C      -8.837655     -3.225635      3.768892
  C      -7.777445     -3.955893      3.187908
  C      -7.716814     -3.874520      1.714766
  O      -8.481103     -3.302054      0.990684
  F      -6.652829     -4.540878      1.151996
  C      -2.566436     -5.041561      6.619246
  C      -1.816550     -3.861277      6.748222
  C      -1.562540     -3.289689      7.997414
  C      -0.767285     -2.049387      8.148091
  O      -0.304381     -1.653991      9.201216
  C      -0.594947     -1.167974      6.879528
  O      -1.456763     -0.945995      6.084144
  Cl      1.002827     -0.389854      6.787611
  C      -2.031053     -3.919217      9.165151
  C      -2.790144     -5.068358      9.059321
  C      -3.087102     -5.639624      7.805074
  C      -4.039697     -6.750829      7.726215
  O      -4.504231     -7.298493      6.760923
  F      -4.456283     -7.158094      8.977488
  H      -0.355536     -3.227999      2.872585
  H      -0.596319      1.072751      3.156547
  H      -3.058438      0.929362      2.815607
  H      -6.316289     -5.049345      6.052316
  H      -9.801390     -2.542985      5.572982
  H      -9.525630     -2.710537      3.098891
  H      -1.423629     -3.410343      5.837458
  H      -1.812048     -3.473740     10.135837
  H      -3.202448     -5.526953      9.954519
  N      -4.332952     -2.915138      5.099950
  N      -4.571434     -1.952847      5.651061
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.585119643512
  N      -2.871464     -3.711670      2.560935
  C      -2.397061     -4.576351      1.472175
  C      -2.214453     -5.993439      1.988616
  N      -3.359400     -6.364344      2.865981
  C      -4.560268     -6.764609      2.077701
  C      -5.801395     -6.578933      2.932744
  N      -5.683228     -5.287216      3.609858
  Mo     -3.902284     -4.551673      4.038091
  N      -2.795270     -5.538572      5.336487
  C      -2.185290     -6.822522      4.977796
  C      -2.983227     -7.428551      3.839744
  H      -2.187378     -7.518953      5.829597
  H      -1.127845     -6.659005      4.697138
  H      -3.913217     -7.844751      4.245720
  H      -2.427516     -8.233191      3.329391
  H      -6.694801     -6.616744      2.293615
  H      -5.906359     -7.385279      3.681100
  H      -4.622564     -6.096670      1.209081
  H      -4.451512     -7.802761      1.721215
  H      -1.441212     -4.213311      1.062025
  H      -3.126262     -4.544357      0.642604
  H      -1.307456     -6.037405      2.606433
  H      -2.109477     -6.720553      1.165783
  C      -2.332471     -2.424474      2.650265
  C      -0.938164     -2.299601      2.813677
  C      -0.321176     -1.061163      2.977977
  C       1.139213     -0.952648      3.180957
  O       1.766983      0.091253      3.191887
  C       1.901029     -2.251692      3.500434
  O       1.616330     -3.026964      4.363499
  Cl      3.372612     -2.439373      2.497841
  C      -1.092800      0.118502      2.954148
  C      -2.459005      0.024410      2.775602
  C      -3.103127     -1.222854      2.617261
  C      -4.549760     -1.262172      2.385526
  O      -5.304061     -2.198997      2.384570
  F      -5.065251     -0.007923      2.119840
  C      -6.838919     -4.611952      4.039060
  C      -7.025084     -4.517353      5.430197
  C      -8.063946     -3.768975      5.990520
  C      -8.272297     -3.646711      7.450460
  O      -9.241430     -3.100704      7.954734
  C      -7.159281     -4.188158      8.390001
  O      -5.983985     -4.147509      8.178416
  Cl     -7.819590     -4.803984      9.934212
  C      -8.984369     -3.122819      5.140092
  C      -8.833794     -3.225427      3.771845
  C      -7.773617     -3.955892      3.191374
  C      -7.716287     -3.879590      1.717475
  O      -8.483017     -3.310873      0.992229
  F      -6.655041     -4.550820      1.153980
  C      -2.580352     -5.041233      6.630624
  C      -1.827608     -3.863522      6.777069
  C      -1.573779     -3.311044      8.034819
  C      -0.762193     -2.082180      8.202939
  O      -0.304994     -1.700650      9.262475
  C      -0.572960     -1.189196      6.943373
  O      -1.433165     -0.946174      6.149626
  Cl      1.035390     -0.427361      6.868251
  C      -2.055222     -3.950530      9.193355
  C      -2.821529     -5.094600      9.070181
  C      -3.112189     -5.651245      7.807205
  C      -4.067800     -6.760102      7.711165
  O      -4.532033     -7.291763      6.738660
  F      -4.491463     -7.189139      8.953552
  H      -0.352131     -3.217754      2.853859
  H      -0.603568      1.081068      3.095186
  H      -3.066040      0.927811      2.763457
  H      -6.307131     -5.041984      6.056214
  H      -9.795870     -2.540871      5.575587
  H      -9.522775     -2.712285      3.101315
  H      -1.430159     -3.403037      5.872111
  H      -1.837502     -3.519728     10.170093
  H      -3.241515     -5.562643      9.958205
  N      -4.327074     -2.903475      5.093759
  N      -4.551476     -1.937803      5.646860
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.583687106600
  N      -2.876495     -3.719160      2.550247
  C      -2.411207     -4.585963      1.457662
  C      -2.223893     -6.002685      1.978945
  N      -3.366688     -6.371721      2.862094
  C      -4.568381     -6.780074      2.076424
  C      -5.810234     -6.588090      2.930206
  N      -5.690162     -5.293702      3.604540
  Mo     -3.910193     -4.554551      4.026759
  N      -2.796477     -5.535076      5.324813
  C      -2.192840     -6.823470      4.976443
  C      -2.988627     -7.433481      3.839537
  H      -2.200833     -7.512188      5.831948
  H      -1.134720     -6.667422      4.698628
  H      -3.917841     -7.850597      4.245828
  H      -2.431584     -8.237807      3.331228
  H      -6.703625     -6.625744      2.289095
  H      -5.918116     -7.393724      3.680082
  H      -4.631145     -6.120816      1.201878
  H      -4.458960     -7.820810      1.729323
  H      -1.459311     -4.223414      1.037105
  H      -3.147894     -4.557538      0.632884
  H      -1.314615     -6.042453      2.595263
  H      -2.120857     -6.734238      1.158945
  C      -2.327320     -2.434849      2.654942
  C      -0.931653     -2.313653      2.822318
  C      -0.315462     -1.076636      3.012978
  C       1.146048     -0.971921      3.214363
  O       1.759437      0.090267      3.271655
  C       1.927360     -2.292517      3.503466
  O       1.642379     -3.041968      4.406571
  Cl      3.359216     -2.481123      2.458596
  C      -1.087308      0.105714      3.014593
  C      -2.452335      0.016743      2.835583
  C      -3.096456     -1.228362      2.643444
  C      -4.542021     -1.262029      2.399041
  O      -5.296384     -2.199004      2.375138
  F      -5.059255     -0.003612      2.162176
  C      -6.842319     -4.613309      4.034087
  C      -7.027888     -4.520642      5.424291
  C      -8.064394     -3.770595      5.984997
  C      -8.272899     -3.656069      7.445416
  O      -9.246159     -3.134139      7.950542
  C      -7.161669     -4.190858      8.382677
  O      -5.987229     -4.133681      8.174899
  Cl     -7.819657     -4.822363      9.916153
  C      -8.982447     -3.120382      5.134962
  C      -8.830569     -3.219782      3.765667
  C      -7.772453     -3.952675      3.185111
  C      -7.713627     -3.878042      1.710320
  O      -8.468415     -3.294176      0.986813
  F      -6.662068     -4.564779      1.148777
  C      -2.575090     -5.030167      6.613635
  C      -1.821924     -3.855306      6.744373
  C      -1.564541     -3.288590      7.993024
  C      -0.741092     -2.064895      8.144271
  O      -0.300180     -1.675620      9.222915
  C      -0.603188     -1.128417      6.949561
  O      -1.505510     -0.839197      6.216762
  Cl      1.044071     -0.396437      6.854759
  C      -2.036605     -3.918118      9.161037
  C      -2.800558     -5.064129      9.054256
  C      -3.097715     -5.633372      7.798414
  C      -4.048631     -6.752271      7.715124
  O      -4.524167     -7.289728      6.749060
  F      -4.458740     -7.185353      8.961835
  H      -0.345885     -3.232411      2.844881
  H      -0.598253      1.066163      3.172829
  H      -3.057835      0.921952      2.838315
  H      -6.309184     -5.046120      6.050885
  H      -9.793278     -2.538246      5.570904
  H      -9.518588     -2.704576      3.095663
  H      -1.418857     -3.413891      5.835358
  H      -1.809036     -3.482062     10.131534
  H      -3.209950     -5.528033      9.949136
  N      -4.338045     -2.901248      5.081683
  N      -4.591362     -1.945523      5.632180
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.585338908126
  N      -2.875536     -3.711972      2.554910
  C      -2.405462     -4.578729      1.465073
  C      -2.217704     -5.994597      1.984913
  N      -3.360322     -6.365659      2.866275
  C      -4.561619     -6.772541      2.080799
  C      -5.802467     -6.585050      2.936404
  N      -5.684689     -5.291057      3.610378
  Mo     -3.905355     -4.550053      4.033665
  N      -2.791006     -5.529954      5.331978
  C      -2.182676     -6.815955      4.978251
  C      -2.980112     -7.426754      3.842546
  H      -2.185149     -7.508085      5.832760
  H      -1.125336     -6.654812      4.697199
  H      -3.908446     -7.844663      4.250359
  H      -2.422816     -8.230920      3.333353
  H      -6.696535     -6.624939      2.297585
  H      -5.906419     -7.390166      3.686703
  H      -4.626045     -6.109589      1.208722
  H      -4.451097     -7.812254      1.729690
  H      -1.452837     -4.214859      1.047997
  H      -3.139699     -4.550803      0.639143
  H      -1.309098     -6.034428      2.601174
  H      -2.112931     -6.724322      1.163935
  C      -2.331823     -2.426254      2.649157
  C      -0.937535     -2.303508      2.816612
  C      -0.320146     -1.066376      2.990429
  C       1.137358     -0.961400      3.202230
  O       1.770730      0.078418      3.225641
  C       1.902430     -2.275941      3.493954
  O       1.623282     -3.046014      4.366366
  Cl      3.345134     -2.473276      2.457790
  C      -1.089173      0.113986      2.970596
  C      -2.454709      0.022663      2.790036
  C      -3.100446     -1.222516      2.621998
  C      -4.546497     -1.258031      2.386388
  O      -5.300239     -2.194517      2.370493
  F      -5.063280     -0.000353      2.142188
  C      -6.839393     -4.613119      4.038813
  C      -7.027987     -4.520732      5.429534
  C      -8.065946     -3.770639      5.988631
