88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.065266984683
  N      -3.223872     -4.175988      2.666464
  C      -2.860986     -5.042929      1.559165
  C      -2.287535     -6.312079      2.176524
  N      -3.195349     -6.716869      3.277056
  C      -4.328271     -7.466777      2.688066
  C      -5.562097     -7.174438      3.526826
  N      -5.503653     -5.772451      3.861430
  Mo     -3.845537     -4.909292      4.354532
  N      -2.131010     -5.391764      5.053970
  C      -1.540286     -6.715874      5.051029
  C      -2.462304     -7.600051      4.210111
  H      -1.464403     -7.114168      6.070807
  H      -0.522479     -6.685475      4.641132
  H      -3.191099     -8.100209      4.855363
  H      -1.896879     -8.356357      3.655105
  H      -6.462974     -7.423680      2.960131
  H      -5.577514     -7.776407      4.451098
  H      -4.507655     -7.108096      1.671301
  H      -4.112350     -8.537899      2.647246
  H      -2.106820     -4.582588      0.917307
  H      -3.749263     -5.261808      0.948170
  H      -1.297762     -6.089599      2.583759
  H      -2.190408     -7.117668      1.442184
  C      -3.011501     -2.759887      2.426226
  C      -4.050676     -2.188932      1.412157
  C      -3.851318     -0.729078      1.174737
  S      -3.542790     -0.124701     -0.327812
  C      -3.915871      0.203453      2.286605
  O      -4.042813     -0.111310      3.458146
  C      -1.589634     -2.416507      2.013379
  C      -1.143219     -2.420004      0.694671
  C       0.162161     -2.066756      0.390223
  C       1.046950     -1.692551      1.386508
  C       0.587355     -1.681555      2.689787
  F       1.421878     -1.301431      3.687308
  C      -0.705747     -2.040883      3.018302
  C      -6.777278     -5.142187      4.226050
  C      -7.014034     -3.882733      3.355520
  C      -6.688624     -2.606330      4.082171
  S      -7.760463     -1.309384      3.993249
  C      -5.510549     -2.491344      4.796899
  O      -4.644210     -3.440221      4.793692
  C      -7.976107     -6.069063      4.167901
  C      -8.444236     -6.643894      5.343154
  C      -9.549572     -7.478934      5.333971
  C     -10.208632     -7.757389      4.149379
  C      -9.730101     -7.181893      2.986695
  F     -10.354164     -7.442775      1.814170
  C      -8.628575     -6.347420      2.969708
  C      -1.620260     -4.500865      6.061928
  C      -2.298583     -4.840981      7.438076
  C      -3.764358     -4.892789      7.224851
  S      -4.462894     -6.286352      6.543055
  C      -4.632638     -3.818938      7.574195
  O      -5.809148     -3.735289      7.223540
  C      -0.102004     -4.494978      6.117335
  C       0.593259     -4.416376      4.912565
  C       1.975396     -4.396183      4.886846
  C       2.698482     -4.444046      6.066934
  C       1.995834     -4.514878      7.253274
  F       2.676210     -4.558091      8.423155
  C       0.612587     -4.547576      7.304445
  H      -3.186647     -2.245920      3.378206
  H      -5.040560     -2.323849      1.856916
  H      -4.003672     -2.722935      0.464398
  H      -3.823869      1.261268      1.993998
  H      -1.808982     -2.662766     -0.117405
  H       0.489229     -2.071310     -0.637385
  H       2.061684     -1.401459      1.167900
  H      -1.022157     -2.003275      4.049075
  H      -6.704724     -4.815121      5.277734
  H      -6.404728     -3.961716      2.445165
  H      -8.060114     -3.831342      3.053527
  H      -5.282287     -1.574158      5.333363
  H      -7.946140     -6.429871      6.276639
  H      -9.904058     -7.911258      6.256280
  H     -11.074541     -8.398824      4.117275
  H      -8.305612     -5.929437      2.029205
  H      -1.949626     -3.473932      5.801382
  H      -1.921516     -5.805025      7.787084
  H      -2.045763     -4.059427      8.154129
  H      -4.179505     -3.023955      8.197166
  H       0.038290     -4.355697      3.987584
  H       2.497013     -4.335594      3.945005
  H       3.776092     -4.422312      6.077446
  H       0.139770     -4.606808      8.270209
  N      -2.471966     -3.290190      4.523970
  H      -1.814844     -2.515605      4.605030
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.119030944978
  N      -3.217197     -4.065209      2.770505
  C      -2.848294     -4.909410      1.646241
  C      -2.262104     -6.186780      2.220776
  N      -3.170838     -6.639668      3.295402
  C      -4.288786     -7.373948      2.655272
  C      -5.538770     -7.136418      3.482239
  N      -5.509566     -5.748605      3.886213
  Mo     -3.860549     -4.882866      4.457400
  N      -2.134421     -5.393173      5.170808
  C      -1.536887     -6.714260      5.103687
  C      -2.438940     -7.557079      4.203245
  H      -1.476521     -7.168709      6.102959
  H      -0.511160     -6.657275      4.712811
  H      -3.173198     -8.091737      4.814398
  H      -1.859901     -8.282862      3.618686
  H      -6.426080     -7.371034      2.886526
  H      -5.562024     -7.783996      4.377035
  H      -4.455190     -6.969352      1.652480
  H      -4.058043     -8.441067      2.568489
  H      -2.093564     -4.425246      1.020392
  H      -3.733239     -5.120039      1.023707
  H      -1.274287     -5.970240      2.638562
  H      -2.156413     -6.967628      1.458432
  C      -2.966250     -2.654002      2.434972
  C      -4.027719     -2.125928      1.418963
  C      -3.806659     -0.691065      1.061907
  S      -3.547486     -0.201066     -0.492596
  C      -3.805733      0.323520      2.109670
  O      -3.889562      0.090474      3.308380
  C      -1.545892     -2.373895      1.894253
  C      -1.280783     -2.520396      0.528843
  C      -0.023540     -2.259999     -0.000870
  C       1.013874     -1.833814      0.809506
  C       0.749830     -1.673383      2.155784
  F       1.739129     -1.240703      2.976828
  C      -0.493427     -1.934254      2.708749
  C      -6.806745     -5.152797      4.258731
  C      -7.054723     -3.853691      3.444872
  C      -6.769703     -2.598517      4.228891
  S      -7.864742     -1.318243      4.174946
  C      -5.601956     -2.490534      4.970818
  O      -4.710125     -3.426902      4.947364
  C      -7.988599     -6.096692      4.134234
  C      -8.466346     -6.737935      5.274544
  C      -9.559229     -7.592851      5.204841
  C     -10.195317     -7.824781      3.993412
  C      -9.706760     -7.182897      2.866940
  F     -10.308304     -7.397325      1.670925
  C      -8.618472     -6.327996      2.910252
  C      -1.633831     -4.560460      6.243994
  C      -2.329704     -4.987492      7.586196
  C      -3.795238     -5.032213      7.358319
  S      -4.469847     -6.383679      6.577023
  C      -4.666828     -3.977213      7.782060
  O      -5.846381     -3.859239      7.442474
  C      -0.117052     -4.536371      6.312632
  C       0.581194     -4.357499      5.117015
  C       1.964306     -4.301605      5.098732
  C       2.687748     -4.418757      6.279125
  C       1.981851     -4.591592      7.456957
  F       2.661676     -4.702658      8.624526
  C       0.596515     -4.657642      7.500203
  H      -3.100873     -2.064684      3.354233
  H      -5.003723     -2.202308      1.911676
  H      -4.031160     -2.730014      0.510561
  H      -3.703620      1.358909      1.738103
  H      -2.066077     -2.812695     -0.154456
  H       0.144631     -2.382167     -1.062648
  H       1.997391     -1.614856      0.416519
  H      -0.620633     -1.767202      3.758711
  H      -6.757226     -4.877246      5.326613
  H      -6.428137     -3.880545      2.541806
  H      -8.097620     -3.807871      3.126871
  H      -5.398690     -1.591493      5.549286
  H      -7.985167     -6.560238      6.228242
  H      -9.922372     -8.077759      6.101393
  H     -11.051577     -8.480731      3.914209
  H      -8.286627     -5.856835      1.994292
  H      -1.972171     -3.512128      6.051065
  H      -1.947505     -5.970963      7.874613
  H      -2.089784     -4.250956      8.357207
  H      -4.207787     -3.228888      8.461276
  H       0.025158     -4.240977      4.194949
  H       2.485508     -4.156195      4.162053
  H       3.767942     -4.371825      6.296235
  H       0.119917     -4.794422      8.460172
  N      -2.512933     -3.248258      4.754199
  H      -1.879688     -2.472991      4.907808
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.159539691023
  N      -3.223358     -4.025855      2.742013
  C      -2.851336     -4.904201      1.636292
  C      -2.255298     -6.164403      2.227156
  N      -3.160903     -6.613200      3.308535
  C      -4.280196     -7.357415      2.673151
  C      -5.535294     -7.123327      3.490215
  N      -5.529659     -5.725894      3.884069
  Mo     -3.870141     -4.834864      4.472456
  N      -2.118416     -5.379782      5.224306
  C      -1.540231     -6.710988      5.143965
  C      -2.433287     -7.531598      4.228838
  H      -1.498122     -7.182793      6.140171
  H      -0.506885     -6.661348      4.764605
  H      -3.177839     -8.061757      4.832802
  H      -1.854661     -8.261620      3.643026
  H      -6.416309     -7.372349      2.887268
  H      -5.559821     -7.768763      4.390207
  H      -4.444472     -6.959581      1.665381
  H      -4.038775     -8.426142      2.594748
  H      -2.098617     -4.434385      0.998679
  H      -3.736660     -5.138030      1.015039
  H      -1.265599     -5.939339      2.641676
  H      -2.148769     -6.958316      1.472927
  C      -2.978039     -2.609033      2.373035
  C      -4.053166     -2.102073      1.354383
  C      -3.869002     -0.666468      0.963086
  S      -3.644389     -0.184440     -0.600101
  C      -3.879089      0.371104      2.006353
  O      -3.942494      0.143895      3.211681
  C      -1.546424     -2.332805      1.845652
  C      -1.259829     -2.489907      0.478026
  C       0.010773     -2.242638     -0.039873
  C       1.046926     -1.821286      0.785529
  C       0.761927     -1.650473      2.130282
  F       1.747212     -1.229911      2.967203
  C      -0.495434     -1.893014      2.668547
  C      -6.849624     -5.136542      4.239636
  C      -7.118147     -3.845107      3.409815
  C      -6.867885     -2.565589      4.171652
  S      -7.981302     -1.301470      4.088604
  C      -5.701575     -2.427471      4.924006
  O      -4.782182     -3.353704      4.930777
  C      -8.015799     -6.102542      4.115764
  C      -8.490778     -6.743780      5.263368
  C      -9.572696     -7.622250      5.193719
  C     -10.199410     -7.877868      3.975326
  C      -9.712733     -7.234832      2.843553
  F     -10.305614     -7.472212      1.643615
  C      -8.637520     -6.357639      2.886349
  C      -1.580943     -4.601220      6.332714
  C      -2.292957     -5.046107      7.659803
  C      -3.764832     -5.041274      7.441040
  S      -4.452518     -6.354786      6.607340
  C      -4.596885     -3.964327      7.929507
  O      -5.781315     -3.777862      7.629883
  C      -0.064886     -4.606162      6.378717
  C       0.616832     -4.374140      5.175178
  C       2.004746     -4.324914      5.135242
  C       2.750951     -4.507859      6.301408
  C       2.061141     -4.735139      7.485207
  F       2.763643     -4.909076      8.634558
  C       0.672002     -4.791335      7.551498
  H      -3.120947     -2.005621      3.282811
  H      -5.025132     -2.186186      1.863557
  H      -4.060291     -2.722697      0.453507
  H      -3.807120      1.409676      1.619086
  H      -2.041783     -2.781317     -0.217464
  H       0.192090     -2.373979     -1.104670
  H       2.044317     -1.615222      0.404353
  H      -0.627459     -1.717227      3.724933
  H      -6.811323     -4.852379      5.305981
  H      -6.482983     -3.873246      2.510103
  H      -8.161121     -3.822183      3.081815
  H      -5.512223     -1.514240      5.490716
  H      -8.014418     -6.546445      6.222306
  H      -9.935457     -8.108227      6.097160
  H     -11.048052     -8.553172      3.895376
  H      -8.306411     -5.885361      1.963571
  H      -1.903379     -3.527246      6.195546
  H      -1.935616     -6.052797      7.908833
  H      -2.027108     -4.343085      8.461113
  H      -4.088534     -3.264289      8.633480
  H       0.040768     -4.205555      4.267427
  H       2.511797     -4.130769      4.191460
  H       3.837572     -4.468649      6.302736
  H       0.207075     -4.970389      8.517241
  N      -2.517508     -3.142548      4.778405
  H      -1.890418     -2.342678      4.896675