  C      -8.276387     -3.653057      7.448998
  O      -9.244850     -3.110894      7.954083
  C      -7.166259     -4.192622      8.388052
  O      -5.989750     -4.131938      8.185704
  Cl     -7.831358     -4.836500      9.915703
  C      -8.982656     -3.120293      5.137496
  C      -8.829049     -3.220155      3.768785
  C      -7.769635     -3.952400      3.189355
  C      -7.709638     -3.874405      1.714913
  O      -8.468168     -3.294494      0.990466
  F      -6.656838     -4.558166      1.151293
  C      -2.577937     -5.031557      6.626147
  C      -1.828690     -3.851412      6.771325
  C      -1.575175     -3.298082      8.028073
  C      -0.764970     -2.067506      8.193553
  O      -0.320182     -1.677181      9.259563
  C      -0.581929     -1.167944      6.948701
  O      -1.455841     -0.899497      6.179031
  Cl      1.052120     -0.440867      6.852494
  C      -2.050198     -3.941840      9.187658
  C      -2.811933     -5.090085      9.066066
  C      -3.105370     -5.645983      7.803946
  C      -4.056076     -6.762983      7.709412
  O      -4.526385     -7.291320      6.738602
  F      -4.469399     -7.201555      8.952050
  H      -0.352629     -3.222036      2.854524
  H      -0.598955      1.074988      3.117700
  H      -3.059812      0.926617      2.780939
  H      -6.311467     -5.047158      6.056888
  H      -9.793849     -2.537508      5.572466
  H      -9.515500     -2.704206      3.097671
  H      -1.430782     -3.390864      5.865929
  H      -1.829445     -3.512658     10.163697
  H      -3.225704     -5.563019      9.954943
  N      -4.334317     -2.900002      5.086584
  N      -4.573775     -1.936407      5.634369
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.585267150898
  N      -2.882094     -3.707455      2.557869
  C      -2.410486     -4.571744      1.467476
  C      -2.215430     -5.987020      1.985700
  N      -3.354835     -6.363513      2.868596
  C      -4.555974     -6.771437      2.084061
  C      -5.796525     -6.587500      2.940845
  N      -5.681174     -5.293651      3.614514
  Mo     -3.903444     -4.551410      4.039917
  N      -2.784936     -5.528288      5.335412
  C      -2.172674     -6.812361      4.979125
  C      -2.969895     -7.424333      3.843144
  H      -2.171197     -7.506395      5.833009
  H      -1.116075     -6.647079      4.696683
  H      -3.896616     -7.845296      4.251733
  H      -2.410754     -8.226511      3.332570
  H      -6.691390     -6.629321      2.303719
  H      -5.897103     -7.392423      3.691323
  H      -4.622337     -6.106877      1.213249
  H      -4.443733     -7.810432      1.731133
  H      -1.459913     -4.203845      1.049102
  H      -3.146440     -4.545901      0.643691
  H      -1.305348     -6.023738      2.599850
  H      -2.108869     -6.715073      1.163856
  C      -2.336586     -2.423668      2.652117
  C      -0.940606     -2.308185      2.809280
  C      -0.315407     -1.074654      2.980459
  C       1.149271     -0.981105      3.170800
  O       1.778927      0.063871      3.214549
  C       1.908538     -2.290949      3.457090
  O       1.643097     -3.056116      4.337978
  Cl      3.334501     -2.489908      2.399586
  C      -1.081833      0.111153      2.976331
  C      -2.449869      0.026424      2.804140
  C      -3.101279     -1.216834      2.632343
  C      -4.548569     -1.246680      2.397762
  O      -5.304944     -2.182299      2.366519
  F      -5.061598      0.016165      2.167942
  C      -6.837697     -4.618462      4.043360
  C      -7.030958     -4.531426      5.433681
  C      -8.071589     -3.783412      5.991781
  C      -8.287052     -3.672021      7.451144
  O      -9.250841     -3.118909      7.956057
  C      -7.183130     -4.228205      8.391462
  O      -6.005666     -4.150810      8.204689
  Cl     -7.860695     -4.919542      9.896092
  C      -8.984553     -3.128540      5.140632
  C      -8.826082     -3.222938      3.772699
  C      -7.765523     -3.954293      3.194633
  C      -7.700504     -3.872169      1.721165
  O      -8.452796     -3.284242      0.996215
  F      -6.650461     -4.561459      1.159569
  C      -2.575029     -5.026913      6.627930
  C      -1.822996     -3.852500      6.775293
  C      -1.577879     -3.294557      8.032736
  C      -0.771332     -2.064063      8.199614
  O      -0.333356     -1.668885      9.262478
  C      -0.565285     -1.180884      6.940839
  O      -1.423346     -0.914045      6.152776
  Cl      1.060774     -0.468892      6.859738
  C      -2.066439     -3.926413      9.191243
  C      -2.833353     -5.065793      9.067245
  C      -3.115458     -5.627670      7.803472
  C      -4.074198     -6.727318      7.703522
  O      -4.532808     -7.262427      6.726129
  F      -4.510662     -7.142464      8.946694
  H      -0.359188     -3.230496      2.837446
  H      -0.586728      1.070393      3.124429
  H      -3.052324      0.934398      2.804145
  H      -6.317067     -5.060882      6.060393
  H      -9.797017     -2.547056      5.575042
  H      -9.509441     -2.703664      3.101120
  H      -1.419768     -3.398324      5.871882
  H      -1.855707     -3.490492     10.168352
  H      -3.260852     -5.526257      9.954848
  N      -4.332193     -2.902798      5.090061
  N      -4.561589     -1.935944      5.637770
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.585577969228
  N      -2.880702     -3.707517      2.555782
  C      -2.409471     -4.575610      1.467624
  C      -2.217212     -5.990004      1.989112
  N      -3.357519     -6.363094      2.871947
  C      -4.558070     -6.774109      2.088254
  C      -5.798711     -6.588963      2.944483
  N      -5.683804     -5.293512      3.615654
  Mo     -3.906682     -4.546417      4.036909
  N      -2.787061     -5.518740      5.336191
  C      -2.175076     -6.803559      4.983176
  C      -2.973040     -7.419957      3.850648
  H      -2.172003     -7.494488      5.839249
  H      -1.118932     -6.638813      4.698716
  H      -3.899729     -7.838733      4.261275
  H      -2.414386     -8.224432      3.343385
  H      -6.693628     -6.632720      2.307326
  H      -5.898517     -7.392280      3.697064
  H      -4.624529     -6.111684      1.216007
  H      -4.445076     -7.813781      1.737887
  H      -1.458372     -4.210087      1.049255
  H      -3.144750     -4.550820      0.643187
  H      -1.307784     -6.026707      2.604004
  H      -2.111165     -6.719994      1.168758
  C      -2.334024     -2.423190      2.647758
  C      -0.938373     -2.305952      2.808509
  C      -0.314757     -1.071202      2.978361
  C       1.147109     -0.973049      3.175461
  O       1.779726      0.067402      3.211787
  C       1.913409     -2.286822      3.447966
  O       1.658629     -3.061236      4.323275
  Cl      3.330025     -2.481348      2.375306
  C      -1.080611      0.112821      2.966856
  C      -2.447526      0.026611      2.790826
  C      -3.098400     -1.216529      2.622894
  C      -4.544893     -1.246291      2.386247
  O      -5.299696     -2.182033      2.350144
  F      -5.059665      0.016778      2.162991
  C      -6.839937     -4.616777      4.042857
  C      -7.035086     -4.529756      5.433088
  C      -8.074799     -3.780513      5.990160
  C      -8.288929     -3.669412      7.450103
  O      -9.250296     -3.117004      7.957814
  C      -7.185840     -4.227879      8.388236
  O      -6.007972     -4.136178      8.208868
  Cl     -7.864706     -4.942554      9.880020
  C      -8.986069     -3.123989      5.138124
  C      -8.825594     -3.217806      3.769888
  C      -7.765196     -3.950469      3.192580
  C      -7.698279     -3.868078      1.719060
  O      -8.447751     -3.278332      0.993151
  F      -6.651691     -4.562995      1.158410
  C      -2.581460     -5.020990      6.631023
  C      -1.834205     -3.841357      6.781039
  C      -1.583829     -3.291218      8.039726
  C      -0.775609     -2.061249      8.209833
  O      -0.344601     -1.663997      9.277093
  C      -0.563442     -1.176678      6.954851
  O      -1.423127     -0.894708      6.173222
  Cl      1.078749     -0.488366      6.864652
  C      -2.064004     -3.934694      9.196490
  C      -2.825863     -5.080635      9.070008
  C      -3.113804     -5.635290      7.805597
  C      -4.065789     -6.747842      7.705412
  O      -4.534849     -7.273096      6.730653
  F      -4.482101     -7.188920      8.946185
  H      -0.356436     -3.227145      2.842200
  H      -0.586173      1.072265      3.113509
  H      -3.049841      0.933445      2.786078
  H      -6.322706     -5.060481      6.061244
  H      -9.798066     -2.541352      5.571891
  H      -9.507149     -2.697159      3.097478
  H      -1.436915     -3.378302      5.877708
  H      -1.847651     -3.506081     10.174094
  H      -3.244146     -5.552595      9.956565
  N      -4.340928     -2.896344      5.085316
  N      -4.573028     -1.930171      5.633347
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.585766489724
  N      -2.882236     -3.706655      2.551371
  C      -2.413842     -4.577248      1.463549
  C      -2.218392     -5.990145      1.987963
  N      -3.356505     -6.362791      2.874263
  C      -4.557493     -6.778894      2.093490
  C      -5.797319     -6.593913      2.951229
  N      -5.682946     -5.297110      3.619355
  Mo     -3.907260     -4.543182      4.034162
  N      -2.781296     -5.506944      5.334944
  C      -2.169226     -6.792767      4.985081
  C      -2.968231     -7.415122      3.856480
  H      -2.163025     -7.480097      5.843818
  H      -1.114009     -6.628100      4.697706
  H      -3.893310     -7.833976      4.270412
  H      -2.408891     -8.220589      3.351395
  H      -6.693196     -6.639996      2.315724
  H      -5.894584     -7.395688      3.705622
  H      -4.626613     -6.118955      1.219590
  H      -4.442709     -7.819331      1.745672
  H      -1.464816     -4.211667      1.040479
  H      -3.152402     -4.555549      0.641878
  H      -1.307569     -6.024073      2.600823
  H      -2.113041     -6.721843      1.169011
  C      -2.332327     -2.423288      2.642980
  C      -0.936671     -2.308190      2.805313
  C      -0.311497     -1.074681      2.976195
  C       1.147595     -0.978922      3.178732
  O       1.785387      0.057398      3.226151
  C       1.913018     -2.299483      3.423843
  O       1.677774     -3.073897      4.304240
  Cl      3.298861     -2.499764      2.309443
  C      -1.073852      0.109775      2.962888
  C      -2.440466      0.026095      2.786103
  C      -3.093961     -1.214974      2.618224
  C      -4.539798     -1.240773      2.379853
  O      -5.293193     -2.175667      2.325536
  F      -5.055921      0.025581      2.182019
  C      -6.838402     -4.619014      4.046793
  C      -7.037261     -4.536171      5.436687
  C      -8.075562     -3.784689      5.992821
  C      -8.289979     -3.678185      7.453148
  O      -9.244400     -3.117265      7.965227
  C      -7.192363     -4.248452      8.387593
  O      -6.013953     -4.125711      8.227926
  Cl     -7.878532     -5.023426      9.843222
  C      -8.981345     -3.120948      5.141020
  C      -8.817156     -3.210450      3.772561
  C      -7.758616     -3.946048      3.195775
  C      -7.690225     -3.862401      1.721479
  O      -8.430270     -3.259247      0.996884
  F      -6.655116     -4.573303      1.159072
  C      -2.583281     -5.011164      6.631982
  C      -1.842737     -3.826640      6.787534
  C      -1.595709     -3.279977      8.048687
  C      -0.793356     -2.046279      8.222463
  O      -0.377975     -1.638763      9.293261
  C      -0.566421     -1.169406      6.968389
  O      -1.430390     -0.856194      6.205326
  Cl      1.104631     -0.538002      6.852226
  C      -2.071999     -3.932315      9.202742
  C      -2.829359     -5.081718      9.070912
  C      -3.116209     -5.631292      7.804021
  C      -4.066823     -6.744718      7.698929
  O      -4.539198     -7.261952      6.722296
  F      -4.478965     -7.193478      8.938049
  H      -0.356225     -3.229765      2.841499
  H      -0.577497      1.067708      3.109651
  H      -3.040462      0.933370      2.780140
  H      -6.327987     -5.070925      6.065720
  H      -9.791988     -2.536439      5.574816
  H      -9.494750     -2.685037      3.099806
  H      -1.447907     -3.356362      5.885986
  H      -1.857266     -3.506828     10.182372
  H      -3.246288     -5.559417      9.955524
  N      -4.347017     -2.891990      5.078428
  N      -4.582066     -1.926446      5.625344
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586025796238
  N      -2.881253     -3.703603      2.551037
  C      -2.414067     -4.577898      1.464628
  C      -2.220128     -5.990372      1.991906
  N      -3.358836     -6.360496      2.878469
  C      -4.557531     -6.783253      2.098099
  C      -5.798792     -6.601278      2.954582
  N      -5.688669     -5.303870      3.623206
  Mo     -3.916266     -4.534726      4.030574
  N      -2.783991     -5.485109      5.337414
  C      -2.171808     -6.772854      4.993395
  C      -2.969954     -7.404594      3.869206
  H      -2.162096     -7.454842      5.855808
  H      -1.117626     -6.608083      4.703359
  H      -3.894850     -7.820667      4.285869
  H      -2.409587     -8.213754      3.371370
  H      -6.694293     -6.650405      2.318815
  H      -5.892950     -7.402673      3.709853
  H      -4.627779     -6.124618      1.223546
  H      -4.438634     -7.823694      1.752018
  H      -1.464868     -4.214345      1.041143
  H      -3.153012     -4.556926      0.643449
  H      -1.309291     -6.024121      2.604643
  H      -2.115084     -6.723487      1.173893
  C      -2.325134     -2.422570      2.642562
  C      -0.928728     -2.314326      2.804422
  C      -0.297950     -1.084163      2.978288
  C       1.161910     -0.997895      3.175434
  O       1.805954      0.033100      3.236798
  C       1.926110     -2.325509      3.384952
  O       1.723900     -3.106201      4.267325
  Cl      3.263273     -2.529841      2.209108
  C      -1.054533      0.103810      2.972720
  C      -2.421703      0.026978      2.798290
  C      -3.080744     -1.210237      2.622557
  C      -4.525470     -1.229207      2.374969
  O      -5.275568     -2.163274      2.280448
  F      -5.044297      0.041764      2.220938
  C      -6.845421     -4.626254      4.049955
  C      -7.053897     -4.554908      5.439550
  C      -8.091296     -3.802629      5.995154
  C      -8.306416     -3.709407      7.456302
  O      -9.248446     -3.141680      7.979401
  C      -7.216241     -4.301959      8.382712
  O      -6.040051     -4.117158      8.268969
  Cl     -7.912540     -5.201384      9.760320
  C      -8.987908     -3.124987      5.144594
  C      -8.814205     -3.202140      3.776020
  C      -7.756047     -3.938916      3.199142
  C      -7.679752     -3.844109      1.725858
  O      -8.406404     -3.223745      1.002768
  F      -6.659211     -4.573722      1.162002
  C      -2.590124     -4.987370      6.633632
  C      -1.857303     -3.797908      6.787697
  C      -1.608474     -3.252104      8.048190
  C      -0.811692     -2.015606      8.220156
  O      -0.422290     -1.589796      9.295128
  C      -0.555972     -1.152525      6.965026
  O      -1.408397     -0.800075      6.204463
  Cl      1.141534     -0.602032      6.838550
  C      -2.073999     -3.911544      9.202978
  C      -2.823866     -5.066257      9.072600
  C      -3.115985     -5.613320      7.806654
  C      -4.062762     -6.734131      7.703829
  O      -4.552111     -7.239253      6.730271
  F      -4.449514     -7.206448      8.941931
  H      -0.351982     -3.238319      2.837384
  H      -0.553627      1.058625      3.121823
  H      -3.017250      0.936818      2.795645
  H      -6.351558     -5.099564      6.069193
  H      -9.797666     -2.539430      5.578844
  H      -9.483676     -2.666365      3.103225
  H      -1.469066     -3.323454      5.885076
  H      -1.855370     -3.488298     10.181740
  H      -3.231795     -5.550085      9.958267
  N      -4.373319     -2.886930      5.071379
  N      -4.615943     -1.923151      5.620325
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586231786688
  N      -2.886443     -3.700050      2.547471
  C      -2.422361     -4.576059      1.461655
  C      -2.220497     -5.986210      1.993147
  N      -3.355003     -6.357385      2.884667
  C      -4.553397     -6.788068      2.108536
  C      -5.794251     -6.607827      2.965956
  N      -5.686468     -5.307952      3.628813
  Mo     -3.917284     -4.530464      4.029430
  N      -2.778392     -5.467780      5.339197
  C      -2.162533     -6.754635      4.999299
  C      -2.959888     -7.394844      3.879583
  H      -2.148053     -7.432924      5.864799
  H      -1.109469     -6.586990      4.706262
  H      -3.882556     -7.812996      4.299685
  H      -2.396504     -8.204018      3.385088
  H      -6.690794     -6.661566      2.331581
  H      -5.884680     -7.407029      3.724126
  H      -4.627740     -6.133020      1.231408
  H      -4.430978     -7.829252      1.766272
  H      -1.476443     -4.210287      1.031459
  H      -3.166452     -4.560277      0.644612
  H      -1.306772     -6.014546      2.602651
  H      -2.115874     -6.721693      1.177314
  C      -2.324107     -2.421986      2.640476
  C      -0.926510     -2.320932      2.797343
  C      -0.289344     -1.094295      2.973781
  C       1.173158     -1.019141      3.159621
  O       1.823497      0.006860      3.242521
  C       1.936280     -2.356209      3.322218
  O       1.770199     -3.136705      4.212304
  Cl      3.213620     -2.560732      2.084438
  C      -1.041367      0.097651      2.981325
  C      -2.409490      0.027712      2.810597
  C      -3.074004     -1.205769      2.626667
  C      -4.517986     -1.215977      2.372724
  O      -5.267015     -2.146262      2.240802
  F      -5.035716      0.060774      2.258800
  C      -6.842595     -4.630871      4.057051
  C      -7.057404     -4.569071      5.444998
  C      -8.094313     -3.815322      5.999145
  C      -8.312110     -3.734603      7.459098
  O      -9.241298     -3.150617      7.989317
  C      -7.232494     -4.349529      8.378630
  O      -6.062867     -4.112799      8.309504
  Cl     -7.933097     -5.356220      9.675215
  C      -8.981597     -3.124935      5.150440
  C      -8.801300     -3.193216      3.782359
  C      -7.745411     -3.933284      3.206868
  C      -7.663690     -3.835763      1.733432
  O      -8.374860     -3.196581      1.011717
  F      -6.659202     -4.587788      1.170995
  C      -2.595896     -4.969188      6.636160
  C      -1.871335     -3.776133      6.796256
  C      -1.629197     -3.232617      8.059314
  C      -0.842740     -1.990690      8.234342
  O      -0.477147     -1.547774      9.310521
  C      -0.555233     -1.146880      6.975823
  O      -1.395368     -0.756475      6.220646
  Cl      1.164039     -0.679996      6.837214
  C      -2.093561     -3.897036      9.211579
  C      -2.837605     -5.053885      9.075446
  C      -3.124893     -5.598032      7.806538
  C      -4.072219     -6.715110      7.697225
  O      -4.565798     -7.211676      6.719641
  F      -4.457758     -7.196344      8.933090
  H      -0.353229     -3.247861      2.823285
  H      -0.535907      1.050014      3.134799
  H      -3.001539      0.940775      2.815415
  H      -6.359941     -5.120641      6.074343
  H      -9.790038     -2.537907      5.585116
  H      -9.464282     -2.649432      3.109545
  H      -1.483629     -3.297186      5.895859
  H      -1.879271     -3.475188     10.192409
  H      -3.246158     -5.540724      9.959184
  N      -4.380869     -2.879135      5.059973
  N      -4.630952     -1.914157      5.602726
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586352003281
  N      -2.885872     -3.695949      2.549916
  C      -2.420241     -4.572715      1.465002
  C      -2.218312     -5.983536      1.996900
  N      -3.353331     -6.355323      2.887901
  C      -4.550285     -6.787537      2.110224
  C      -5.793084     -6.609161      2.965539
  N      -5.688774     -5.308729      3.629094
  Mo     -3.920475     -4.527056      4.031366
  N      -2.783663     -5.459561      5.346519
  C      -2.164951     -6.746670      5.007763
  C      -2.959068     -7.389759      3.886929
  H      -2.149239     -7.425414      5.873834
  H      -1.111654     -6.576835      4.715446
  H      -3.882568     -7.807573      4.305900
  H      -2.393479     -8.200506      3.396825
  H      -6.687905     -6.663967      2.329295
  H      -5.883804     -7.408638      3.723382
  H      -4.624552     -6.131655      1.233460
  H      -4.426163     -7.828520      1.766910
  H      -1.473396     -4.207135      1.036533
  H      -3.163314     -4.556478      0.647318
  H      -1.304274     -6.012133      2.605895
  H      -2.113246     -6.718498      1.180715
  C      -2.316775     -2.421319      2.644678
  C      -0.917883     -2.329523      2.796624
  C      -0.272335     -1.107735      2.974914
  C       1.192971     -1.044814      3.144749
  O       1.848588     -0.021995      3.244474