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.182091774484
  N      -3.220124     -3.989400      2.711567
  C      -2.851527     -4.896538      1.624883
  C      -2.245854     -6.140993      2.229650
  N      -3.150389     -6.587723      3.315370
  C      -4.276004     -7.331606      2.683346
  C      -5.532010     -7.096813      3.491256
  N      -5.543246     -5.693656      3.877395
  Mo     -3.871077     -4.785937      4.486199
  N      -2.094989     -5.370880      5.271788
  C      -1.543843     -6.714513      5.169887
  C      -2.433546     -7.512684      4.241948
  H      -1.518254     -7.204586      6.160236
  H      -0.505075     -6.674603      4.799601
  H      -3.191259     -8.037310      4.835961
  H      -1.861390     -8.247233      3.652198
  H      -6.408690     -7.353360      2.882499
  H      -5.560974     -7.742253      4.392769
  H      -4.435152     -6.935926      1.673050
  H      -4.029352     -8.401109      2.608886
  H      -2.102096     -4.438723      0.972597
  H      -3.737250     -5.149779      1.007545
  H      -1.255138     -5.912161      2.643674
  H      -2.140198     -6.945280      1.483124
  C      -2.988873     -2.576945      2.327918
  C      -4.084419     -2.088828      1.318087
  C      -3.924052     -0.658046      0.899867
  S      -3.717774     -0.184954     -0.668313
  C      -3.940559      0.401912      1.936648
  O      -4.001654      0.188255      3.143911
  C      -1.566657     -2.310821      1.795421
  C      -1.267640     -2.466214      0.426962
  C       0.013589     -2.230158     -0.076420
  C       1.048446     -1.825210      0.767520
  C       0.744343     -1.656725      2.111675
  F       1.725121     -1.258273      2.967691
  C      -0.524549     -1.883113      2.631851
  C      -6.879085     -5.113064      4.219461
  C      -7.166866     -3.829539      3.379917
  C      -6.950689     -2.534348      4.125472
  S      -8.073383     -1.283057      4.022674
  C      -5.788668     -2.373555      4.886506
  O      -4.851874     -3.282925      4.915753
  C      -8.025006     -6.102560      4.096844
  C      -8.490658     -6.748174      5.249020
  C      -9.555578     -7.651625      5.180336
  C     -10.173725     -7.928763      3.959095
  C      -9.695591     -7.280176      2.824499
  F     -10.281624     -7.538216      1.623506
  C      -8.639354     -6.378580      2.865450
  C      -1.531872     -4.638058      6.399792
  C      -2.264167     -5.077268      7.721392
  C      -3.735467     -5.029480      7.498856
  S      -4.437752     -6.312755      6.632510
  C      -4.528493     -3.921587      8.008098
  O      -5.706138     -3.681248      7.724894
  C      -0.020105     -4.670229      6.431777
  C       0.653913     -4.404521      5.226326
  C       2.044639     -4.360284      5.176315
  C       2.801247     -4.587404      6.332254
  C       2.118033     -4.849478      7.514788
  F       2.832033     -5.065859      8.651807
  C       0.727391     -4.897394      7.593238
  H      -3.126614     -1.968981      3.232513
  H      -5.048279     -2.179095      1.843395
  H      -4.100842     -2.722070      0.423290
  H      -3.886565      1.438062      1.531599
  H      -2.048650     -2.747321     -0.278578
  H       0.206336     -2.359353     -1.142430
  H       2.056614     -1.631042      0.400936
  H      -0.666740     -1.710217      3.695070
  H      -6.848336     -4.825273      5.284525
  H      -6.523784     -3.853567      2.482977
  H      -8.208397     -3.828245      3.041895
  H      -5.606978     -1.453044      5.447229
  H      -8.018313     -6.533083      6.209410
  H      -9.912404     -8.141325      6.087578
  H     -11.009601     -8.624123      3.879240
  H      -8.314498     -5.901909      1.939228
  H      -1.831346     -3.562353      6.284570
  H      -1.936340     -6.099638      7.959858
  H      -1.976194     -4.391518      8.533929
  H      -3.981480     -3.254000      8.719545
  H       0.066358     -4.202050      4.329237
  H       2.544798     -4.133526      4.232114
  H       3.890865     -4.554634      6.326587
  H       0.265260     -5.102896      8.558810
  N      -2.513168     -3.065716      4.855901
  H      -1.890376     -2.254786      4.978409
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.195828671645
  N      -3.200525     -3.981790      2.671962
  C      -2.843488     -4.911518      1.604086
  C      -2.234436     -6.142124      2.228896
  N      -3.140735     -6.578720      3.318976
  C      -4.274432     -7.319326      2.695327
  C      -5.526959     -7.072475      3.495877
  N      -5.546113     -5.663300      3.860232
  Mo     -3.861470     -4.744131      4.480555
  N      -2.072085     -5.366990      5.300221
  C      -1.549980     -6.722604      5.186274
  C      -2.441157     -7.506886      4.253601
  H      -1.539802     -7.220906      6.173805
  H      -0.507089     -6.696969      4.824627
  H      -3.213409     -8.019952      4.840090
  H      -1.878834     -8.251637      3.666384
  H      -6.401067     -7.337212      2.886164
  H      -5.562324     -7.710393      4.403113
  H      -4.427382     -6.932027      1.680754
  H      -4.028241     -8.390055      2.630755
  H      -2.095126     -4.469955      0.936947
  H      -3.728938     -5.178032      0.989987
  H      -1.244627     -5.910967      2.644665
  H      -2.129794     -6.959416      1.495072
  C      -2.980921     -2.573347      2.305375
  C      -4.111623     -2.081315      1.333620
  C      -3.984512     -0.646983      0.925519
  S      -3.827590     -0.140071     -0.634670
  C      -3.992465      0.404263      1.983509
  O      -4.023001      0.169164      3.183849
  C      -1.577924     -2.301809      1.750445
  C      -1.287862     -2.420820      0.376670
  C      -0.005766     -2.181568     -0.123187
  C       1.036784     -1.812319      0.731161
  C       0.735519     -1.679254      2.080745
  F       1.723227     -1.319216      2.947246
  C      -0.535131     -1.905083      2.596150
  C      -6.891630     -5.087716      4.183231
  C      -7.194513     -3.825366      3.320324
  C      -7.006608     -2.513901      4.041411
  S      -8.136186     -1.274372      3.913471
  C      -5.851713     -2.333334      4.812147
  O      -4.905318     -3.225111      4.867817
  C      -8.021240     -6.096627      4.076865
  C      -8.476409     -6.731207      5.239912
  C      -9.525284     -7.654335      5.185994
  C     -10.137839     -7.963413      3.969508
  C      -9.670410     -7.324552      2.824845
  F     -10.252913     -7.613318      1.628706
  C      -8.631507     -6.403424      2.850475
  C      -1.498321     -4.665469      6.433960
  C      -2.251187     -5.078700      7.756447
  C      -3.715658     -4.994202      7.520863
  S      -4.436021     -6.254243      6.641871
  C      -4.473650     -3.852597      8.023984
  O      -5.641507     -3.576024      7.748015
  C       0.009329     -4.721197      6.466792
  C       0.687798     -4.438674      5.266267
  C       2.079294     -4.400250      5.221654
  C       2.831757     -4.653440      6.375528
  C       2.143403     -4.932699      7.550580
  F       2.854859     -5.175253      8.684827
  C       0.752562     -4.972197      7.625756
  H      -3.100804     -1.983006      3.222208
  H      -5.056956     -2.191591      1.888712
  H      -4.152174     -2.705498      0.432222
  H      -3.961996      1.446780      1.590035
  H      -2.076448     -2.675159     -0.332029
  H       0.183301     -2.281365     -1.193533
  H       2.046999     -1.619133      0.368529
  H      -0.675817     -1.762722      3.665867
  H      -6.865907     -4.783865      5.243231
  H      -6.545858     -3.855198      2.427080
  H      -8.233514     -3.847014      2.972897
  H      -5.678015     -1.405361      5.365091
  H      -8.006211     -6.490709      6.195916
  H      -9.874456     -8.135155      6.101609
  H     -10.961588     -8.674889      3.900556
  H      -8.314830     -5.934520      1.916831
  H      -1.781105     -3.589026      6.319962
  H      -1.953038     -6.109340      8.004202
  H      -1.944659     -4.396614      8.566123
  H      -3.897810     -3.204642      8.732326
  H       0.100347     -4.216875      4.372522
  H       2.583010     -4.156501      4.282922
  H       3.922015     -4.627218      6.374010
  H       0.283048     -5.190724      8.585718
  N      -2.518441     -3.004441      4.911963
  H      -1.910526     -2.182881      5.044648
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.205769339731
  N      -3.181414     -3.981291      2.634316
  C      -2.835265     -4.919689      1.578877
  C      -2.223644     -6.140871      2.218497
  N      -3.132525     -6.571080      3.310567
  C      -4.274389     -7.305480      2.694150
  C      -5.520547     -7.047806      3.493919
  N      -5.544264     -5.634415      3.838691
  Mo     -3.847574     -4.708344      4.465116
  N      -2.049426     -5.366217      5.306382
  C      -1.550936     -6.730012      5.182396
  C      -2.447987     -7.503173      4.249099
  H      -1.549249     -7.233557      6.167882
  H      -0.506151     -6.716631      4.824764
  H      -3.231302     -8.006059      4.830279
  H      -1.895588     -8.257187      3.664024
  H      -6.394335     -7.320051      2.886832
  H      -5.558967     -7.679756      4.405572
  H      -4.424151     -6.924126      1.676904
  H      -4.030562     -8.377289      2.635200
  H      -2.089005     -4.486734      0.899764
  H      -3.719707     -5.194829      0.966433
  H      -1.236438     -5.906804      2.638455
  H      -2.117058     -6.967460      1.494701
  C      -2.973340     -2.577442      2.291491
  C      -4.132934     -2.072250      1.356609
  C      -4.031226     -0.633584      0.968070
  S      -3.912402     -0.088657     -0.579063
  C      -4.031501      0.402379      2.050685
  O      -4.041451      0.142188      3.242742
  C      -1.586754     -2.300511      1.718622
  C      -1.310286     -2.376893      0.340724
  C      -0.028052     -2.135888     -0.156770
  C       1.024212     -1.811226      0.704800
  C       0.732760     -1.722934      2.060349
  F       1.731987     -1.410127      2.932637
  C      -0.538207     -1.948206      2.574723
  C      -6.896682     -5.066300      4.148905
  C      -7.217195     -3.827021      3.263445
  C      -7.052869     -2.503852      3.965005
  S      -8.191480     -1.276431      3.820624
  C      -5.904065     -2.309660      4.743856
  O      -4.950019     -3.184978      4.816402
  C      -8.013504     -6.091946      4.066541
  C      -8.452480     -6.713583      5.242668
  C      -9.486768     -7.653253      5.210922
  C     -10.101259     -7.993029      4.004164
  C      -9.650900     -7.365920      2.846492
  F     -10.236985     -7.684065      1.659522
  C      -8.627579     -6.428053      2.849896
  C      -1.473765     -4.682147      6.437114
  C      -2.244658     -5.060673      7.765916
  C      -3.701173     -4.953656      7.519399
  S      -4.435895     -6.197796      6.637498
  C      -4.435106     -3.783119      8.004002
  O      -5.596266     -3.488941      7.731218
  C       0.031420     -4.757640      6.485393
  C       0.728330     -4.473852      5.295514
  C       2.120388     -4.445024      5.272469
  C       2.854429     -4.709988      6.435126
  C       2.147677     -4.990343      7.597843
  F       2.841888     -5.246007      8.740325
  C       0.756329     -5.019050      7.653033
  H      -3.074787     -2.008554      3.223657
  H      -5.060763     -2.201781      1.936086
  H      -4.195346     -2.683970      0.447400
  H      -4.020030      1.451793      1.673498
  H      -2.108972     -2.598254     -0.368449
  H       0.154784     -2.199882     -1.230976
  H       2.035056     -1.619749      0.343136
  H      -0.676905     -1.849325      3.650330
  H      -6.871404     -4.745104      5.203532
  H      -6.567037     -3.861512      2.371468
  H      -8.254208     -3.871055      2.910925
  H      -5.740634     -1.377577      5.294827
  H      -7.978999     -6.449199      6.190740
  H      -9.823364     -8.123538      6.136745
  H     -10.914125     -8.718269      3.952025
  H      -8.324287     -5.968478      1.907198
  H      -1.746320     -3.603011      6.310444
  H      -1.968074     -6.093565      8.030973
  H      -1.923050     -4.373255      8.564934
  H      -3.838808     -3.139761      8.700180
  H       0.153123     -4.244268      4.395581
  H       2.639913     -4.199320      4.343335
  H       3.944734     -4.692294      6.449490
  H       0.268702     -5.239100      8.603613
  N      -2.538582     -2.960596      4.968073