  C       1.946818     -2.381792      3.280398
  O       1.814124     -3.163609      4.173860
  Cl      3.171919     -2.591814      1.984958
  C      -1.018103      0.088878      2.997155
  C      -2.388016      0.027548      2.833265
  C      -3.059517     -1.200844      2.638893
  C      -4.502849     -1.201111      2.375287
  O      -5.250930     -2.126112      2.203529
  F      -5.017898      0.080919      2.298575
  C      -6.847515     -4.634801      4.059546
  C      -7.070393     -4.586098      5.447623
  C      -8.107351     -3.834261      6.004554
  C      -8.323001     -3.770036      7.466923
  O      -9.241815     -3.185021      8.011566
  C      -7.249570     -4.416792      8.375543
  O      -6.087573     -4.130904      8.362343
  Cl     -7.950972     -5.545383      9.572334
  C      -8.986961     -3.130279      5.159264
  C      -8.799849     -3.185986      3.790568
  C      -7.744533     -3.925785      3.212266
  C      -7.660678     -3.820264      1.738703
  O      -8.362985     -3.166533      1.020921
  F      -6.668153     -4.584719      1.171487
  C      -2.600530     -4.954665      6.640417
  C      -1.883475     -3.757141      6.795478
  C      -1.645857     -3.205386      8.056127
  C      -0.870607     -1.957622      8.222457
  O      -0.532281     -1.489950      9.297075
  C      -0.556568     -1.134549      6.959255
  O      -1.384495     -0.702527      6.214762
  Cl      1.184376     -0.756036      6.800550
  C      -2.105087     -3.866185      9.211771
  C      -2.842435     -5.025767      9.080678
  C      -3.128337     -5.576589      7.813879
  C      -4.075863     -6.689934      7.708895
  O      -4.571233     -7.187052      6.731432
  F      -4.451605     -7.165008      8.949060
  H      -0.349544     -3.260176      2.814953
  H      -0.506875      1.038028      3.155007
  H      -2.975515      0.944285      2.846525
  H      -6.378642     -5.147235      6.074742
  H      -9.794706     -2.543416      5.596022
  H      -9.457327     -2.633174      3.119640
  H      -1.499169     -3.280713      5.892612
  H      -1.893553     -3.437647     10.191024
  H      -3.248545     -5.508334      9.967286
  N      -4.393631     -2.875458      5.051385
  N      -4.639993     -1.908977      5.593151
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586454789363
  N      -2.884081     -3.696753      2.552467
  C      -2.420215     -4.575494      1.468490
  C      -2.217680     -5.985082      2.002332
  N      -3.352499     -6.354516      2.894387
  C      -4.548356     -6.789318      2.116879
  C      -5.792377     -6.608985      2.969881
  N      -5.687937     -5.307635      3.630353
  Mo     -3.921149     -4.525132      4.032190
  N      -2.787096     -5.453423      5.351975
  C      -2.167285     -6.740650      5.016747
  C      -2.958884     -7.386721      3.895808
  H      -2.152921     -7.417385      5.883929
  H      -1.113812     -6.571025      4.726148
  H      -3.882635     -7.804756      4.313739
  H      -2.391637     -8.197716      3.408349
  H      -6.685855     -6.663921      2.331879
  H      -5.885691     -7.407152      3.728389
  H      -4.621872     -6.136154      1.238193
  H      -4.423636     -7.831075      1.776619
  H      -1.474441     -4.210836      1.037338
  H      -3.164439     -4.560904      0.652014
  H      -1.303383     -6.013010      2.610576
  H      -2.113719     -6.721550      1.187426
  C      -2.311229     -2.422976      2.646847
  C      -0.911553     -2.331714      2.793946
  C      -0.264953     -1.109867      2.969251
  C       1.202091     -1.045613      3.125495
  O       1.855829     -0.022333      3.233398
  C       1.964102     -2.383423      3.231067
  O       1.861684     -3.171930      4.123567
  Cl      3.150289     -2.580618      1.900247
  C      -1.010399      0.085892      2.996871
  C      -2.380561      0.025324      2.837310
  C      -3.052596     -1.201640      2.641786
  C      -4.494893     -1.198922      2.374264
  O      -5.240708     -2.120811      2.183096
  F      -5.011857      0.083067      2.321220
  C      -6.845265     -4.634026      4.063537
  C      -7.071537     -4.591941      5.450287
  C      -8.106805     -3.836811      6.006088
  C      -8.323197     -3.777792      7.466352
  O      -9.235184     -3.183949      8.015439
  C      -7.258417     -4.438311      8.369105
  O      -6.104486     -4.126000      8.389498
  Cl     -7.957364     -5.630474      9.501560
  C      -8.980343     -3.124480      5.162931
  C      -8.790121     -3.174932      3.795221
  C      -7.736873     -3.916729      3.218013
  C      -7.647825     -3.806440      1.745517
  O      -8.343689     -3.145445      1.028458
  F      -6.662764     -4.580377      1.179677
  C      -2.609408     -4.948707      6.646229
  C      -1.900114     -3.747826      6.803564
  C      -1.664532     -3.197472      8.064844
  C      -0.902870     -1.941193      8.230658
  O      -0.577930     -1.460350      9.303607
  C      -0.571347     -1.132121      6.962929
  O      -1.386415     -0.685974      6.211883
  Cl      1.175332     -0.800123      6.801678
  C      -2.115650     -3.864659      9.219656
  C      -2.845323     -5.028440      9.086736
  C      -3.131832     -5.576623      7.819223
  C      -4.073870     -6.694564      7.712385
  O      -4.577718     -7.184527      6.735283
  F      -4.438782     -7.185333      8.950260
  H      -0.343132     -3.262150      2.808649
  H      -0.498403      1.034129      3.151960
  H      -2.967396      0.941572      2.851580
  H      -6.383618     -5.158284      6.076898
  H      -9.786014     -2.535499      5.600345
  H      -9.443013     -2.616194      3.124985
  H      -1.520392     -3.266902      5.901754
  H      -1.904736     -3.437209     10.199554
  H      -3.245453     -5.516122      9.972995
  N      -4.398205     -2.872857      5.045496
  N      -4.653341     -1.904868      5.582537
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586533155491
  N      -2.880772     -3.695935      2.551430
  C      -2.415861     -4.578044      1.470470
  C      -2.214440     -5.986524      2.008469
  N      -3.350981     -6.353251      2.899125
  C      -4.546229     -6.788137      2.120631
  C      -5.791538     -6.603962      2.970866
  N      -5.686669     -5.300340      3.627258
  Mo     -3.919457     -4.521904      4.032248
  N      -2.793223     -5.451821      5.357301
  C      -2.171124     -6.738244      5.024349
  C      -2.960101     -7.384839      3.902152
  H      -2.158851     -7.414755      5.891509
  H      -1.116948     -6.567904      4.736387
  H      -3.885009     -7.802617      4.318019
  H      -2.391817     -8.196188      3.416697
  H      -6.683837     -6.659492      2.330432
  H      -5.888096     -7.400255      3.731573
  H      -4.617461     -6.137357      1.239963
  H      -4.422600     -7.830863      1.783290
  H      -1.469489     -4.214784      1.039415
  H      -3.159097     -4.565546      0.652600
  H      -1.300905     -6.013353      2.618604
  H      -2.109788     -6.725462      1.195582
  C      -2.305622     -2.422622      2.643307
  C      -0.905521     -2.331444      2.787108
  C      -0.258392     -1.108997      2.961125
  C       1.209139     -1.042493      3.110596
  O       1.862445     -0.019012      3.215780
  C       1.975920     -2.380678      3.201963
  O       1.884650     -3.170216      4.093877
  Cl      3.143001     -2.573567      1.854573
  C      -1.004199      0.086669      2.993202
  C      -2.374717      0.026103      2.835363
  C      -3.046785     -1.200872      2.638835
  C      -4.488956     -1.196760      2.369187
  O      -5.234618     -2.117045      2.171336
  F      -5.005156      0.085627      2.322396
  C      -6.844249     -4.628812      4.063139
  C      -7.069500     -4.589267      5.450073
  C      -8.104614     -3.835539      6.007856
  C      -8.316836     -3.780144      7.468842
  O      -9.227154     -3.188327      8.023154
  C      -7.251638     -4.445847      8.366038
  O      -6.101972     -4.120771      8.401669
  Cl     -7.944144     -5.673783      9.464570
  C      -8.979064     -3.122015      5.166614
  C      -8.790661     -3.171112      3.798219
  C      -7.737992     -3.912221      3.219011
  C      -7.653073     -3.804770      1.745264
  O      -8.350215     -3.144212      1.029344
  F      -6.669625     -4.579755      1.177848
  C      -2.619185     -4.947452      6.652585
  C      -1.914723     -3.743681      6.811766
  C      -1.678276     -3.196681      8.074013
  C      -0.921448     -1.937496      8.238979
  O      -0.602832     -1.450985      9.311160
  C      -0.583518     -1.133521      6.969713
  O      -1.393819     -0.676917      6.219084
  Cl      1.167291     -0.826448      6.805920
  C      -2.125549     -3.868225      9.228354
  C      -2.851553     -5.034405      9.093709
  C      -3.138174     -5.580538      7.825203
  C      -4.075262     -6.703949      7.716877
  O      -4.581864     -7.190818      6.739797
  F      -4.432498     -7.204574      8.953377
  H      -0.336854     -3.261941      2.800345
  H      -0.492064      1.035266      3.149560
  H      -2.961921      0.942685      2.852864
  H      -6.380426     -5.156537      6.075836
  H      -9.784341     -2.533687      5.605596
  H      -9.445302     -2.612707      3.129275
  H      -1.538395     -3.258638      5.910223
  H      -1.914237     -3.443092     10.208875
  H      -3.247764     -5.526639      9.979829
  N      -4.395769     -2.865145      5.038748
  N      -4.652059     -1.895175      5.571496
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586655629707
  N      -2.860658     -3.699539      2.558915
  C      -2.394391     -4.584961      1.481418
  C      -2.207999     -5.994441      2.020491
  N      -3.354141     -6.351981      2.902323
  C      -4.546752     -6.778305      2.115063
  C      -5.796996     -6.586912      2.956035
  N      -5.688794     -5.285239      3.615111
  Mo     -3.919571     -4.518444      4.031486
  N      -2.818825     -5.461524      5.368336
  C      -2.195004     -6.747608      5.036876
  C      -2.977496     -7.387975      3.906566
  H      -2.192144     -7.427659      5.901165
  H      -1.137976     -6.578424      4.758207
  H      -3.907805     -7.802719      4.313326
  H      -2.409047     -8.200477      3.423688
  H      -6.683724     -6.634286      2.306866
  H      -5.907632     -7.384559      3.713616
  H      -4.607721     -6.127330      1.233694
  H      -4.427636     -7.821616      1.778356
  H      -1.442601     -4.229056      1.056991
  H      -3.130910     -4.567103      0.657780
  H      -1.299488     -6.028831      2.637502
  H      -2.103869     -6.734536      1.208510