  H      -1.954378     -2.126070      5.125168
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.216767721018
  N      -3.165121     -3.985734      2.598984
  C      -2.827792     -4.926479      1.551580
  C      -2.214457     -6.141425      2.202024
  N      -3.126245     -6.566014      3.294870
  C      -4.275575     -7.293731      2.685425
  C      -5.514258     -7.026211      3.488989
  N      -5.540424     -5.609316      3.815696
  Mo     -3.832397     -4.677795      4.441821
  N      -2.028851     -5.368587      5.297122
  C      -1.549243     -6.737759      5.167226
  C      -2.454729     -7.501651      4.236090
  H      -1.551479     -7.243346      6.152023
  H      -0.503970     -6.735915      4.810642
  H      -3.246636     -7.994840      4.814277
  H      -1.911797     -8.264679      3.653845
  H      -6.389417     -7.306083      2.887175
  H      -5.552977     -7.652441      4.404665
  H      -4.424581     -6.917597      1.666253
  H      -4.035376     -8.366653      2.630231
  H      -2.084914     -4.498461      0.862936
  H      -3.711281     -5.207517      0.940099
  H      -1.230543     -5.903450      2.626687
  H      -2.104394     -6.975307      1.486864
  C      -2.967534     -2.583713      2.281227
  C      -4.149353     -2.057294      1.382178
  C      -4.061871     -0.613261      1.022147
  S      -3.970607     -0.026329     -0.509015
  C      -4.051993      0.399453      2.132697
  O      -4.045696      0.110042      3.316115
  C      -1.593077     -2.299912      1.694521
  C      -1.330131     -2.327758      0.314166
  C      -0.047071     -2.085521     -0.179836
  C       1.014209     -1.811985      0.687951
  C       0.733803     -1.774873      2.048257
  F       1.745496     -1.515803      2.924122
  C      -0.537423     -1.999745      2.561584
  C      -6.898000     -5.049879      4.116264
  C      -7.235926     -3.835236      3.206850
  C      -7.091990     -2.502054      3.890964
  S      -8.241673     -1.287787      3.733240
  C      -5.949042     -2.297284      4.677214
  O      -4.988555     -3.158605      4.760155
  C      -8.003994     -6.090322      4.063589
  C      -8.423996     -6.695045      5.255081
  C      -9.444978     -7.648758      5.251508
  C     -10.065488     -8.020583      4.057986
  C      -9.635215     -7.409374      2.884590
  F     -10.228479     -7.758276      1.710036
  C      -8.626009     -6.457224      2.860121
  C      -1.455639     -4.692642      6.419485
  C      -2.242444     -5.029364      7.758731
  C      -3.690091     -4.907830      7.505115
  S      -4.436478     -6.140840      6.626699
  C      -4.408074     -3.712251      7.966164
  O      -5.566154     -3.414621      7.697084
  C       0.046924     -4.786534      6.492326
  C       0.769276     -4.512076      5.315871
  C       2.161288     -4.493891      5.322489
  C       2.869573     -4.760530      6.499843
  C       2.137986     -5.031715      7.648397
  F       2.807102     -5.290432      8.805105
  C       0.746378     -5.048874      7.674997
  H      -3.049260     -2.038762      3.229883
  H      -5.061778     -2.203797      1.980928
  H      -4.231895     -2.652764      0.463537
  H      -4.048659      1.456608      1.777003
  H      -2.138742     -2.511114     -0.394478
  H       0.130187     -2.108728     -1.256474
  H       2.025535     -1.622392      0.327281
  H      -0.678122     -1.951808      3.640929
  H      -6.871347     -4.709014      5.164361
  H      -6.585804     -3.875106      2.315121
  H      -8.271028     -3.900994      2.851535
  H      -5.798457     -1.362891      5.229340
  H      -7.944622     -6.405956      6.192693
  H      -9.766630     -8.105196      6.189275
  H     -10.868423     -8.757653      4.027383
  H      -8.338757     -6.010428      1.906592
  H      -1.721044     -3.610327      6.270970
  H      -1.981399     -6.061194      8.043472
  H      -1.906871     -4.331654      8.542095
  H      -3.797220     -3.064279      8.645032
  H       0.213303     -4.282002      4.404463
  H       2.702596     -4.255040      4.404785
  H       3.959227     -4.751480      6.535927
  H       0.236224     -5.262481      8.614735
  N      -2.577121     -2.933211      5.013729
  H      -2.028114     -2.082658      5.204007
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.223162428354
  N      -3.154931     -3.975627      2.567644
  C      -2.815174     -4.914569      1.525526
  C      -2.201126     -6.126629      2.182581
  N      -3.119616     -6.552623      3.269810
  C      -4.273666     -7.275683      2.664441
  C      -5.504510     -7.007267      3.479900
  N      -5.536420     -5.588161      3.789447
  Mo     -3.822330     -4.649559      4.409564
  N      -2.016782     -5.360762      5.277379
  C      -1.545380     -6.730101      5.136932
  C      -2.457478     -7.490327      4.210211
  H      -1.545071     -7.237354      6.120412
  H      -0.500367     -6.732797      4.778991
  H      -3.253657     -7.978091      4.786806
  H      -1.920059     -8.258762      3.630116
  H      -6.382531     -7.299389      2.888232
  H      -5.534146     -7.628311      4.399398
  H      -4.426980     -6.901559      1.645374
  H      -4.034147     -8.348633      2.608076
  H      -2.076197     -4.485195      0.831719
  H      -3.695864     -5.200679      0.913179
  H      -1.223978     -5.881184      2.617556
  H      -2.079374     -6.963408      1.473054
  C      -2.972716     -2.572824      2.253092
  C      -4.160981     -2.043093      1.361911
  C      -4.076887     -0.598307      1.013190
  S      -3.978204      0.005773     -0.510222
  C      -4.075207      0.403619      2.134992
  O      -4.077643      0.102946      3.315584
  C      -1.599964     -2.284399      1.668553
  C      -1.332679     -2.281891      0.290806
  C      -0.042726     -2.044786     -0.187474
  C       1.015866     -1.810994      0.693675
  C       0.730920     -1.808429      2.053426
  F       1.743513     -1.590784      2.939326
  C      -0.546212     -2.026924      2.553444
  C      -6.895888     -5.038084      4.092279
  C      -7.255676     -3.844921      3.166281
  C      -7.127129     -2.505666      3.841160
  S      -8.287268     -1.303622      3.679631
  C      -5.987811     -2.293940      4.632885
  O      -5.021681     -3.145869      4.711945
  C      -7.993801     -6.089331      4.078934
  C      -8.382328     -6.678531      5.288290
  C      -9.392008     -7.642754      5.322266
  C     -10.033012     -8.041164      4.148857
  C      -9.635423     -7.444285      2.957044
  F     -10.249860     -7.818342      1.801454
  C      -8.638486     -6.481251      2.895696
  C      -1.442431     -4.708116      6.409907
  C      -2.243093     -5.033468      7.748878
  C      -3.683768     -4.889524      7.481893
  S      -4.446634     -6.102209      6.592176
  C      -4.385438     -3.676367      7.927344
  O      -5.543618     -3.373654      7.665054
  C       0.058091     -4.819883      6.507330
  C       0.808967     -4.528840      5.353320
  C       2.200104     -4.522683      5.391386
  C       2.880048     -4.818023      6.577513
  C       2.121517     -5.105988      7.703820
  F       2.762436     -5.394656      8.869068
  C       0.730051     -5.111122      7.699135
  H      -3.048215     -2.035795      3.204453
  H      -5.068560     -2.197090      1.964442
  H      -4.246437     -2.635808      0.441811
  H      -4.068285      1.462947      1.786971
  H      -2.141303     -2.437575     -0.423610
  H       0.142605     -2.041188     -1.262542
  H       2.031378     -1.627372      0.343335
  H      -0.702371     -2.014814      3.631501
  H      -6.860140     -4.677979      5.133584
  H      -6.609565     -3.885472      2.271684
  H      -8.290201     -3.929999      2.813804
  H      -5.851061     -1.361305      5.191455
  H      -7.885967     -6.369573      6.210068
  H      -9.688706     -8.086515      6.273669
  H     -10.827703     -8.787039      4.147311
  H      -8.378022     -6.045880      1.929835
  H      -1.693198     -3.624409      6.267820
  H      -1.999148     -6.068889      8.036734
  H      -1.895921     -4.339418      8.529639
  H      -3.760469     -3.026037      8.591025
  H       0.276489     -4.279257      4.433881
  H       2.764479     -4.271398      4.491775
  H       3.968204     -4.819493      6.636910
  H       0.197411     -5.340119      8.621694
  N      -2.656128     -2.900346      5.045848
  H      -2.161949     -2.025159      5.272372
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.229961687206
  N      -3.148080     -3.968458      2.540304
  C      -2.806561     -4.905896      1.499124
  C      -2.194204     -6.117780      2.159061
  N      -3.118252     -6.544632      3.241646
  C      -4.277731     -7.261285      2.639498
  C      -5.499960     -6.991254      3.467489
  N      -5.534564     -5.570337      3.764178
  Mo     -3.812779     -4.626773      4.373217
  N      -2.007988     -5.356288      5.249000
  C      -1.543101     -6.726675      5.103495
  C      -2.463331     -7.484301      4.182624
  H      -1.537858     -7.233491      6.087141
  H      -0.499074     -6.735435      4.741829
  H      -3.262304     -7.966035      4.760118
  H      -1.931377     -8.259006      3.605485
  H      -6.382214     -7.293141      2.886261
  H      -5.520171     -7.609272      4.389274
  H      -4.435391     -6.887555      1.621015
  H      -4.041186     -8.334988      2.580502
  H      -2.071528     -4.475161      0.801498
  H      -3.686188     -5.194021      0.886235
  H      -1.222960     -5.865911      2.602970
  H      -2.062565     -6.956436      1.453735
  C      -2.975984     -2.561767      2.228908
  C      -4.168798     -2.026462      1.346895
  C      -4.083726     -0.579143      1.013286
  S      -3.978725      0.043975     -0.502855
  C      -4.087023      0.408446      2.146757
  O      -4.098727      0.094861      3.324911
  C      -1.601627     -2.270308      1.649638
  C      -1.324658     -2.236481      0.275868
  C      -0.025849     -2.004793     -0.182223
  C       1.025652     -1.810906      0.715557
  C       0.730559     -1.842634      2.073204
  F       1.740179     -1.665205      2.971106
  C      -0.553875     -2.055373      2.555293
  C      -6.894535     -5.028399      4.070386
  C      -7.273555     -3.855220      3.127591
  C      -7.156866     -2.510121      3.794135
  S      -8.325985     -1.318947      3.631907
  C      -6.019201     -2.294690      4.590727
  O      -5.050271     -3.141887      4.659715
  C      -7.983210     -6.090225      4.096496
  C      -8.340260     -6.661926      5.323735
  C      -9.337678     -7.636478      5.396092
  C      -9.997995     -8.063144      4.243526
  C      -9.632686     -7.482973      3.033378
  F     -10.266829     -7.883840      1.897620
  C      -8.648727     -6.509524      2.934378
  C      -1.432869     -4.713395      6.385423
  C      -2.244987     -5.023543      7.728729
  C      -3.681122     -4.864347      7.458415
  S      -4.459383     -6.060230      6.560142
  C      -4.369630     -3.637157      7.890494
  O      -5.530891     -3.335195      7.639811
  C       0.066003     -4.842506      6.508369
  C       0.846874     -4.546560      5.376172
  C       2.236797     -4.553874      5.447298
  C       2.886422     -4.867728      6.644946
  C       2.099467     -5.161287      7.749897
  F       2.709661     -5.469340      8.926306
  C       0.708745     -5.152986      7.711837
  H      -3.044140     -2.033438      3.185188
  H      -5.072488     -2.187554      1.952965
  H      -4.258384     -2.614477      0.424112
  H      -4.075013      1.471001      1.809087
  H      -2.130468     -2.363553     -0.447076
  H       0.172307     -1.974032     -1.254566
  H       2.046867     -1.632688      0.379258
  H      -0.732890     -2.077859      3.630824
  H      -6.850927     -4.649321      5.104263
  H      -6.631404     -3.897148      2.230145
  H      -8.307551     -3.956861      2.778142
  H      -5.895337     -1.365866      5.158663
  H      -7.828017     -6.331590      6.229266
  H      -9.609690     -8.065977      6.361244
  H     -10.783878     -8.817730      4.271668
  H      -8.414778     -6.087820      1.955815
  H      -1.668318     -3.630977      6.241085
  H      -2.013570     -6.060085      8.022152
  H      -1.884765     -4.329012      8.502598
  H      -3.731124     -2.979102      8.533283
  H       0.340857     -4.284095      4.445915
  H       2.825826     -4.298857      4.565061
  H       3.972840     -4.880011      6.728819
  H       0.153258     -5.388477      8.618768
  N      -2.741369     -2.899519      5.069255