  C      -2.284261     -2.426459      2.645829
  C      -0.884171     -2.331237      2.783986
  C      -0.240783     -1.105582      2.954716
  C       1.227618     -1.028882      3.090083
  O       1.874230      0.000527      3.175802
  C       2.004571     -2.361544      3.183013
  O       1.921533     -3.149788      4.076474
  Cl      3.167889     -2.548184      1.831889
  C      -0.990347      0.086955      2.990366
  C      -2.361291      0.021964      2.836638
  C      -3.029083     -1.207007      2.641941
  C      -4.471028     -1.207625      2.370997
  O      -5.213686     -2.129952      2.171328
  F      -4.990142      0.071549      2.322550
  C      -6.846189     -4.620082      4.060151
  C      -7.066335     -4.587092      5.447932
  C      -8.098474     -3.834133      6.012390
  C      -8.299597     -3.782204      7.474037
  O      -9.211843     -3.199701      8.037065
  C      -7.227617     -4.444895      8.360452
  O      -6.083956     -4.102793      8.410895
  Cl     -7.902991     -5.720898      9.414440
  C      -8.977315     -3.118524      5.177750
  C      -8.796234     -3.164526      3.808431
  C      -7.745681     -3.902992      3.222560
  C      -7.667953     -3.793576      1.748785
  O      -8.373910     -3.139091      1.036926
  F      -6.678652     -4.557630      1.176587
  C      -2.637905     -4.954472      6.661894
  C      -1.943407     -3.743919      6.814971
  C      -1.701046     -3.195030      8.075090
  C      -0.961415     -1.924628      8.228810
  O      -0.642840     -1.426770      9.295647
  C      -0.638008     -1.126127      6.952428
  O      -1.454964     -0.660484      6.216885
  Cl      1.118702     -0.842423      6.758668
  C      -2.129341     -3.872228      9.233537
  C      -2.844107     -5.046653      9.104885
  C      -3.140269     -5.592937      7.839250
  C      -4.067549     -6.726269      7.739425
  O      -4.587120     -7.210754      6.768870
  F      -4.398172     -7.241388      8.977536
  H      -0.312002     -3.259597      2.794854
  H      -0.480789      1.037354      3.144235
  H      -2.951405      0.936475      2.856234
  H      -6.375284     -5.157551      6.069740
  H      -9.779950     -2.530706      5.622173
  H      -9.455253     -2.605473      3.144356
  H      -1.578176     -3.254376      5.910833
  H      -1.913411     -3.445894     10.212244
  H      -3.225423     -5.544148      9.995077
  N      -4.396363     -2.864508      5.036944
  N      -4.672007     -1.895327      5.560930
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586707470876
  N      -2.851759     -3.700511      2.558160
  C      -2.382886     -4.590634      1.485083
  C      -2.201252     -5.999439      2.028718
  N      -3.352291     -6.353343      2.906292
  C      -4.544259     -6.775174      2.114813
  C      -5.796967     -6.575353      2.950275
  N      -5.686573     -5.270397      3.604462
  Mo     -3.914820     -4.516864      4.031390
  N      -2.831680     -5.467804      5.376761
  C      -2.206142     -6.753780      5.047053
  C      -2.983655     -7.391540      3.911692
  H      -2.208215     -7.435603      5.909984
  H      -1.147623     -6.584796      4.774280
  H      -3.917009     -7.804864      4.313126
  H      -2.414487     -8.204833      3.430741
  H      -6.680730     -6.621241      2.296589
  H      -5.915386     -7.370183      3.710239
  H      -4.598796     -6.126425      1.231144
  H      -4.429275     -7.820050      1.781039
  H      -1.428850     -4.237977      1.062342
  H      -3.116483     -4.573759      0.658404
  H      -1.295568     -6.033838      2.650321
  H      -2.094506     -6.741878      1.219094
  C      -2.276077     -2.427446      2.641514
  C      -0.876998     -2.330460      2.781797
  C      -0.235480     -1.104374      2.951715
  C       1.230991     -1.024876      3.085672
  O       1.878263      0.005492      3.168678
  C       2.007358     -2.357897      3.169243
  O       1.931727     -3.144704      4.063926
  Cl      3.155385     -2.548608      1.801705
  C      -0.984633      0.086406      2.983804
  C      -2.355324      0.019824      2.827978
  C      -3.022200     -1.209307      2.635063
  C      -4.464418     -1.210293      2.361900
  O      -5.207089     -2.132396      2.161695
  F      -4.981740      0.070059      2.309680
  C      -6.844937     -4.609359      4.055118
  C      -7.059665     -4.580064      5.444084
  C      -8.091548     -3.832447      6.015943
  C      -8.283371     -3.788294      7.479739
  O      -9.196648     -3.216501      8.051886
  C      -7.204362     -4.454517      8.355768
  O      -6.066120     -4.097580      8.423174
  Cl     -7.867631     -5.771758      9.369346
  C      -8.976217     -3.117428      5.187178
  C      -8.800637     -3.159264      3.816461
  C      -7.750250     -3.892949      3.223462
  C      -7.679221     -3.777488      1.749536
  O      -8.393469     -3.124850      1.043839
  F      -6.691668     -4.537387      1.167579
  C      -2.648836     -4.957942      6.669040
  C      -1.959180     -3.744309      6.820646
  C      -1.716686     -3.194348      8.080702
  C      -0.985866     -1.918575      8.230594
  O      -0.674763     -1.412867      9.296001
  C      -0.666694     -1.120961      6.952787
  O      -1.483354     -0.646623      6.220679
  Cl      1.091757     -0.855272      6.749703
  C      -2.137405     -3.874483      9.240438
  C      -2.846194     -5.052473      9.113145
  C      -3.144010     -5.599153      7.847876
  C      -4.065473     -6.736764      7.749661
  O      -4.585692     -7.221428      6.779507
  F      -4.385074     -7.255455      8.989048
  H      -0.303618     -3.257597      2.796956
  H      -0.475434      1.036679      3.135771
  H      -2.945372      0.932895      2.844859
  H      -6.363817     -5.149543      6.061705
  H      -9.778378     -2.532676      5.636637
  H      -9.464047     -2.599950      3.157114
  H      -1.597557     -3.252987      5.915695
  H      -1.921104     -3.447871     10.218971
  H      -3.221546     -5.552549     10.004460
  N      -4.386469     -2.852645      5.024523
  N      -4.654382     -1.879111      5.545842
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586755501560
  N      -2.844967     -3.700799      2.561138
  C      -2.375825     -4.591676      1.489181
  C      -2.198779     -6.000707      2.032777
  N      -3.352842     -6.352694      2.907354
  C      -4.543500     -6.771997      2.112935
  C      -5.797464     -6.570942      2.945731
  N      -5.686708     -5.266558      3.600764
  Mo     -3.915047     -4.514804      4.031362
  N      -2.838236     -5.468348      5.380808
  C      -2.212397     -6.754270      5.050426
  C      -2.988449     -7.391238      3.913831
  H      -2.214525     -7.437114      5.912731
  H      -1.153768     -6.584821      4.778363
  H      -3.923307     -7.802778      4.313590
  H      -2.419559     -8.205569      3.434179
  H      -6.679968     -6.614976      2.290570
  H      -5.918356     -7.365742      3.705117
  H      -4.594903     -6.122485      1.229513
  H      -4.429306     -7.816865      1.778710
  H      -1.419987     -4.241254      1.068526
  H      -3.107697     -4.572827      0.661262
  H      -1.295049     -6.037115      2.656749
  H      -2.091041     -6.742829      1.223310
  C      -2.271409     -2.427192      2.642413
  C      -0.872097     -2.329319      2.779735
  C      -0.231179     -1.102854      2.947604
  C       1.237441     -1.024300      3.074173
  O       1.884311      0.006167      3.151960
  C       2.014010     -2.354993      3.160986
  O       1.940815     -3.143184      4.054814
  Cl      3.162872     -2.545060      1.794393
  C      -0.982186      0.088411      2.983990
  C      -2.353319      0.020971      2.830698
  C      -3.019019     -1.209577      2.636368
  C      -4.461231     -1.213130      2.362199
  O      -5.202121     -2.137112      2.161825
  F      -4.980653      0.066214      2.308079
  C      -6.845557     -4.607842      4.053094
  C      -7.058608     -4.580570      5.442218
  C      -8.090316     -3.834773      6.016372
  C      -8.279867     -3.794105      7.480321
  O      -9.193305     -3.225968      8.055532
  C      -7.197376     -4.459218      8.352667
  O      -6.062508     -4.092516      8.430549
  Cl     -7.855213     -5.791448      9.350029
  C      -8.976995     -3.119504      5.189910
  C      -8.802989     -3.159500      3.818906
  C      -7.752635     -3.891651      3.223411
  C      -7.684208     -3.775266      1.749251
  O      -8.397298     -3.118982      1.045860
  F      -6.698774     -4.535952      1.164593
  C      -2.653938     -4.958988      6.672648
  C      -1.964402     -3.745421      6.823024
  C      -1.720209     -3.194544      8.082323
  C      -0.989799     -1.918427      8.229795
  O      -0.679269     -1.410377      9.294175
  C      -0.674647     -1.121395      6.950033
  O      -1.494746     -0.640856      6.227416
  Cl      1.085064     -0.864648      6.732444
  C      -2.138601     -3.874104      9.242870
  C      -2.846911     -5.052437      9.117058
  C      -3.147224     -5.599539      7.852390
  C      -4.070056     -6.735719      7.756938
  O      -4.595352     -7.218564      6.788746
  F      -4.382782     -7.256513      8.997119
  H      -0.297570     -3.256095      2.793342
  H      -0.473534      1.039394      3.135861
  H      -2.944420      0.934402      2.850204
  H      -6.361778     -5.150093      6.058261
  H      -9.779334     -2.536354      5.641252
  H      -9.467924     -2.600185      3.160961
  H      -1.603678     -3.254518      5.917711
  H      -1.921110     -3.447012     10.220918
  H      -3.220639     -5.551934     10.008979
  N      -4.388728     -2.851495      5.023711
  N      -4.661700     -1.878677      5.542786
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586800524955
  N      -2.835973     -3.703752      2.563401
  C      -2.368758     -4.595500      1.491822
  C      -2.197673     -6.004717      2.035298
  N      -3.355109     -6.353331      2.907023
  C      -4.544864     -6.769950      2.109832
  C      -5.799912     -6.566403      2.940154
  N      -5.687291     -5.262826      3.596200
  Mo     -3.915662     -4.512793      4.029281
  N      -2.844080     -5.468145      5.382709
  C      -2.219950     -6.755099      5.052099
  C      -2.995695     -7.391736      3.915318
  H      -2.221462     -7.437909      5.914395
  H      -1.161407     -6.586382      4.779545
  H      -3.932316     -7.799986      4.314186
  H      -2.428177     -8.207996      3.437458
  H      -6.681627     -6.607797      2.284163
  H      -5.923343     -7.360873      3.699146
  H      -4.592665     -6.120216      1.226326
  H      -4.432085     -7.814980      1.775771
  H      -1.411209     -4.248641      1.072170
  H      -3.099781     -4.573713      0.663505
  H      -1.296171     -6.043772      2.661890
  H      -2.089327     -6.746627      1.226102
  C      -2.266565     -2.428643      2.641884
  C      -0.867353     -2.327980      2.778825
  C      -0.229057     -1.100419      2.945373
  C       1.239886     -1.022585      3.072712
  O       1.887308      0.008005      3.150155
  C       2.014192     -2.353301      3.165180
  O       1.938953     -3.139650      4.060799
  Cl      3.165929     -2.548237      1.802969
  C      -0.982537      0.089895      2.979587
  C      -2.353451      0.019762      2.826024
  C      -3.016783     -1.212555      2.633504
  C      -4.458814     -1.221029      2.360014
  O      -5.196939     -2.148490      2.163392
  F      -4.982481      0.056172      2.301549
  C      -6.845449     -4.605364      4.050996
  C      -7.055417     -4.579363      5.440370
  C      -8.085624     -3.833764      6.017120
  C      -8.272203     -3.795836      7.481043
  O      -9.185339     -3.231270      8.059846
  C      -7.186286     -4.463554      8.348836
  O      -6.055443     -4.087729      8.440454
  Cl     -7.839061     -5.814035      9.324710
  C      -8.974088     -3.117386      5.193514
  C      -8.802422     -3.155865      3.822381
  C      -7.753483     -3.887972      3.224107
  C      -7.685835     -3.769180      1.750405
  O      -8.393208     -3.104476      1.049462
  F      -6.706169     -4.535552      1.164185
  C      -2.657418     -4.959800      6.674007
  C      -1.969402     -3.745189      6.823434
  C      -1.722750     -3.193909      8.082170
  C      -0.995171     -1.915789      8.229347
  O      -0.681653     -1.408181      9.292751
  C      -0.689301     -1.115298      6.949232
  O      -1.514695     -0.631215      6.235321
  Cl      1.067923     -0.858465      6.716989
  C      -2.135351     -3.875355      9.243161
  C      -2.841719     -5.054906      9.118700
  C      -3.146309     -5.601155      7.854611
  C      -4.069862     -6.736284      7.761966
  O      -4.603260     -7.215475      6.796253
  F      -4.371210     -7.262850      9.002453
  H      -0.290790     -3.253482      2.794256
  H      -0.475672      1.042043      3.130110
  H      -2.946159      0.932445      2.844103
  H      -6.357504     -5.148849      6.054697
  H      -9.775599     -2.534906      5.647220
  H      -9.468012     -2.595310      3.166162
  H      -1.610284     -3.253733      5.918046
  H      -1.915807     -3.448221     10.220998
  H      -3.211896     -5.555388     10.011174
  N      -4.391370     -2.851439      5.023849
  N      -4.668830     -1.880504      5.543646
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586842088489
  N      -2.828801     -3.706840      2.564992
  C      -2.362761     -4.600572      1.495100
  C      -2.195321     -6.008907      2.040865
  N      -3.355968     -6.354446      2.909717
  C      -4.544433     -6.769940      2.110171
  C      -5.800437     -6.562058      2.937535
  N      -5.686182     -5.256160      3.589301
  Mo     -3.915124     -4.510481      4.028067
  N      -2.848945     -5.466039      5.387092
  C      -2.226664     -6.754279      5.057195
  C      -3.001797     -7.391741      3.920760
  H      -2.226803     -7.436073      5.920145
  H      -1.168349     -6.586191      4.783713
  H      -3.940396     -7.796231      4.318796
  H      -2.435500     -8.210561      3.445830
  H      -6.681829     -6.604039      2.281294
  H      -5.925206     -7.353517      3.699414
  H      -4.588604     -6.122009      1.225038
  H      -4.433018     -7.815914      1.778610
  H      -1.404134     -4.256733      1.075365
  H      -3.093538     -4.578409      0.666520
  H      -1.296111     -6.047768      2.670723
  H      -2.084478     -6.751988      1.233147
  C      -2.264240     -2.430108      2.641081
  C      -0.865146     -2.326561      2.778839
  C      -0.228966     -1.097914      2.943311
  C       1.240349     -1.021370      3.070725
  O       1.889100      0.007641      3.152286
  C       2.013947     -2.353023      3.157938
  O       1.945097     -3.139848      4.054834
  Cl      3.154540     -2.550879      1.787553
  C      -0.984825      0.091434      2.973847
  C      -2.355421      0.018552      2.818882
  C      -3.016864     -1.215443      2.628666
  C      -4.458742     -1.228475      2.354630
  O      -5.194577     -2.159199      2.161213
  F      -4.986675      0.047343      2.292095
  C      -6.843852     -4.599567      4.046536
  C      -7.050477     -4.575686      5.436155
  C      -8.080635     -3.832332      6.015800
  C      -8.264726     -3.799937      7.479630
  O      -9.176259     -3.237614      8.063498
  C      -7.175325     -4.469026      8.342309
  O      -6.052381     -4.076826      8.457462
  Cl     -7.817479     -5.851947      9.279353
  C      -8.971184     -3.114771      5.195610
  C      -8.800921     -3.149314      3.824525
  C      -7.752708     -3.879824      3.223082
  C      -7.684825     -3.754273      1.750175
  O      -8.384868     -3.077256      1.053127
  F      -6.718734     -4.533500      1.159295
  C      -2.662511     -4.959004      6.678132
  C      -1.976491     -3.743725      6.828110
  C      -1.727159     -3.194236      8.086643
  C      -1.002449     -1.914607      8.234285
  O      -0.690277     -1.406117      9.297498
  C      -0.702364     -1.111055      6.954139
  O      -1.532159     -0.615742      6.253096
  Cl      1.053666     -0.866543      6.702891
  C      -2.134315     -3.878428      9.247487
  C      -2.837849     -5.059332      9.123084
  C      -3.145482     -5.603758      7.858815
  C      -4.066814     -6.740659      7.766974
  O      -4.609550     -7.213376      6.803378
  F      -4.352768     -7.278301      9.006309
  H      -0.286891     -3.251074      2.796557
  H      -0.479612      1.044744      3.122285
  H      -2.949432      0.930420      2.833676
  H      -6.350004     -5.144250      6.048474
  H      -9.772625     -2.534377      5.652063
  H      -9.466849     -2.586570      3.170533
  H      -1.619343     -3.250434      5.922980
  H      -1.912339     -3.452896     10.225329
  H      -3.203688     -5.563019     10.015344
  N      -4.392338     -2.847418      5.018732
  N      -4.673542     -1.874380      5.533185
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586878596720
  N      -2.822035     -3.711920      2.563569
  C      -2.358302     -4.607936      1.495046
  C      -2.195115     -6.015521      2.043605
  N      -3.357912     -6.356511      2.911357
  C      -4.546470     -6.771088      2.111194
  C      -5.802742     -6.557051      2.936448
  N      -5.685075     -5.248764      3.582853
  Mo     -3.913398     -4.508546      4.025838
  N      -2.851540     -5.464113      5.389608
  C      -2.231341     -6.753666      5.060437
  C      -3.007755     -7.391987      3.925651
  H      -2.229758     -7.434197      5.924216
  H      -1.173286     -6.586564      4.785020
  H      -3.947946     -7.792321      4.324264
  H      -2.443533     -8.213962      3.453770
  H      -6.684081     -6.599178      2.280374
  H      -5.929535     -7.344827      3.701706
  H      -4.587630     -6.125901      1.223873
  H      -4.437601     -7.818345      1.782902
  H      -1.398606     -4.267553      1.074880
  H      -3.089009     -4.585205      0.666342
  H      -1.297207     -6.054905      2.675199
  H      -2.084143     -6.760217      1.237514
  C      -2.260251     -2.433868      2.637437
  C      -0.861310     -2.327417      2.777037
  C      -0.227394     -1.097283      2.941555
  C       1.240776     -1.020026      3.073573
  O       1.889929      0.008324      3.163237
  C       2.013888     -2.352646      3.153196
  O       1.953624     -3.138895      4.051213
  Cl      3.139959     -2.553208      1.771078
  C      -0.985573      0.090804      2.968563
  C      -2.355635      0.015098      2.811381
  C      -3.014919     -1.220306      2.622257
  C      -4.456339     -1.237250      2.348235
  O      -5.189788     -2.170480      2.157895
  F      -4.988490      0.036711      2.284145
  C      -6.841190     -4.592026      4.043697
  C      -7.044017     -4.569727      5.433734
  C      -8.073082     -3.827534      6.016476
  C      -8.252232     -3.799753      7.480600
  O      -9.161019     -3.240819      8.071580
  C      -7.161024     -4.475125      8.336430
  O      -6.046745     -4.068754      8.478410
  Cl     -7.790626     -5.898216      9.222007
  C      -8.964717     -3.107368      5.199702
  C      -8.796583     -3.138660      3.828277
  C      -7.750793     -3.869904      3.223571
  C      -7.683981     -3.742058      1.750590
  O      -8.372489     -3.050332      1.056593
  F      -6.734064     -4.538347      1.156869
  C      -2.666249     -4.958713      6.681202
  C      -1.986142     -3.739585      6.832468
  C      -1.736436     -3.191334      8.091629
  C      -1.020082     -1.906743      8.240525
  O      -0.709893     -1.396366      9.303351
  C      -0.725104     -1.100231      6.961114
  O      -1.556163     -0.596772      6.266185
  Cl      1.029043     -0.867610      6.696340
  C      -2.135631     -3.881342      9.252017
  C      -2.833313     -5.066004      9.126622
  C      -3.143765     -5.607530      7.861760
  C      -4.061543     -6.747546      7.769310
  O      -4.613255     -7.213165      6.807062
  F      -4.330311     -7.298725      9.006525
  H      -0.281812     -3.250994      2.797070
  H      -0.482512      1.045396      3.116589
  H      -2.951227      0.926000      2.823399
  H      -6.341540     -5.138260      6.044146
  H      -9.764931     -2.527635      5.659073
  H      -9.462591     -2.573534      3.176451
  H      -1.632357     -3.242784      5.927702
  H      -1.912839     -3.456748     10.230552
  H      -3.194092     -5.574056     10.018703
  N      -4.391254     -2.842952      5.012884
  N      -4.672274     -1.868185      5.524166
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586912184548
  N      -2.819217     -3.715903      2.563997
  C      -2.355365     -4.613654      1.497282
  C      -2.194439     -6.020589      2.048625
  N      -3.358452     -6.357986      2.915692
  C      -4.546750     -6.772902      2.115410
  C      -5.803604     -6.553360      2.938262
  N      -5.683998     -5.241727      3.577727
  Mo     -3.912151     -4.507146      4.026824
  N      -2.852500     -5.461030      5.394653
  C      -2.233736     -6.751664      5.066441
  C      -3.011317     -7.391178      3.933244