  H      -2.312791     -2.003539      5.340162
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.238197540270
  N      -3.146726     -3.960479      2.522302
  C      -2.803034     -4.892950      1.476646
  C      -2.190896     -6.106517      2.133933
  N      -3.118434     -6.536378      3.212070
  C      -4.282336     -7.247790      2.613324
  C      -5.495529     -6.977631      3.454620
  N      -5.532410     -5.555199      3.741799
  Mo     -3.803420     -4.606515      4.338119
  N      -2.000739     -5.352921      5.216730
  C      -1.539964     -6.723746      5.068267
  C      -2.468333     -7.478666      4.152614
  H      -1.528571     -7.229579      6.052344
  H      -0.497232     -6.738118      4.702333
  H      -3.268807     -7.955999      4.731350
  H      -1.940776     -8.258222      3.577613
  H      -6.382150     -7.288130      2.883619
  H      -5.505784     -7.594320      4.377365
  H      -4.445316     -6.874400      1.595623
  H      -4.048361     -8.322196      2.551341
  H      -2.073297     -4.456911      0.776920
  H      -3.682421     -5.180832      0.863392
  H      -1.224766     -5.848537      2.585055
  H      -2.050386     -6.944850      1.430346
  C      -2.981397     -2.547488      2.213023
  C      -4.176931     -2.004305      1.341582
  C      -4.083421     -0.554451      1.022300
  S      -3.971185      0.084175     -0.489164
  C      -4.084021      0.418604      2.164557
  O      -4.103181      0.094403      3.341884
  C      -1.603887     -2.259028      1.637131
  C      -1.316856     -2.200590      0.267954
  C      -0.008638     -1.979416     -0.170824
  C       1.034711     -1.823927      0.742077
  C       0.729113     -1.883212      2.097225
  F       1.735813     -1.744197      3.004673
  C      -0.562618     -2.085082      2.562238
  C      -6.892844     -5.022743      4.052107
  C      -7.289479     -3.867053      3.094412
  C      -7.183999     -2.516914      3.755327
  S      -8.362535     -1.337062      3.595495
  C      -6.045879     -2.299083      4.555022
  O      -5.076388     -3.144562      4.607348
  C      -7.971741     -6.094527      4.113015
  C      -8.300191     -6.649830      5.355719
  C      -9.285240     -7.633738      5.462695
  C      -9.961932     -8.086349      4.329451
  C      -9.626138     -7.521808      3.103508
  F     -10.276839     -7.947100      1.986148
  C      -8.655005     -6.538960      2.970704
  C      -1.425157     -4.713341      6.354566
  C      -2.246370     -5.004046      7.706104
  C      -3.678018     -4.831657      7.436397
  S      -4.470984     -6.014974      6.535143
  C      -4.355516     -3.591342      7.852149
  O      -5.520291     -3.293001      7.610253
  C       0.072165     -4.858480      6.502865
  C       0.882215     -4.566859      5.390900
  C       2.270290     -4.587449      5.494451
  C       2.889828     -4.910437      6.704932
  C       2.075290     -5.200507      7.790657
  F       2.654417     -5.518678      8.979545
  C       0.686127     -5.178720      7.719521
  H      -3.038592     -2.027058      3.174361
  H      -5.077113     -2.168390      1.951859
  H      -4.273632     -2.588031      0.416782
  H      -4.061946      1.483816      1.836338
  H      -2.119614     -2.300321     -0.462441
  H       0.203384     -1.926800     -1.239697
  H       2.061891     -1.654938      0.419144
  H      -0.768050     -2.136719      3.633637
  H      -6.844048     -4.627613      5.079088
  H      -6.651373     -3.909034      2.194054
  H      -8.322830     -3.983997      2.748067
  H      -5.933785     -1.374977      5.133038
  H      -7.774714     -6.299852      6.246212
  H      -9.534744     -8.049913      6.439656
  H     -10.738829     -8.848764      4.384338
  H      -8.445435     -6.130303      1.981152
  H      -1.645813     -3.633943      6.202101
  H      -2.025558     -6.040256      8.006973
  H      -1.871912     -4.306111      8.469486
  H      -3.707158     -2.923592      8.474285
  H       0.404057     -4.298232      4.448214
  H       2.883450     -4.335926      4.628176
  H       3.973980     -4.933010      6.812542
  H       0.109355     -5.413329      8.612907
  N      -2.832001     -2.927035      5.077587
  H      -2.482195     -2.015085      5.396993
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.246975624483
  N      -3.152220     -3.956289      2.527675
  C      -2.806554     -4.878699      1.466931
  C      -2.192638     -6.097378      2.111469
  N      -3.120837     -6.532677      3.184702
  C      -4.287712     -7.239393      2.587328
  C      -5.492655     -6.971106      3.441000
  N      -5.528718     -5.547038      3.725478
  Mo     -3.793620     -4.599503      4.311044
  N      -1.996814     -5.355225      5.181896
  C      -1.534306     -6.725647      5.035258
  C      -2.471255     -7.478816      4.124471
  H      -1.513801     -7.228768      6.020652
  H      -0.493749     -6.744221      4.663035
  H      -3.270959     -7.953531      4.706030
  H      -1.946365     -8.261203      3.550434
  H      -6.383871     -7.286121      2.878163
  H      -5.493664     -7.589001      4.362759
  H      -4.456279     -6.863828      1.571361
  H      -4.056872     -8.314598      2.520176
  H      -2.083632     -4.431982      0.768678
  H      -3.687883     -5.161469      0.854100
  H      -1.229566     -5.835136      2.566639
  H      -2.045516     -6.931317      1.404730
  C      -2.988669     -2.532646      2.214381
  C      -4.184240     -1.983694      1.352918
  C      -4.073424     -0.531516      1.042467
  S      -3.952091      0.111259     -0.471719
  C      -4.063266      0.430658      2.184942
  O      -4.088821      0.103760      3.365998
  C      -1.606231     -2.253877      1.636164
  C      -1.312725     -2.184336      0.270083
  C       0.003474     -1.976525     -0.156360
  C       1.039986     -1.847839      0.766362
  C       0.728064     -1.920701      2.120830
  F       1.734179     -1.807261      3.031784
  C      -0.568490     -2.109639      2.575079
  C      -6.887354     -5.021904      4.042056
  C      -7.293697     -3.873243      3.076252
  C      -7.191856     -2.521507      3.739879
  S      -8.375087     -1.347638      3.588805
  C      -6.049608     -2.309356      4.541323
  O      -5.086239     -3.162606      4.565934
  C      -7.960287     -6.099667      4.125614
  C      -8.267404     -6.644923      5.378606
  C      -9.244482     -7.634600      5.509725
  C      -9.934478     -8.102881      4.390026
  C      -9.620588     -7.548023      3.153714
  F     -10.284051     -7.987607      2.049330
  C      -8.657549     -6.559280      2.997697
  C      -1.424029     -4.704844      6.318988
  C      -2.250901     -4.975909      7.681829
  C      -3.679210     -4.799354      7.415604
  S      -4.479822     -5.981801      6.520364
  C      -4.356081     -3.551656      7.810152
  O      -5.526252     -3.266664      7.569341
  C       0.073283     -4.858049      6.489875
  C       0.907166     -4.580639      5.392994
  C       2.293671     -4.610619      5.523264
  C       2.888692     -4.928288      6.747179
  C       2.051668     -5.204855      7.819926
  F       2.604283     -5.518711      9.021858
  C       0.664113     -5.173764      7.720519
  H      -3.032675     -2.014370      3.178984
  H      -5.082298     -2.144000      1.967884
  H      -4.290460     -2.566051      0.428392
  H      -4.025790      1.496636      1.861435
  H      -2.113761     -2.264963     -0.464550
  H       0.226496     -1.913125     -1.222597
  H       2.071811     -1.689380      0.451870
  H      -0.799184     -2.177982      3.642596
  H      -6.835464     -4.618590      5.064686
  H      -6.659105     -3.912612      2.173371
  H      -8.326990     -3.997580      2.732633
  H      -5.943179     -1.392002      5.130941
  H      -7.731638     -6.283420      6.258552
  H      -9.477163     -8.042538      6.494408
  H     -10.705519     -8.869966      4.463475
  H      -8.466521     -6.159268      2.000711
  H      -1.634514     -3.631946      6.150770
  H      -2.033198     -6.008716      7.992556
  H      -1.867453     -4.268974      8.431761
  H      -3.708475     -2.866747      8.412917
  H       0.454825     -4.316439      4.436732
  H       2.926621     -4.371217      4.668097
  H       3.970781     -4.957559      6.874049
  H       0.071879     -5.399502      8.605859
  N      -2.912329     -3.003571      5.060678
  H      -2.648483     -2.086464      5.431671
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.254695121044
  N      -3.151704     -3.937291      2.516338
  C      -2.801343     -4.855005      1.451872
  C      -2.188757     -6.076525      2.094209
  N      -3.121582     -6.516091      3.161438
  C      -4.290432     -7.219214      2.565750
  C      -5.487621     -6.955399      3.432013
  N      -5.529984     -5.530185      3.708350
  Mo     -3.787844     -4.570501      4.283778
  N      -1.990916     -5.343469      5.158494
  C      -1.532457     -6.714494      5.007187
  C      -2.476991     -7.464351      4.100692
  H      -1.505765     -7.218798      5.991921
  H      -0.493497     -6.737034      4.630067
  H      -3.278138     -7.935125      4.683390
  H      -1.956241     -8.250693      3.528029
  H      -6.381429     -7.280642      2.878491
  H      -5.477457     -7.572292      4.354351
  H      -4.464456     -6.842296      1.551278
  H      -4.059860     -8.294537      2.494123
  H      -2.081663     -4.401533      0.754460
  H      -3.681429     -5.136574      0.837101
  H      -1.231255     -5.809097      2.557905
  H      -2.031526     -6.908770      1.387830
  C      -2.991109     -2.509926      2.199334
  C      -4.182778     -1.960882      1.335584
  C      -4.064333     -0.508289      1.030106
  S      -3.925806      0.139177     -0.482512
  C      -4.062292      0.448211      2.174165
  O      -4.102493      0.118557      3.355458
  C      -1.602547     -2.237567      1.631418
  C      -1.296468     -2.152645      0.270374
  C       0.028329     -1.959003     -0.138096
  C       1.055010     -1.862433      0.797987
  C       0.730430     -1.954778      2.148969
  F       1.731853     -1.873518      3.067965
  C      -0.572951     -2.130237      2.587060
  C      -6.892313     -5.018326      4.025891
  C      -7.318748     -3.890156      3.044221
  C      -7.234921     -2.532974      3.700153
  S      -8.430169     -1.374232      3.550565
  C      -6.093372     -2.315199      4.506670
  O      -5.127302     -3.161248      4.514759
  C      -7.952196     -6.106989      4.141354
  C      -8.232417     -6.636232      5.407674
  C      -9.194214     -7.636207      5.570430
  C      -9.896278     -8.130851      4.469418
  C      -9.610252     -7.591114      3.219762
  F     -10.286082     -8.055781      2.133166
  C      -8.662690     -6.592384      3.032674
  C      -1.416713     -4.700807      6.296506
  C      -2.249149     -4.962319      7.667197
  C      -3.674678     -4.769468      7.410007
  S      -4.492219     -5.932215      6.504519
  C      -4.335581     -3.512240      7.804841
  O      -5.508691     -3.223346      7.582372
  C       0.077409     -4.874631      6.484344
  C       0.932008     -4.600753      5.403269
  C       2.316236     -4.650269      5.554921
  C       2.888841     -4.983751      6.785032
  C       2.031985     -5.257647      7.842707
  F       2.561249     -5.587690      9.050617
  C       0.646847     -5.207760      7.721245
  H      -3.032242     -1.993825      3.164689
  H      -5.082020     -2.121156      1.948406
  H      -4.287504     -2.544488      0.411638
  H      -4.014343      1.514585      1.854108
  H      -2.092952     -2.211235     -0.471312
  H       0.265811     -1.881444     -1.200270
  H       2.092463     -1.715151      0.496599
  H      -0.828509     -2.219610      3.647625
  H      -6.839722     -4.597515      5.041007
  H      -6.685632     -3.927918      2.140255
  H      -8.350085     -4.034172      2.702190
  H      -6.002623     -1.404205      5.109183
  H      -7.686850     -6.254604      6.273004
  H      -9.405658     -8.031238      6.565097
  H     -10.656041     -8.906437      4.567340
  H      -8.494480     -6.205449      2.026434
  H      -1.611311     -3.629960      6.125530
  H      -2.040713     -5.997296      7.975770
  H      -1.849345     -4.258698      8.411339
  H      -3.672236     -2.824686      8.386844
  H       0.501147     -4.325518      4.440439
  H       2.966575     -4.414175      4.712380
  H       3.968514     -5.027864      6.927247
  H       0.039712     -5.434119      8.596006