  H      -2.230770     -7.431057      5.930917
  H      -1.175943     -6.585200      4.789532
  H      -3.952913     -7.787773      4.332411
  H      -2.448850     -8.216340      3.464806
  H      -6.684706     -6.597575      2.282134
  H      -5.931672     -7.336820      3.707665
  H      -4.585576     -6.130581      1.225923
  H      -4.439629     -7.821358      1.790584
  H      -1.394668     -4.275026      1.078107
  H      -3.084987     -4.591438      0.667557
  H      -1.297016     -6.059714      2.681044
  H      -2.083544     -6.766969      1.243954
  C      -2.258759     -2.437063      2.635878
  C      -0.859884     -2.328710      2.775999
  C      -0.226877     -1.097539      2.938009
  C       1.240424     -1.018718      3.072242
  O       1.888910      0.008862      3.173084
  C       2.015864     -2.351566      3.136873
  O       1.970964     -3.137294      4.035830
  Cl      3.115442     -2.550805      1.733292
  C      -0.986429      0.089260      2.961319
  C      -2.356229      0.011479      2.802736
  C      -3.014299     -1.224362      2.616893
  C      -4.455405     -1.243399      2.343180
  O      -5.187437     -2.177740      2.152885
  F      -4.990051      0.029785      2.278935
  C      -6.839122     -4.583955      4.040988
  C      -7.041388     -4.564307      5.431220
  C      -8.070812     -3.823402      6.015323
  C      -8.247443     -3.800919      7.479422
  O      -9.151924     -3.241468      8.077091
  C      -7.159190     -4.488549      8.329670
  O      -6.055673     -4.068266      8.508492
  Cl     -7.777569     -5.960152      9.145585
  C      -8.960783     -3.098908      5.200727
  C      -8.791580     -3.125489      3.829264
  C      -7.747452     -3.857718      3.223115
  C      -7.678884     -3.726140      1.750407
  O      -8.353945     -3.019037      1.058641
  F      -6.747800     -4.542170      1.154471
  C      -2.669515     -4.955840      6.686423
  C      -1.994691     -3.734312      6.838664
  C      -1.744113     -3.188544      8.098306
  C      -1.035066     -1.900573      8.247271
  O      -0.729789     -1.387271      9.310208
  C      -0.738626     -1.094044      6.968126
  O      -1.568014     -0.575262      6.282331
  Cl      1.016552     -0.887787      6.691173
  C      -2.136943     -3.882875      9.258527
  C      -2.828806     -5.070449      9.132332
  C      -3.140345     -5.609903      7.866929
  C      -4.052526     -6.754882      7.773920
  O      -4.615647     -7.211250      6.814138
  F      -4.300236     -7.323771      9.007495
  H      -0.280170     -3.252074      2.797999
  H      -0.484790      1.044732      3.107341
  H      -2.952942      0.921356      2.810971
  H      -6.338982     -5.134505      6.040485
  H      -9.760392     -2.519483      5.661726
  H      -9.455649     -2.556613      3.178650
  H      -1.645062     -3.234400      5.933957
  H      -1.912702     -3.460040     10.237121
  H      -3.184085     -5.583214     10.024147
  N      -4.391084     -2.838663      5.007587
  N      -4.671629     -1.859812      5.511659
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586936270861
  N      -2.818314     -3.719919      2.562045
  C      -2.353549     -4.618359      1.496158
  C      -2.195773     -6.025673      2.048405
  N      -3.360055     -6.359833      2.916058
  C      -4.548916     -6.774737      2.116747
  C      -5.805369     -6.552685      2.939561
  N      -5.684363     -5.239274      3.574905
  Mo     -3.911145     -4.507831      4.025835
  N      -2.850947     -5.460454      5.394879
  C      -2.234530     -6.752179      5.067322
  C      -3.014536     -7.391477      3.935772
  H      -2.232056     -7.431058      5.932125
  H      -1.176714     -6.587669      4.789405
  H      -3.956884     -7.784871      4.336260
  H      -2.454492     -8.219442      3.469266
  H      -6.686842     -6.598698      2.283722
  H      -5.933481     -7.334169      3.711272
  H      -4.587521     -6.133465      1.226500
  H      -4.442975     -7.823692      1.793118
  H      -1.391379     -4.280907      1.079608
  H      -3.080959     -4.595439      0.664381
  H      -1.297794     -6.066555      2.679933
  H      -2.087490     -6.772926      1.243976
  C      -2.256707     -2.441032      2.633853
  C      -0.858058     -2.331131      2.775599
  C      -0.226620     -1.098702      2.938337
  C       1.240028     -1.015346      3.075486
  O       1.884525      0.013834      3.180920
  C       2.021290     -2.345433      3.134996
  O       1.987065     -3.131595      4.033695
  Cl      3.112758     -2.537907      1.722896
  C      -0.987559      0.087409      2.961043
  C      -2.356984      0.008111      2.800562
  C      -3.013120     -1.228753      2.613944
  C      -4.453743     -1.249768      2.339235
  O      -5.184567     -2.185510      2.151822
  F      -4.989873      0.022207      2.270992
  C      -6.838383     -4.579814      4.039842
  C      -7.039576     -4.560588      5.430396
  C      -8.068383     -3.820218      6.016017
  C      -8.240470     -3.797794      7.480877
  O      -9.141279     -3.236749      8.082671
  C      -7.153062     -4.486831      8.328168
  O      -6.054729     -4.059828      8.519662
  Cl     -7.763465     -5.977626      9.115540
  C      -8.958448     -3.094342      5.202600
  C      -8.790045     -3.119252      3.830675
  C      -7.746924     -3.851816      3.223208
  C      -7.679715     -3.719253      1.750332
  O      -8.351099     -3.007472      1.059266
  F      -6.757154     -4.543382      1.152451
  C      -2.669424     -4.955468      6.687443
  C      -1.998625     -3.731458      6.841172
  C      -1.748777     -3.187469      8.101866
  C      -1.044539     -1.897002      8.251209
  O      -0.738653     -1.383987      9.314156
  C      -0.749333     -1.089381      6.972893
  O      -1.577867     -0.567653      6.288353
  Cl      1.007114     -0.891381      6.692682
  C      -2.138973     -3.885037      9.261449
  C      -2.827794     -5.074374      9.133597
  C      -3.138758     -5.612034      7.867402
  C      -4.047822     -6.759716      7.772449
  O      -4.613863     -7.212470      6.812073
  F      -4.287928     -7.333656      9.004887
  H      -0.277917     -3.254226      2.797954
  H      -0.487457      1.043877      3.108080
  H      -2.955115      0.917338      2.807914
  H      -6.336580     -5.131878      6.039046
  H      -9.757186     -2.514762      5.664745
  H      -9.453963     -2.549145      3.180929
  H      -1.651840     -3.228686      5.936655
  H      -1.915347     -3.462956     10.240672
  H      -3.181288     -5.589472     10.025080
  N      -4.391473     -2.837625      5.003481
  N      -4.670591     -1.856243      5.503328
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586953158724
  N      -2.823271     -3.721377      2.561597
  C      -2.356513     -4.618099      1.495050
  C      -2.197416     -6.026230      2.045992
  N      -3.359588     -6.360927      2.916035
  C      -4.549736     -6.775881      2.118663
  C      -5.805764     -6.553335      2.942250
  N      -5.684557     -5.239814      3.576346
  Mo     -3.909980     -4.510839      4.028573
  N      -2.845124     -5.462858      5.394093
  C      -2.229316     -6.754388      5.065297
  C      -3.011725     -7.392747      3.934709
  H      -2.226945     -7.434202      5.929463
  H      -1.171668     -6.590298      4.786483
  H      -3.953382     -7.786262      4.336900
  H      -2.452740     -8.220841      3.466980
  H      -6.687234     -6.599976      2.286695
  H      -5.933785     -7.334312      3.714265
  H      -4.589326     -6.134359      1.228632
  H      -4.444339     -7.824805      1.794801
  H      -1.394063     -4.278591      1.080368
  H      -3.082859     -4.594935      0.662308
  H      -1.297400     -6.068101      2.674748
  H      -2.092091     -6.772897      1.240628
  C      -2.259867     -2.443099      2.634773
  C      -0.861336     -2.333601      2.776924
  C      -0.230157     -1.101183      2.940258
  C       1.236194     -1.015157      3.080352
  O       1.877671      0.015434      3.190310
  C       2.021274     -2.342656      3.138950
  O       1.990780     -3.128948      4.037029
  Cl      3.110804     -2.530638      1.723045
  C      -0.990826      0.084996      2.963207
  C      -2.360276      0.006096      2.802070
  C      -3.016087     -1.230727      2.615213
  C      -4.456985     -1.251246      2.341083
  O      -5.188953     -2.187092      2.158450
  F      -4.990888      0.021295      2.266388
  C      -6.837742     -4.578164      4.040515
  C      -7.039951     -4.557449      5.430908
  C      -8.068929     -3.816208      6.015271
  C      -8.241510     -3.791728      7.479932
  O      -9.141239     -3.226585      8.080350
  C      -7.159079     -4.487417      8.328550
  O      -6.059518     -4.064690      8.523455
  Cl     -7.777875     -5.979050      9.110615
  C      -8.957189     -3.089663      5.200736
  C      -8.787751     -3.115633      3.828812
  C      -7.745328     -3.850307      3.222794
  C      -7.677726     -3.720839      1.749556
  O      -8.346223     -3.008094      1.057192
  F      -6.756801     -4.548553      1.153649
  C      -2.664261     -4.956775      6.686278
  C      -1.994815     -3.731697      6.839478
  C      -1.747670     -3.186239      8.100306
  C      -1.043484     -1.896038      8.249248
  O      -0.736192     -1.384605      9.313060
  C      -0.746479     -1.088597      6.970927
  O      -1.573477     -0.568417      6.283913
  Cl      1.012432     -0.889586      6.697098
  C      -2.139147     -3.883208      9.259963
  C      -2.826655     -5.073728      9.132201
  C      -3.135228     -5.612889      7.866271
  C      -4.044888     -6.760353      7.771941
  O      -4.613633     -7.210629      6.812654
  F      -4.281872     -7.338208      9.003180
  H      -0.281481     -3.257075      2.799219
  H      -0.490753      1.041326      3.110563
  H      -2.958627      0.915184      2.809165
  H      -6.338893     -5.130007      6.040141
  H      -9.755775     -2.508860      5.661825
  H      -9.450649     -2.545419      3.178126
  H      -1.648444     -3.229120      5.934706
  H      -1.917458     -3.459698     10.238954
  H      -3.181337     -5.587845     10.023791
  N      -4.387630     -2.839629      5.005563
  N      -4.663627     -1.855666      5.502014
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586964649317
  N      -2.822307     -3.721829      2.562618
  C      -2.353757     -4.618013      1.496018
  C      -2.197370     -6.027175      2.045243
  N      -3.360086     -6.360817      2.915026
  C      -4.550131     -6.774781      2.117005
  C      -5.806377     -6.553867      2.940726
  N      -5.685942     -5.241533      3.577227
  Mo     -3.910676     -4.511220      4.028489
  N      -2.844052     -5.462777      5.393038
  C      -2.230045     -6.755284      5.064531
  C      -3.013227     -7.392891      3.933845
  H      -2.229362     -7.435517      5.928495
  H      -1.172045     -6.592973      4.786177
  H      -3.955222     -7.785193      4.336298
  H      -2.455425     -8.221793      3.466079
  H      -6.687477     -6.599934      2.284522
  H      -5.934499     -7.336476      3.711143
  H      -4.589708     -6.131542      1.228184
  H      -4.444469     -7.823157      1.791395
  H      -1.389924     -4.278801      1.084500
  H      -3.077739     -4.592890      0.661328
  H      -1.297198     -6.071944      2.673456
  H      -2.094065     -6.773095      1.238860
  C      -2.259401     -2.443335      2.634848
  C      -0.861166     -2.332641      2.777217
  C      -0.231897     -1.099664      2.939690
  C       1.234672     -1.011469      3.081220
  O       1.873991      0.020668      3.188979
  C       2.022162     -2.337203      3.145768
  O       1.989369     -3.122054      4.044602
  Cl      3.119792     -2.522842      1.736225
  C      -0.993417      0.085887      2.961590
  C      -2.362751      0.005843      2.799554
  C      -3.016858     -1.231920      2.613660
  C      -4.457673     -1.254944      2.339564
  O      -5.188443     -2.192696      2.162283
  F      -4.992316      0.016212      2.256727
  C      -6.839088     -4.579406      4.040973
  C      -7.041176     -4.557789      5.431468
  C      -8.069500     -3.815916      6.016065
  C      -8.240919     -3.790214      7.480989
  O      -9.139202     -3.223030      8.081014
  C      -7.158699     -4.484857      8.329793
  O      -6.058268     -4.062601      8.522056
  Cl     -7.779669     -5.972497      9.116891
  C      -8.958307     -3.090025      5.201452
  C      -8.789742     -3.117383      3.829325
  C      -7.747338     -3.852166      3.223070
  C      -7.681584     -3.723755      1.749677
  O      -8.353479     -3.014257      1.057190
  F      -6.756955     -4.547218      1.153388
  C      -2.662755     -4.956104      6.685148
  C      -1.990574     -3.733338      6.838700
  C      -1.742970     -3.188851      8.099829
  C      -1.034402     -1.901215      8.248942
  O      -0.721276     -1.394014      9.312787
  C      -0.740054     -1.091970      6.971216
  O      -1.568062     -0.576393      6.282764
  Cl      1.018384     -0.884392      6.701745
  C      -2.137614     -3.884136      9.259176
  C      -2.828297     -5.072185      9.130995
  C      -3.136111     -5.611131      7.864762
  C      -4.048776     -6.755925      7.770165
  O      -4.618492     -7.204857      6.810446
  F      -4.288143     -7.331782      9.001790
  H      -0.280017     -3.255282      2.800901
  H      -0.494077      1.042556      3.108389
  H      -2.961991      0.914220      2.805802
  H      -6.340522     -5.131006      6.040856
  H      -9.756710     -2.508866      5.662467
  H      -9.453342     -2.547978      3.178552
  H      -1.642575     -3.231861      5.934204
  H      -1.915771     -3.461399     10.238210
  H      -3.185047     -5.585011     10.022418
  N      -4.389744     -2.840966      5.007297
  N      -4.666479     -1.858099      5.504804
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586975357939
  N      -2.821803     -3.722998      2.562637
  C      -2.352616     -4.619054      1.496023
  C      -2.197408     -6.028596      2.044549
  N      -3.360214     -6.361483      2.914866
  C      -4.550526     -6.775088      2.116861
  C      -5.806786     -6.554539      2.940705
  N      -5.686498     -5.242620      3.578019
  Mo     -3.910631     -4.511969      4.028228
  N      -2.841780     -5.462565      5.391535
  C      -2.229819     -6.756177      5.064063
  C      -3.013699     -7.393721      3.933672
  H      -2.230376     -7.436045      5.928392
  H      -1.171571     -6.595794      4.785761
  H      -3.955765     -7.785303      4.336649
  H      -2.456661     -8.222935      3.465582
  H      -6.687611     -6.600189      2.284008
  H      -5.935253     -7.337862      3.710452
  H      -4.590079     -6.131404      1.228293
  H      -4.444872     -7.823362      1.790937
  H      -1.388228     -4.279995      1.085499
  H      -3.075845     -4.592953      0.660658
  H      -1.296927     -6.074998      2.672222
  H      -2.095626     -6.774249      1.237771
  C      -2.259912     -2.444201      2.634565
  C      -0.861943     -2.332545      2.777687
  C      -0.234610     -1.099107      2.941526
  C       1.232188     -1.010579      3.084636
  O       1.870948      0.021832      3.193353
  C       2.020544     -2.335168      3.150493
  O       1.989144     -3.120356      4.049240
  Cl      3.120017     -2.519654      1.741832
  C      -0.997022      0.086207      2.964166
  C      -2.366128      0.005358      2.800522
  C      -3.018674     -1.233398      2.612998
  C      -4.459390     -1.258598      2.337869
  O      -5.188999     -2.198306      2.164676
  F      -4.994703      0.011525      2.248173
  C      -6.839139     -4.580015      4.041581
  C      -7.040545     -4.557125      5.432070
  C      -8.067642     -3.813553      6.016603
  C      -8.238296     -3.786959      7.481471
  O      -9.134578     -3.216659      8.081527
  C      -7.157986     -4.485424      8.329361
  O      -6.058582     -4.062920      8.527332
  Cl     -7.781583     -5.975778      9.107737
  C      -8.956584     -3.087856      5.202164
  C      -8.789093     -3.117108      3.830049
  C      -7.747459     -3.852935      3.223739
  C      -7.682186     -3.724667      1.750513
  O      -8.356041     -3.016869      1.058284
  F      -6.755953     -4.546158      1.153934
  C      -2.660931     -4.955549      6.683311
  C      -1.988380     -3.733081      6.837320
  C      -1.741434     -3.188471      8.098603
  C      -1.030123     -1.902153      8.248181
  O      -0.714057     -1.396944      9.312171
  C      -0.737214     -1.092029      6.970801
  O      -1.565330     -0.577555      6.281912
  Cl      1.021201     -0.880776      6.702430
  C      -2.137029     -3.883553      9.257461
  C      -2.828485     -5.071253      9.128801
  C      -3.135918     -5.610039      7.862440
  C      -4.051336     -6.752354      7.767587
  O      -4.623338     -7.198907      6.808053
  F      -4.289914     -7.329007      8.998897
  H      -0.279217     -3.254286      2.801874
  H      -0.498294      1.043124      3.112535
  H      -2.966167      0.913489      2.807619
  H      -6.340582     -5.130859      6.041706
  H      -9.754234     -2.505641      5.663149
  H      -9.452765     -2.547877      3.179250
  H      -1.638991     -3.231853      5.933221
  H      -1.915747     -3.460888     10.236707
  H      -3.186326     -5.583507     10.019953
  N      -4.389014     -2.841306      5.007440
  N      -4.665962     -1.858572      5.504940
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668061-uKa7/orca E -8050.586985122135
  N      -2.820780     -3.723763      2.563475
  C      -2.350738     -4.619878      1.497217
  C      -2.196780     -6.029576      2.045280
  N      -3.360124     -6.361795      2.915425
  C      -4.550536     -6.774369      2.116774
  C      -5.806908     -6.553945      2.940430
  N      -5.686675     -5.242651      3.579103
  Mo     -3.910153     -4.512336      4.028894
  N      -2.839406     -5.462947      5.390437
  C      -2.229882     -6.758024      5.064095
  C      -3.014422     -7.394924      3.933635
  H      -2.232025     -7.437470      5.928874
  H      -1.171159     -6.600024      4.786032
  H      -3.956721     -7.785845      4.336712
  H      -2.458156     -8.224195      3.464779
  H      -6.687230     -6.598622      2.283042
  H      -5.936209     -7.338072      3.709179
  H      -4.589521     -6.130134      1.228572
  H      -4.445177     -7.822558      1.790395
  H      -1.385793     -4.281142      1.087672
  H      -3.073105     -4.592997      0.661121
  H      -1.296500     -6.077397      2.673140
  H      -2.095740     -6.775014      1.238236
  C      -2.260935     -2.444209      2.634500
  C      -0.863208     -2.330636      2.778487
  C      -0.238202     -1.096187      2.942093
  C       1.228487     -1.006737      3.087434
  O       1.866767      0.025967      3.196652
  C       2.017785     -2.330579      3.155175
  O       1.985901     -3.115414      4.054439
  Cl      3.120072     -2.515111      1.748804
  C      -1.002077      0.088113      2.962944
  C      -2.370873      0.005426      2.797483
  C      -3.021433     -1.234496      2.610733
  C      -4.462083     -1.262696      2.335111
  O      -5.190908     -2.204851      2.170043
  F      -4.997854      0.006234      2.233983
  C      -6.839111     -4.579839      4.042017
  C      -7.039501     -4.554901      5.432589
  C      -8.065559     -3.809696      6.016858
  C      -8.235614     -3.781666      7.481796
  O      -9.129770     -3.208056      8.081632
  C      -7.157192     -4.483874      8.329405
  O      -6.058287     -4.062590      8.532694
  Cl     -7.783861     -5.976910      9.099323
  C      -8.955118     -3.085038      5.202160
  C      -8.789287     -3.117459      3.830049
  C      -7.748355     -3.854425      3.223824
  C      -7.684708     -3.728365      1.750383
  O      -8.362010     -3.024207      1.057862
  F      -6.754787     -4.545996      1.154198
  C      -2.659368     -4.956147      6.682267
  C      -1.984962     -3.734975      6.837107
  C      -1.738275     -3.190783      8.098586
  C      -1.022013     -1.906994      8.249227
  O      -0.701294     -1.405295      9.313449
  C      -0.730858     -1.094982      6.972377
  O      -1.559578     -0.583571      6.281953
  Cl      1.026812     -0.875602      6.706583
  C      -2.136278     -3.885190      9.256784
  C      -2.829764     -5.071753      9.127337
  C      -3.136726     -5.609946      7.860671
  C      -4.055176     -6.749804      7.764947
  O      -4.629660     -7.193405      6.805441
  F      -4.293336     -7.328281      8.995468
  H      -0.278383     -3.251031      2.804317
  H      -0.504379      1.045370      3.111226
  H      -2.971967      0.912670      2.803254
  H      -6.339841     -5.128540      6.042588
  H      -9.752081     -2.501675      5.662819
  H      -9.453795     -2.549534      3.178986
  H      -1.632876     -3.234560      5.933650
  H      -1.915483     -3.463056     10.236419
  H      -3.189596     -5.583310     10.017963
  N      -4.386758     -2.840832      5.008184
  N      -4.663288     -1.857656      5.505054