  N      -2.998220     -3.033383      5.058740
  H      -2.822448     -2.116633      5.474187
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.263361082541
  N      -3.148766     -3.908414      2.537635
  C      -2.793481     -4.823975      1.462178
  C      -2.184377     -6.053713      2.095965
  N      -3.120139     -6.498661      3.156024
  C      -4.287563     -7.199025      2.556885
  C      -5.482168     -6.945326      3.428316
  N      -5.534690     -5.516887      3.706988
  Mo     -3.780798     -4.545450      4.281845
  N      -1.987440     -5.330763      5.157530
  C      -1.527561     -6.702820      5.006539
  C      -2.476589     -7.447871      4.098826
  H      -1.495318     -7.210249      5.990080
  H      -0.490570     -6.726294      4.624436
  H      -3.277813     -7.915591      4.684325
  H      -1.957123     -8.235745      3.526678
  H      -6.375549     -7.278113      2.878227
  H      -5.461832     -7.563307      4.349667
  H      -4.465849     -6.814931      1.545765
  H      -4.056480     -8.274384      2.477083
  H      -2.073730     -4.362620      0.771619
  H      -3.675118     -5.097297      0.846444
  H      -1.230129     -5.784272      2.566231
  H      -2.017929     -6.878938      1.383366
  C      -2.982594     -2.478247      2.202052
  C      -4.167197     -1.947868      1.326197
  C      -4.046554     -0.496868      1.002195
  S      -3.892326      0.125256     -0.522699
  C      -4.058042      0.474634      2.127451
  O      -4.113087      0.162962      3.314681
  C      -1.586921     -2.218515      1.641199
  C      -1.277826     -2.144173      0.279661
  C       0.049960     -1.964363     -0.129396
  C       1.075220     -1.871307      0.808586
  C       0.748473     -1.956015      2.160982
  F       1.751788     -1.876752      3.077654
  C      -0.556084     -2.119757      2.598499
  C      -6.904650     -5.020843      4.020501
  C      -7.342124     -3.905039      3.025742
  C      -7.277511     -2.542782      3.672094
  S      -8.477175     -1.393706      3.517821
  C      -6.134095     -2.321283      4.485348
  O      -5.171252     -3.162562      4.474962
  C      -7.955223     -6.117220      4.148059
  C      -8.224011     -6.639662      5.420815
  C      -9.176167     -7.647836      5.596468
  C      -9.880403     -8.157208      4.502307
  C      -9.606153     -7.623517      3.247150
  F     -10.283833     -8.102214      2.167198
  C      -8.668178     -6.617268      3.047285
  C      -1.419366     -4.685902      6.295636
  C      -2.255141     -4.955219      7.673044
  C      -3.681712     -4.752228      7.438267
  S      -4.507572     -5.896316      6.515500
  C      -4.328534     -3.495844      7.853280
  O      -5.505362     -3.201289      7.657172
  C       0.072614     -4.880851      6.483287
  C       0.925178     -4.608523      5.400794
  C       2.310455     -4.679923      5.542997
  C       2.886415     -5.033122      6.767228
  C       2.030875     -5.305775      7.827310
  F       2.561836     -5.655426      9.029367
  C       0.645269     -5.235755      7.713737
  H      -3.027778     -1.948131      3.160377
  H      -5.070167     -2.099979      1.936587
  H      -4.265479     -2.544816      0.410205
  H      -4.004862      1.536938      1.795783
  H      -2.074349     -2.201527     -0.462898
  H       0.290072     -1.894247     -1.191699
  H       2.114790     -1.733105      0.508880
  H      -0.818496     -2.205245      3.656902
  H      -6.860168     -4.588620      5.030606
  H      -6.702178     -3.938900      2.126519
  H      -8.369991     -4.066249      2.679944
  H      -6.054716     -1.415234      5.099766
  H      -7.677047     -6.246898      6.280549
  H      -9.378551     -8.037373      6.595493
  H     -10.632682     -8.939151      4.610174
  H      -8.510173     -6.236959      2.036513
  H      -1.600497     -3.615540      6.125478
  H      -2.045430     -5.993636      7.966148
  H      -1.847404     -4.258355      8.419645
  H      -3.652405     -2.809567      8.421634
  H       0.495542     -4.319615      4.440902
  H       2.958888     -4.446513      4.697904
  H       3.966550     -5.093905      6.901935
  H       0.042771     -5.464891      8.591378
  N      -3.037156     -3.098250      5.040538
  H      -2.946686     -2.191295      5.493322
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.274177377479
  N      -3.132567     -3.868280      2.519283
  C      -2.775876     -4.796559      1.455828
  C      -2.174868     -6.027992      2.101745
  N      -3.117211     -6.472913      3.156774
  C      -4.283815     -7.172120      2.558605
  C      -5.477635     -6.927754      3.435306
  N      -5.548262     -5.497946      3.705924
  Mo     -3.779365     -4.493030      4.280378
  N      -1.978280     -5.309908      5.172328
  C      -1.532158     -6.686248      5.013639
  C      -2.484026     -7.421675      4.102588
  H      -1.503094     -7.201577      5.993561
  H      -0.495690     -6.714320      4.631216
  H      -3.290232     -7.883084      4.687119
  H      -1.969603     -8.213982      3.531719
  H      -6.367703     -7.274384      2.889484
  H      -5.447768     -7.543853      4.358270
  H      -4.465246     -6.786797      1.548369
  H      -4.049077     -8.247150      2.476878
  H      -2.050391     -4.341133      0.766111
  H      -3.655307     -5.070158      0.837915
  H      -1.225368     -5.755630      2.581057
  H      -1.999764     -6.853584      1.390740
  C      -2.962067     -2.446608      2.182685
  C      -4.144913     -1.926418      1.300264
  C      -4.040086     -0.476656      0.967206
  S      -3.882873      0.140972     -0.554710
  C      -4.071673      0.505273      2.090376
  O      -4.134623      0.195619      3.272478
  C      -1.564429     -2.189634      1.637437
  C      -1.249779     -2.104245      0.277178
  C       0.079710     -1.934814     -0.127867
  C       1.105148     -1.864197      0.814052
  C       0.771796     -1.962016      2.163691
  F       1.773603     -1.906397      3.084431
  C      -0.535851     -2.115341      2.596033
  C      -6.932130     -5.024401      4.008538
  C      -7.396455     -3.937548      2.991408
  C      -7.369921     -2.562369      3.605752
  S      -8.586429     -1.435822      3.434046
  C      -6.229915     -2.312356      4.420569
  O      -5.256421     -3.127277      4.421164
  C      -7.963964     -6.135195      4.158100
  C      -8.218845     -6.644150      5.439631
  C      -9.152687     -7.665664      5.633751
  C      -9.853307     -8.202618      4.550825
  C      -9.593586     -7.681406      3.287622
  F     -10.268837     -8.187245      2.218046
  C      -8.674369     -6.662886      3.068843
  C      -1.406801     -4.685603      6.306605
  C      -2.254008     -4.952390      7.684304
  C      -3.679077     -4.724823      7.465673
  S      -4.526176     -5.835726      6.522997
  C      -4.286040     -3.454651      7.903354
  O      -5.454930     -3.126538      7.739342
  C       0.077910     -4.916637      6.495209
  C       0.929252     -4.635111      5.413250
  C       2.313452     -4.733033      5.545932
  C       2.889546     -5.123283      6.759565
  C       2.034135     -5.404768      7.817093
  F       2.565924     -5.790506      9.008708
  C       0.649439     -5.308414      7.713873
  H      -3.012615     -1.915399      3.138844
  H      -5.047637     -2.082302      1.909780
  H      -4.235660     -2.528199      0.386575
  H      -4.025742      1.567522      1.756617
  H      -2.045219     -2.146374     -0.468195
  H       0.321866     -1.855636     -1.189050
  H       2.147324     -1.734474      0.519868
  H      -0.796170     -2.212330      3.651816
  H      -6.897237     -4.572046      5.009962
  H      -6.750552     -3.972677      2.096785
  H      -8.418754     -4.132592      2.644716
  H      -6.171967     -1.402427      5.036608
  H      -7.674254     -6.229562      6.290546
  H      -9.344259     -8.044234      6.639254
  H     -10.591749     -8.995531      4.673238
  H      -8.527815     -6.293729      2.052162
  H      -1.562587     -3.605510      6.144444
  H      -2.057754     -5.998464      7.960961
  H      -1.829220     -4.270355      8.436028
  H      -3.576449     -2.787876      8.455545
  H       0.497218     -4.318538      4.462495
  H       2.960068     -4.491027      4.701279
  H       3.969076     -5.205556      6.887650
  H       0.046881     -5.547186      8.589331
  N      -3.065534     -3.063996      5.073175
  H      -3.037302     -2.160570      5.542942
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.281800392660
  N      -3.108566     -3.839400      2.524902
  C      -2.762557     -4.787144      1.472165
  C      -2.174790     -6.022026      2.125842
  N      -3.119950     -6.462526      3.175989
  C      -4.282741     -7.155893      2.569367
  C      -5.480633     -6.921774      3.441698
  N      -5.565930     -5.491846      3.721463
  Mo     -3.780686     -4.453728      4.305660
  N      -1.985170     -5.306958      5.209619
  C      -1.553678     -6.687290      5.053018
  C      -2.500938     -7.409903      4.130369
  H      -1.533590     -7.208677      6.029495
  H      -0.517313     -6.719373      4.673479
  H      -3.315478     -7.859805      4.712661
  H      -1.990118     -8.208471      3.565036
  H      -6.366889     -7.272587      2.893857
  H      -5.443490     -7.540614      4.362990
  H      -4.463451     -6.756293      1.564374
  H      -4.049437     -8.230758      2.475858
  H      -2.024889     -4.346407      0.786602
  H      -3.645630     -5.050940      0.856997
  H      -1.223518     -5.755828      2.606534
  H      -2.000321     -6.842392      1.408331
  C      -2.920803     -2.427328      2.183809
  C      -4.096912     -1.937755      1.280775
  C      -4.024955     -0.489318      0.928112
  S      -3.865394      0.108562     -0.596467
  C      -4.101451      0.509636      2.039860
  O      -4.179800      0.208965      3.219102
  C      -1.521585     -2.165345      1.651054
  C      -1.209910     -2.085158      0.287620
  C       0.113065     -1.907759     -0.128974
  C       1.146234     -1.819888      0.805629
  C       0.816471     -1.909045      2.155428
  F       1.818674     -1.833284      3.075296
  C      -0.487482     -2.072494      2.595935
  C      -6.958740     -5.034532      4.015477
  C      -7.438848     -3.959915      2.983758
  C      -7.436522     -2.565500      3.552032
  S      -8.654385     -1.447596      3.338950
  C      -6.290243     -2.271548      4.346805
  O      -5.318319     -3.075450      4.375097
  C      -7.980659     -6.153221      4.165353
  C      -8.234151     -6.666146      5.445545
  C      -9.159212     -7.695356      5.636209
  C      -9.853493     -8.237166      4.552564
  C      -9.594723     -7.712387      3.291237
  F     -10.262839     -8.224374      2.219800
  C      -8.684072     -6.687176      3.075117
  C      -1.412228     -4.684256      6.336169
  C      -2.254690     -4.969123      7.711568
  C      -3.679930     -4.722158      7.519092
  S      -4.560984     -5.789509      6.558970
  C      -4.243750     -3.449573      8.000872
  O      -5.399767     -3.078585      7.862128
  C       0.070630     -4.935414      6.506756
  C       0.897078     -4.631867      5.410083
  C       2.281857     -4.747729      5.503285
  C       2.882875     -5.176701      6.692011
  C       2.050298     -5.476644      7.761950
  F       2.607804     -5.899529      8.929578
  C       0.664385     -5.364311      7.698701
  H      -2.995792     -1.882598      3.131237
  H      -5.004916     -2.102642      1.880617
  H      -4.164347     -2.546811      0.370308
  H      -4.078606      1.570396      1.698129
  H      -2.005530     -2.139410     -0.456701
  H       0.344235     -1.835159     -1.192697
  H       2.185543     -1.681688      0.506851
  H      -0.719334     -2.155804      3.657549
  H      -6.932742     -4.572748      5.012786
  H      -6.782793     -4.003717      2.097627
  H      -8.456878     -4.178210      2.637813
  H      -6.238082     -1.339010      4.935009
  H      -7.695132     -6.247467      6.297603
  H      -9.349392     -8.076674      6.640760
  H     -10.585011     -9.036300      4.673012
  H      -8.536866     -6.317249      2.059218
  H      -1.556360     -3.592679      6.184434
  H      -2.059726     -6.023093      7.957519
  H      -1.819458     -4.306536      8.475480
  H      -3.503459     -2.812887      8.550228
  H       0.440640     -4.285329      4.480882
  H       2.905977     -4.489531      4.646050
  H       3.963786     -5.274010      6.792056
  H       0.080773     -5.620410      8.582553
  N      -3.041443     -3.034545      5.093024
  H      -3.058476     -2.123313      5.551727
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.285924157838
  N      -3.094432     -3.819333      2.496348
  C      -2.756821     -4.773018      1.452162
  C      -2.176298     -6.008967      2.110709
  N      -3.127313     -6.450014      3.152007
  C      -4.291975     -7.132497      2.541325
  C      -5.483570     -6.907187      3.427054
  N      -5.577684     -5.481314      3.709462
  Mo     -3.785224     -4.410464      4.285249
  N      -1.997825     -5.300113      5.198775
  C      -1.581936     -6.682330      5.038226
  C      -2.527533     -7.398692      4.108468
  H      -1.568749     -7.207947      6.012008
  H      -0.543690     -6.718447      4.663139
  H      -3.352204     -7.837717      4.684432
  H      -2.020778     -8.206283      3.552143
  H      -6.372764     -7.264579      2.888074
  H      -5.431750     -7.529548      4.345437
  H      -4.478246     -6.717816      1.543522
  H      -4.062571     -8.206669      2.430140
  H      -2.013057     -4.340239      0.766412
  H      -3.640919     -5.031592      0.837421
  H      -1.227405     -5.745856      2.597363
  H      -1.997136     -6.824575      1.388823
  C      -2.896284     -2.409455      2.166802
  C      -4.064996     -1.919138      1.250371
  C      -4.007505     -0.467456      0.913234
  S      -3.835370      0.152747     -0.598038
  C      -4.119823      0.515616      2.040279
  O      -4.220015      0.194989      3.212385
  C      -1.492744     -2.147685      1.650132
  C      -1.164626     -2.052535      0.292173
  C       0.163126     -1.875773     -0.105541
  C       1.185467     -1.801624      0.841679
  C       0.838644     -1.903301      2.185113
  F       1.827261     -1.837597      3.120221
  C      -0.471193     -2.068194      2.608048
  C      -6.970649     -5.035427      4.006066
  C      -7.482475     -3.993957      2.951914
  C      -7.500142     -2.581700      3.475899
  S      -8.729482     -1.483902      3.229717
  C      -6.347647     -2.240287      4.245196
  O      -5.371583     -3.034194      4.295171
  C      -7.973909     -6.165582      4.197218
  C      -8.195308     -6.657681      5.490695
  C      -9.099771     -7.696207      5.718986
  C      -9.806108     -8.269664      4.660752
  C      -9.579393     -7.766320      3.385052
  F     -10.258815     -8.309882      2.336706
  C      -8.689370     -6.732250      3.131742
  C      -1.416141     -4.686139      6.325434
  C      -2.252469     -4.985206      7.701233
  C      -3.673437     -4.714006      7.522091
  S      -4.599760     -5.725572      6.544750
  C      -4.198407     -3.434085      8.029990
  O      -5.346137     -3.029986      7.911700
  C       0.066158     -4.954547      6.504664
  C       0.908638     -4.627395      5.426210
  C       2.289918     -4.763917      5.530597
  C       2.871822     -5.235639      6.711431
  C       2.024557     -5.556195      7.762145
  F       2.563352     -6.020995      8.922288
  C       0.641094     -5.424786      7.688177
  H      -2.986924     -1.868285      3.114014
  H      -4.978245     -2.098959      1.837453
  H      -4.116449     -2.518243      0.332476
  H      -4.103796      1.581138      1.712984
  H      -1.950143     -2.096138     -0.462603
  H       0.406811     -1.792373     -1.165398
  H       2.228319     -1.662848      0.557321
  H      -0.710989     -2.157202      3.668957
  H      -6.940147     -4.547654      4.990922
  H      -6.829288     -4.051754      2.064619
  H      -8.498044     -4.240049      2.618859
  H      -6.307991     -1.286462      4.801194
  H      -7.647075     -6.214250      6.323866
  H      -9.264592     -8.060247      6.734058
  H     -10.522315     -9.077090      4.811079
  H      -8.565937     -6.381437      2.106456
  H      -1.550368     -3.593556      6.184328
  H      -2.066183     -6.045941      7.924943
  H      -1.799791     -4.342871      8.471578
  H      -3.432924     -2.827339      8.579852
  H       0.465325     -4.249014      4.503898
  H       2.926118     -4.489082      4.688202
  H       3.949843     -5.349989      6.820467
  H       0.044105     -5.700190      8.556610
  N      -3.095891     -3.006473      5.085656
  H      -3.189652     -2.097606      5.542497
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.289117646990
  N      -3.081217     -3.797199      2.484992
  C      -2.748727     -4.752624      1.444678
  C      -2.175522     -5.993849      2.100295
  N      -3.131063     -6.442257      3.130367
  C      -4.294604     -7.114042      2.507860
  C      -5.484535     -6.906203      3.401466
  N      -5.587852     -5.487455      3.705767
  Mo     -3.797418     -4.382825      4.280640
  N      -2.028634     -5.295627      5.200285
  C      -1.612822     -6.673990      5.037162
  C      -2.544837     -7.389606      4.092020
  H      -1.607617     -7.205471      6.007823
  H      -0.570113     -6.701684      4.671232
  H      -3.377737     -7.823687      4.659951
  H      -2.032971     -8.202092      3.547320
  H      -6.375981     -7.263260      2.866198
  H      -5.417850     -7.537999      4.312380
  H      -4.486844     -6.672146      1.523023
  H      -4.067955     -8.185485      2.367296
  H      -1.994341     -4.325847      0.765231
  H      -3.633722     -5.001134      0.827933
  H      -1.226637     -5.738848      2.591227
  H      -1.992223     -6.797580      1.365214
  C      -2.867063     -2.389609      2.161017
  C      -4.013677     -1.900860      1.211683
  C      -3.957853     -0.448126      0.876741
  S      -3.750263      0.174726     -0.627366
  C      -4.107808      0.531159      2.004976
  O      -4.237531      0.205329      3.173706
  C      -1.456732     -2.132382      1.663626
  C      -1.114218     -2.035703      0.308607
  C       0.215285     -1.852487     -0.077195
  C       1.229812     -1.768706      0.877993
  C       0.869223     -1.868644      2.216706
  F       1.843265     -1.787159      3.165504
  C      -0.444062     -2.044901      2.627945
  C      -6.978433     -5.045795      4.010033
  C      -7.519696     -4.037483      2.935757
  C      -7.549568     -2.607805      3.407010
  S      -8.793578     -1.534401      3.120903
  C      -6.396032     -2.211031      4.147021
  O      -5.411888     -2.995850      4.236488
  C      -7.968381     -6.181361      4.240787
  C      -8.160366     -6.653738      5.545868
  C      -9.050492     -7.695953      5.809342
  C      -9.772562     -8.293506      4.775729
  C      -9.575246     -7.810187      3.487440
  F     -10.269117     -8.377783      2.461626
  C      -8.699480     -6.773149      3.199396
  C      -1.443782     -4.681701      6.330563
  C      -2.268023     -5.021773      7.696278
  C      -3.688008     -4.736615      7.532787
  S      -4.649261     -5.693974      6.534402
  C      -4.188058     -3.464678      8.084374
  O      -5.327475     -3.030426      7.978330
  C       0.041605     -4.958140      6.501116
  C       0.884111     -4.604226      5.430182
  C       2.263564     -4.763871      5.523880
  C       2.842797     -5.282212      6.686011
  C       1.996012     -5.626221      7.728566
  F       2.532429     -6.136001      8.870552
  C       0.613668     -5.475626      7.664879
  H      -2.985855     -1.840921      3.099675
  H      -4.941424     -2.085468      1.774008
  H      -4.039038     -2.494353      0.289094
  H      -4.085125      1.597680      1.681217
  H      -1.889474     -2.082249     -0.456382
  H       0.465948     -1.769232     -1.135482
  H       2.274027     -1.621470      0.603146
  H      -0.677037     -2.123977      3.691643
  H      -6.939307     -4.529628      4.980356
  H      -6.869651     -4.115299      2.047776
  H      -8.535102     -4.306182      2.621334
  H      -6.368023     -1.227975      4.649409
  H      -7.601336     -6.190881      6.361110
  H      -9.191757     -8.043959      6.833606
  H     -10.478225     -9.104501      4.954199
  H      -8.597796     -6.440270      2.165786
  H      -1.577806     -3.588312      6.204036
  H      -2.080948     -6.089487      7.884823
  H      -1.811679     -4.406736      8.485853
  H      -3.408492     -2.890015      8.648854
  H       0.439535     -4.191372      4.523415
  H       2.899720     -4.472221      4.687462
  H       3.919485     -5.415087      6.787614
  H       0.015897     -5.773665      8.525052
  N      -3.111496     -2.961123      5.081002
  H      -3.256561     -2.045553      5.513440
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.291836518871
  N      -3.066161     -3.780929      2.472786
  C      -2.735330     -4.731835      1.428112
  C      -2.169201     -5.980931      2.076206
  N      -3.132996     -6.437260      3.091766
  C      -4.299146     -7.091587      2.457994
  C      -5.484541     -6.901404      3.365244
  N      -5.591578     -5.490102      3.693791
  Mo     -3.804683     -4.362592      4.258891
  N      -2.062068     -5.292124      5.185644
  C      -1.640364     -6.666908      5.017102
  C      -2.560261     -7.384471      4.059312
  H      -1.639966     -7.205027      5.984456
  H      -0.593552     -6.686493      4.660753
  H      -3.399760     -7.815471      4.619894
  H      -2.041852     -8.201827      3.527700
  H      -6.380869     -7.256046      2.835777
  H      -5.403977     -7.544676      4.266676
  H      -4.498101     -6.619702      1.488482
  H      -4.078444     -8.159623      2.283717
  H      -1.975844     -4.306420      0.753464
  H      -3.620816     -4.970911      0.808662
  H      -1.223140     -5.732435      2.575820
  H      -1.978214     -6.773647      1.330340
  C      -2.841953     -2.371359      2.151603
  C      -3.967770     -1.881060      1.176340
  C      -3.912272     -0.423185      0.861287
  S      -3.665946      0.219797     -0.629860
  C      -4.102116      0.539080      1.995997
  O      -4.274786      0.198420      3.156411
  C      -1.423110     -2.115560      1.675900
  C      -1.059068     -2.017336      0.326652
  C       0.275952     -1.827039     -0.037256
  C       1.274154     -1.733904      0.933767
  C       0.892247     -1.832823      2.266653
  F       1.847863     -1.736532      3.231964
  C      -0.426705     -2.020432      2.656862
  C      -6.978256     -5.050360      4.006064
  C      -7.544854     -4.086157      2.904121
  C      -7.580412     -2.641704      3.324137
  S      -8.835179     -1.591744      2.997677
  C      -6.423833     -2.197071      4.033302
  O      -5.434783     -2.972345      4.161032
  C      -7.952479     -6.188261      4.295262
  C      -8.107901     -6.622412      5.618609
  C      -8.979770     -7.665419      5.935970
  C      -9.719930     -8.302599      4.939125
  C      -9.559419     -7.857301      3.632038
  F     -10.270806     -8.463514      2.640906
  C      -8.702499     -6.820028      3.290969
  C      -1.479107     -4.682323      6.326054
  C      -2.299586     -5.060034      7.680153
  C      -3.716304     -4.754066      7.527431
  S      -4.701855     -5.659482      6.504689
  C      -4.196203     -3.486795      8.107454
  O      -5.326377     -3.025847      8.001570
  C       0.008764     -4.965188      6.491599
  C       0.858221     -4.576660      5.439000
  C       2.235974     -4.757222      5.529749
  C       2.805960     -5.329322      6.670928
  C       1.952881     -5.705826      7.696816
  F       2.479529     -6.267038      8.818835
  C       0.572275     -5.537302      7.634684
  H      -2.984148     -1.817737      3.083132
  H      -4.908275     -2.079301      1.712740
  H      -3.965448     -2.462787      0.245990
  H      -4.079582      1.609174      1.685077
  H      -1.820323     -2.068220     -0.451968
  H       0.542991     -1.743767     -1.091663
  H       2.321455     -1.578412      0.675111
  H      -0.672108     -2.092550      3.717999
  H      -6.929131     -4.497191      4.954175
  H      -6.900841     -4.188177      2.013991
  H      -8.560577     -4.374560      2.609886
  H      -6.402865     -1.186333      4.475866
  H      -7.536464     -6.128034      6.406143
  H      -9.092206     -7.982607      6.973820
  H     -10.411855     -9.115233      5.159787
  H      -8.630167     -6.519445      2.244862
  H      -1.612863     -3.591069      6.214161
  H      -2.120933     -6.134054      7.837241
  H      -1.839570     -4.473912      8.489040
  H      -3.410350     -2.939704      8.689425
  H       0.421011     -4.124115      4.547644
  H       2.879315     -4.441822      4.707720
  H       3.880893     -5.479015      6.769514
  H      -0.030344     -5.864942      8.480307
  N      -3.148909     -2.944174      5.063695
  H      -3.358014     -2.035672      5.484887
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.294480714643
  N      -3.053217     -3.768634      2.465315
  C      -2.721867     -4.711151      1.412312
  C      -2.165000     -5.971720      2.048062
  N      -3.136926     -6.436766      3.049488
  C      -4.309205     -7.071532      2.411452
  C      -5.486285     -6.897242      3.336486
  N      -5.589886     -5.494782      3.691024
  Mo     -3.810786     -4.349876      4.237559
  N      -2.100911     -5.288612      5.164955
  C      -1.668760     -6.659515      4.988509
  C      -2.576031     -7.382700      4.021949
  H      -1.670068     -7.204042      5.952414
  H      -0.618738     -6.669901      4.640766
  H      -3.419858     -7.812928      4.576423
  H      -2.049598     -8.204038      3.503906
  H      -6.390743     -7.244879      2.815018
  H      -5.394024     -7.552596      4.227604
  H      -4.517653     -6.570703      1.458611
  H      -4.096797     -8.135641      2.203916
  H      -1.959062     -4.284633      0.742448
  H      -3.606976     -4.939779      0.788535
  H      -1.221706     -5.732259      2.557213
  H      -1.968105     -6.753437      1.291545
  C      -2.823481     -2.356504      2.146522
  C      -3.929612     -1.861133      1.149924
  C      -3.868052     -0.398068      0.859322
  S      -3.583607      0.267027     -0.617747
  C      -4.089139      0.546747      1.999413
  O      -4.284817      0.192936      3.153428
  C      -1.396832     -2.099895      1.692103
  C      -1.008999     -2.002795      0.349845
  C       0.332108     -1.803560      0.011317
  C       1.310417     -1.697428      1.000631
  C       0.904398     -1.792746      2.327094
  F       1.839734     -1.679258      3.309550
  C      -0.420374     -1.992344      2.692804
  C      -6.974190     -5.055293      4.003417
  C      -7.558598     -4.144717      2.867286
  C      -7.595004     -2.686820      3.232894
  S      -8.860272     -1.662491      2.863072
  C      -6.439225     -2.195652      3.912600
  O      -5.443224     -2.953919      4.091968
  C      -7.930894     -6.194129      4.351980
  C      -8.061167     -6.580411      5.693291
  C      -8.915309     -7.621293      6.063249
  C      -9.662930     -8.304303      5.102415
  C      -9.528923     -7.905637      3.777458
  F     -10.248859     -8.554966      2.820383
  C      -8.690056     -6.871310      3.384606
  C      -1.516658     -4.687187      6.319177
  C      -2.332644     -5.093975      7.661035
  C      -3.746076     -4.763887      7.516381
  S      -4.748794     -5.626970      6.474852
  C      -4.209423     -3.497692      8.113147
  O      -5.331616     -3.015996      8.005592
  C      -0.026516     -4.973700      6.475626
  C       0.828080     -4.551289      5.442068
  C       2.204432     -4.750415      5.527481
  C       2.767142     -5.373970      6.644872
  C       1.909204     -5.782670      7.654820
  F       2.428368     -6.392514      8.754445
  C       0.530565     -5.597603      7.596255
  H      -2.985562     -1.799574      3.072506
  H      -4.881334     -2.072124      1.661441
  H      -3.903040     -2.429818      0.212017
  H      -4.044621      1.620592      1.704723
  H      -1.754509     -2.061208     -0.443235
  H       0.618838     -1.722274     -1.038221
  H       2.360862     -1.533151      0.760112
  H      -0.685976     -2.056257      3.749523
  H      -6.920548     -4.460923      4.923981
  H      -6.919848     -4.276459      1.977139
  H      -8.574296     -4.449561      2.590830
  H      -6.425758     -1.157721      4.284468
  H      -7.486877     -6.049054      6.453717
  H      -9.007950     -7.900108      7.114079
  H     -10.341515     -9.116275      5.363999
  H      -8.640915     -6.608819      2.326697
  H      -1.649947     -3.597780      6.220601
  H      -2.168907     -6.173235      7.795482
  H      -1.868598     -4.534404      8.486698
  H      -3.423832     -2.977158      8.718674
  H       0.398138     -4.060543      4.567597
  H       2.854775     -4.411187      4.720506
  H       3.840589     -5.538480      6.737938
  H      -0.075543     -5.953645      8.427798
  N      -3.186049     -2.920651      5.054083
  H      -3.454153     -2.021018      5.462430
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.296881343930
  N      -3.046503     -3.756740      2.477439
  C      -2.712457     -4.687879      1.410939
  C      -2.163566     -5.961434      2.027576
  N      -3.139580     -6.437571      3.016649
  C      -4.318384     -7.053707      2.380172
  C      -5.484160     -6.896071      3.323661
  N      -5.581735     -5.502207      3.709341
  Mo     -3.812059     -4.345698      4.232662
  N      -2.136631     -5.285065      5.149260
  C      -1.688957     -6.651789      4.963414
  C      -2.584637     -7.381498      3.992282
  H      -1.686158     -7.201744      5.924097
  H      -0.637911     -6.651042      4.619628
  H      -3.429181     -7.814597      4.543133
  H      -2.049020     -8.203508      3.484047
  H      -6.396395     -7.232596      2.808564
  H      -5.383606     -7.565980      4.202497
  H      -4.538593     -6.526296      1.444279
  H      -4.114584     -8.113539      2.141701
  H      -1.949452     -4.254708      0.746641
  H      -3.597336     -4.905472      0.782948
  H      -1.222313     -5.731569      2.545129
  H      -1.962995     -6.731317      1.259792
  C      -2.813698     -2.342736      2.152540
  C      -3.897559     -1.850309      1.131346
  C      -3.822809     -0.385489      0.848962
  S      -3.489470      0.278971     -0.621356
  C      -4.065226      0.560383      1.978850
  O      -4.317188      0.212516      3.124685
  C      -1.378325     -2.086136      1.721717
  C      -0.965360     -2.002257      0.386390
  C       0.381205     -1.794325      0.072296
  C       1.337565     -1.664507      1.079700
  C       0.906354     -1.744766      2.399970
  F       1.821539     -1.605071      3.397449
  C      -0.423270     -1.954377      2.741428
  C      -6.969630     -5.066539      4.012659
  C      -7.559232     -4.208901      2.840561
  C      -7.594678     -2.740048      3.152746
  S      -8.865702     -1.738514      2.739418
  C      -6.440913     -2.209700      3.807013
  O      -5.438825     -2.943879      4.043807
  C      -7.917711     -6.202012      4.402217
  C      -8.052182     -6.543605      5.755903
  C      -8.901858     -7.577107      6.157316
  C      -9.642396     -8.296411      5.217038
  C      -9.507682     -7.939376      3.880592
  F     -10.223198     -8.620658      2.942456
  C      -8.673108     -6.913319      3.456809
  C      -1.545603     -4.694188      6.316646
  C      -2.349934     -5.122322      7.650429
  C      -3.761651     -4.767142      7.521975
  S      -4.776314     -5.601351      6.470673
  C      -4.207834     -3.502758      8.135301
  O      -5.318215     -2.995745      8.019338
  C      -0.053551     -4.980562      6.452875
  C       0.794730     -4.529738      5.428245
  C       2.170892     -4.741986      5.494822
  C       2.738989     -5.406490      6.585592
  C       1.886577     -5.842648      7.590096
  F       2.411120     -6.491659      8.664271
  C       0.509151     -5.645998      7.548123
  H      -2.993457     -1.777953      3.071207
  H      -4.861096     -2.065480      1.617722
  H      -3.847059     -2.416183      0.192907
  H      -4.026992      1.633128      1.679175
  H      -1.694489     -2.076711     -0.420516
  H       0.688830     -1.724134     -0.972250
  H       2.390850     -1.492388      0.857043
  H      -0.714211     -2.002600      3.791986
  H      -6.920903     -4.435815      4.907170
  H      -6.921881     -4.369846      1.954204
  H      -8.573843     -4.526704      2.574891
  H      -6.432467     -1.148101      4.104476
  H      -7.487844     -5.982212      6.501330
  H      -8.996929     -7.820597      7.216763
  H     -10.317557     -9.103231      5.502972
  H      -8.627653     -6.683639      2.390956
  H      -1.679134     -3.605501      6.230605
  H      -2.204204     -6.206049      7.767820
  H      -1.877101     -4.586394      8.487729
  H      -3.418769     -3.000513      8.751625
  H       0.363423     -4.009090      4.571997
  H       2.819083     -4.382858      4.694476
  H       3.812212     -5.581464      6.662616
  H      -0.091452     -6.025764      8.373619
  N      -3.218322     -2.907134      5.059109
  H      -3.547445     -2.024018      5.459287
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.298796044016
  N      -3.040769     -3.747599      2.488051
  C      -2.704149     -4.667567      1.408447
  C      -2.163200     -5.952814      2.005104
  N      -3.142423     -6.440045      2.982316
  C      -4.327067     -7.037524      2.347718
  C      -5.481305     -6.895696      3.307670
  N      -5.572179     -5.509414      3.725912
  Mo     -3.810618     -4.347760      4.229216
  N      -2.169128     -5.286902      5.134489
  C      -1.706911     -6.649927      4.935729
  C      -2.592640     -7.383012      3.959657
  H      -1.698690     -7.205714      5.892540
  H      -0.655899     -6.637311      4.593787
  H      -3.437947     -7.820600      4.505431
  H      -2.048718     -8.203262      3.456688
  H      -6.399407     -7.218722      2.795613
  H      -5.377022     -7.581875      4.173091
  H      -4.557422     -6.486595      1.427495
  H      -4.132277     -8.093067      2.081586
  H      -1.941462     -4.225930      0.750422
  H      -3.588491     -4.874050      0.776019
  H      -1.224057     -5.733329      2.531264
  H      -1.960552     -6.711418      1.226818
  C      -2.809262     -2.332758      2.158019
  C      -3.870290     -1.850610      1.110367
  C      -3.791694     -0.384977      0.832022
  S      -3.419115      0.276477     -0.631953
  C      -4.068350      0.563868      1.948484
  O      -4.317462      0.221627      3.096722
  C      -1.364994     -2.070365      1.758966
  C      -0.920166     -2.003128      0.433031
  C       0.431488     -1.783896      0.148716
  C       1.360169     -1.625274      1.177575
  C       0.897311     -1.687796      2.488496
  F       1.787374     -1.519230      3.504095
  C      -0.437297     -1.908363      2.799887
  C      -6.965171     -5.078820      4.018432
  C      -7.556620     -4.273620      2.811031
  C      -7.588291     -2.794099      3.063190
  S      -8.859912     -1.810424      2.610073
  C      -6.437089     -2.232773      3.697477
  O      -5.431813     -2.937548      3.994779
  C      -7.908768     -6.204729      4.448716
  C      -8.052262     -6.496964      5.813241
  C      -8.902710     -7.516995      6.246342
  C      -9.636382     -8.271744      5.328655
  C      -9.495216     -7.961698      3.981539
  F     -10.206177     -8.674946      3.063801
  C      -8.659932     -6.949772      3.526426
  C      -1.569485     -4.709738      6.313402
  C      -2.360944     -5.151810      7.640327
  C      -3.771631     -4.771963      7.530329
  S      -4.796913     -5.585183      6.475856
  C      -4.193649     -3.506702      8.157351
  O      -5.295267     -2.979793      8.050254
  C      -0.076302     -4.991396      6.428652
  C       0.760522     -4.511089      5.409253
  C       2.137308     -4.725652      5.453842
  C       2.717164     -5.421947      6.518326
  C       1.875042     -5.886863      7.519800
  F       2.411846     -6.566942      8.568375
  C       0.497725     -5.688732      7.498148
  H      -3.008715     -1.762951      3.070589
  H      -4.844921     -2.073769      1.568926
  H      -3.790575     -2.415130      0.173329
  H      -3.984239      1.636104      1.655961
  H      -1.628549     -2.098508     -0.390049
  H       0.764741     -1.727299     -0.888765
  H       2.416553     -1.444113      0.977914
  H      -0.759717     -1.940349      3.841755
  H      -6.919621     -4.413687      4.887242
  H      -6.922005     -4.467145      1.929138
  H      -8.571075     -4.601870      2.558058
  H      -6.431522     -1.153107      3.924959
  H      -7.496087     -5.906780      6.542090
  H      -9.003754     -7.721539      7.313432
  H     -10.311779     -9.069094      5.639520
  H      -8.613736     -6.756824      2.453484
  H      -1.704246     -3.620053      6.239171
  H      -2.234572     -6.239400      7.745664
  H      -1.875828     -4.636461      8.484283
  H      -3.401811     -3.033012      8.792993
  H       0.322117     -3.967558      4.571035
  H       2.777698     -4.344472      4.657175
  H       3.791118     -5.599352      6.577438
  H      -0.093955     -6.091793      8.319461
  N      -3.248599     -2.904722      5.072934
  H      -3.637000     -2.044651      5.470827
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.300536600274
  N      -3.031671     -3.742326      2.487619
  C      -2.695008     -4.652364      1.398410
  C      -2.164852     -5.948536      1.976926
  N      -3.148542     -6.444447      2.943119
  C      -4.340262     -7.021159      2.309158
  C      -5.484044     -6.892097      3.283877
  N      -5.564659     -5.513902      3.735651
  Mo     -3.807344     -4.353558      4.221848
  N      -2.197858     -5.298589      5.120129
  C      -1.726159     -6.658173      4.902553
  C      -2.605839     -7.389154      3.920023
  H      -1.712603     -7.222013      5.853844
  H      -0.675775     -6.633598      4.560550
  H      -3.453425     -7.830584      4.458707
  H      -2.056858     -8.207099      3.418205
  H      -6.408200     -7.197204      2.772343
  H      -5.380922     -7.596411      4.134333
  H      -4.577597     -6.448639      1.403577
  H      -4.156795     -8.072420      2.017213
  H      -1.930080     -4.204398      0.747525
  H      -3.578404     -4.845743      0.760643
  H      -1.227325     -5.742479      2.511392
  H      -1.962905     -6.696810      1.188506
  C      -2.804100     -2.326607      2.160946
  C      -3.838302     -1.854944      1.083231
  C      -3.767282     -0.388498      0.808591
  S      -3.345352      0.275261     -0.640194
  C      -4.093796      0.559321      1.913158
  O      -4.407493      0.214546      3.044142
  C      -1.350911     -2.051895      1.803449
  C      -0.866931     -1.996336      0.490479
  C       0.489314     -1.763651      0.243172
  C       1.384649     -1.579502      1.297100
  C       0.883436     -1.629192      2.594114
  F       1.741909     -1.436939      3.632840
  C      -0.456710     -1.861476      2.868342
  C      -6.960415     -5.085080      4.016357
  C      -7.553698     -4.332566      2.775805
  C      -7.577515     -2.842774      2.960591
  S      -8.845310     -1.872718      2.469550
  C      -6.429596     -2.255324      3.578943
  O      -5.424503     -2.928178      3.938641
  C      -7.897905     -6.197099      4.493337
  C      -8.047113     -6.429150      5.868490
  C      -8.896311     -7.431252      6.342422
  C      -9.623736     -8.228597      5.456948
  C      -9.478037     -7.977648      4.098274
  F     -10.184747     -8.731404      3.210087
  C      -8.644224     -6.984238      3.602502
  C      -1.588320     -4.738570      6.308501
  C      -2.367590     -5.190956      7.628268
  C      -3.776801     -4.786602      7.536434
  S      -4.817026     -5.578106      6.483738
  C      -4.166571     -3.518609      8.177339
  O      -5.254230     -2.962838      8.076498
  C      -0.094170     -5.012917      6.406601
  C       0.731258     -4.499100      5.394153
  C       2.108902     -4.707379      5.420129
  C       2.701087     -5.431148      6.459229
  C       1.869493     -5.928660      7.454124
  F       2.419662     -6.635799      8.477712
  C       0.491344     -5.737314      7.450479
  H      -3.028796     -1.758541      3.069350
  H      -4.824518     -2.091896      1.507630
  H      -3.720632     -2.415435      0.147923
  H      -4.036816      1.632241      1.616169
  H      -1.549459     -2.110435     -0.351847
  H       0.852845     -1.716787     -0.784487
  H       2.444317     -1.388444      1.126791
  H      -0.813404     -1.881632      3.899378
  H      -6.913834     -4.385307      4.857686
  H      -6.924417     -4.565068      1.899344
  H      -8.570036     -4.667492      2.540268
  H      -6.425731     -1.162903      3.741644
  H      -7.496638     -5.804976      6.573081
  H      -9.000942     -7.588126      7.417144
  H     -10.297706     -9.013533      5.800387
  H      -8.598024     -6.837631      2.522540
  H      -1.724936     -3.646541      6.246060
  H      -2.260995     -6.282003      7.723115
  H      -1.867363     -4.695823      8.475690
  H      -3.363077     -3.073046      8.819326
  H       0.283401     -3.935476      4.574433
  H       2.739705     -4.299327      4.629034
  H       3.776257     -5.604603      6.503854
  H      -0.092611     -6.165258      8.264814
  N      -3.275332     -2.907681      5.093620
  H      -3.716115     -2.072670      5.492049
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.302216541500
  N      -3.042509     -3.729625      2.487240
  C      -2.706093     -4.630743      1.389687
  C      -2.181464     -5.935409      1.949893
  N      -3.164065     -6.441392      2.910682
  C      -4.362369     -7.002748      2.278916
  C      -5.496088     -6.887892      3.266103
  N      -5.568113     -5.519213      3.753979
  Mo     -3.814563     -4.358535      4.221634
  N      -2.225319     -5.305921      5.110841
  C      -1.743204     -6.660457      4.870925
  C      -2.620595     -7.388118      3.884487
  H      -1.718227     -7.233645      5.815759
  H      -0.695556     -6.619700      4.522538
  H      -3.467094     -7.836273      4.418914
  H      -2.067149     -8.200892      3.378558
  H      -6.426488     -7.173408      2.754028
  H      -5.394083     -7.611351      4.099657
  H      -4.607468     -6.412082      1.386931
  H      -4.187786     -8.049221      1.963599
  H      -1.938520     -4.175916      0.746398
  H      -3.588931     -4.811807      0.747567
  H      -1.243153     -5.741215      2.487367
  H      -1.982614     -6.673008      1.150453
  C      -2.810177     -2.312575      2.167234
  C      -3.800896     -1.844655      1.049787
  C      -3.704628     -0.383580      0.751877
  S      -3.218542      0.245455     -0.690391
  C      -4.052206      0.591560      1.828551
  O      -4.403715      0.271870      2.955093
  C      -1.345466     -2.036076      1.861025
  C      -0.814502     -1.998703      0.564688
  C       0.547212     -1.759930      0.360090
  C       1.403820     -1.549938      1.441378
  C       0.857003     -1.579862      2.719977
  F       1.676720     -1.361045      3.784929
  C      -0.489870     -1.817706      2.951372
  C      -6.967827     -5.098338      4.022480
  C      -7.565356     -4.395516      2.755267
  C      -7.586385     -2.898431      2.876433
  S      -8.849639     -1.943543      2.348556
  C      -6.442340     -2.282933      3.478766
  O      -5.436329     -2.920040      3.893665
  C      -7.894228     -6.202592      4.535273
  C      -8.058291     -6.376835      5.917153
  C      -8.902045     -7.366914      6.423785
  C      -9.610760     -8.209594      5.566103
  C      -9.452879     -8.014375      4.199571
  F     -10.144331     -8.811139      3.337136
  C      -8.624186     -7.034030      3.670952
  C      -1.602640     -4.759699      6.303163
  C      -2.363234     -5.225454      7.620214
  C      -3.773638     -4.805540      7.555231
  S      -4.833138     -5.581219      6.514017
  C      -4.130119     -3.538560      8.215388
  O      -5.200979     -2.949622      8.119125
  C      -0.107033     -5.026339      6.378019
  C       0.700749     -4.485502      5.364178
  C       2.079063     -4.687378      5.364282
  C       2.689690     -5.430679      6.379220
  C       1.875013     -5.953750      7.374552
  F       2.444484     -6.680673      8.373869
  C       0.495802     -5.770608      7.396172
  H      -3.062401     -1.744311      3.068679
  H      -4.804811     -2.067619      1.437848
  H      -3.651636     -2.416577      0.125944
  H      -3.971380      1.657841      1.513713
  H      -1.466495     -2.129577     -0.299359
  H       0.945800     -1.727395     -0.655030
  H       2.467448     -1.353152      1.305858
  H      -0.883061     -1.820640      3.969433
  H      -6.925408     -4.369099      4.838640
  H      -6.941697     -4.665002      1.885321
  H      -8.583816     -4.738096      2.539085
  H      -6.444513     -1.182874      3.583918
  H      -7.523171     -5.716433      6.600186
  H      -9.017121     -7.478419      7.503157
  H     -10.280154     -8.986384      5.935915
  H      -8.571484     -6.931199      2.586272
  H      -1.742686     -3.666759      6.251648
  H      -2.269241     -6.318887      7.703159
  H      -1.845109     -4.748407      8.467155
  H      -3.306048     -3.113251      8.845144
  H       0.237065     -3.907587      4.563313
  H       2.693729     -4.257866      4.571781
  H       3.766148     -5.599764      6.404647
  H      -0.076604     -6.218126      8.208365
  N      -3.311838     -2.917726      5.116751
  H      -3.803869     -2.113667      5.519786
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.303966577235
  N      -3.043417     -3.729302      2.468745
  C      -2.704208     -4.624607      1.369058
  C      -2.186075     -5.934653      1.919727
  N      -3.171001     -6.444896      2.877202
  C      -4.375053     -6.991267      2.244288
  C      -5.503712     -6.884311      3.237249
  N      -5.565391     -5.524508      3.757434
  Mo     -3.813202     -4.374133      4.208999
  N      -2.240212     -5.326247      5.101755
  C      -1.753438     -6.676651      4.840542
  C      -2.630566     -7.396417      3.848991
  H      -1.720145     -7.259162      5.778835
  H      -0.708388     -6.622642      4.486071
  H      -3.478618     -7.848835      4.377087
  H      -2.075171     -8.205122      3.338326
  H      -6.437725     -7.147405      2.719830
  H      -5.409989     -7.625798      4.054789
  H      -4.620591     -6.386807      1.361698
  H      -4.209682     -8.033971      1.911507
  H      -1.930385     -4.167188      0.734102
  H      -3.584065     -4.796165      0.720368
  H      -1.247407     -5.751323      2.460090
  H      -1.990657     -6.665778      1.113234
  C      -2.818553     -2.308576      2.164550
  C      -3.767922     -1.845410      1.011166
  C      -3.680319     -0.383706      0.711652
  S      -3.147135      0.248840     -0.708733
  C      -4.094869      0.588599      1.772020
  O      -4.488094      0.260774      2.881156
  C      -1.345618     -2.018773      1.915818
  C      -0.760299     -1.995208      0.641670
  C       0.605739     -1.747398      0.488811
  C       1.415934     -1.513656      1.601076
  C       0.816420     -1.529113      2.855284
  F       1.588284     -1.287982      3.951264
  C      -0.536889     -1.774906      3.035052
  C      -6.965544     -5.102569      4.015368
  C      -7.567092     -4.452132      2.723818
  C      -7.577517     -2.950226      2.773245
  S      -8.830405     -2.007865      2.203724
  C      -6.438649     -2.309228      3.363059
  O      -5.435705     -2.911747      3.833380
  C      -7.888830     -6.187453      4.570257
  C      -8.059236     -6.298224      5.957796
  C      -8.903847     -7.264746      6.505678
  C      -9.610140     -8.144892      5.685278
  C      -9.450227     -8.009350      4.311519
  F     -10.143977     -8.840939      3.484484
  C      -8.620128     -7.054084      3.741680
  C      -1.607264     -4.789481      6.294142
  C      -2.351085     -5.265099      7.610949
  C      -3.763103     -4.834904      7.569537
  S      -4.843909     -5.598930      6.546952
  C      -4.085999     -3.566872      8.243433
  O      -5.149888     -2.960894      8.172776
  C      -0.109718     -5.046020      6.349522
  C       0.681069     -4.476663      5.336140
  C       2.060764     -4.662107      5.317712
  C       2.689703     -5.417898      6.312747
  C       1.891575     -5.968853      7.305024
  F       2.480131     -6.708406      8.284434
  C       0.510261     -5.802786      7.346058
  H      -3.105975     -1.750271      3.061009
  H      -4.785435     -2.079295      1.354842
  H      -3.572371     -2.411944      0.092390
  H      -4.018236      1.655692      1.459448
  H      -1.375193     -2.142327     -0.246668
  H       1.044826     -1.725547     -0.509628
  H       2.482583     -1.309256      1.507770
  H      -0.970067     -1.766596      4.036832
  H      -6.920456     -4.342405      4.802577
  H      -6.954607     -4.770333      1.862645
  H      -8.591111     -4.796541      2.534391
  H      -6.447460     -1.205090      3.417335
  H      -7.525365     -5.607994      6.611315
  H      -9.021508     -7.327729      7.588674
  H     -10.280465     -8.904073      6.088151
  H      -8.570745     -6.995263      2.653506
  H      -1.752356     -3.696704      6.249206
  H      -2.265718     -6.359928      7.686127
  H      -1.815767     -4.801241      8.453925
  H      -3.247805     -3.170840      8.872985
  H       0.199849     -3.888644      4.553305
  H       2.658366     -4.206753      4.526643
  H       3.768088     -5.575043      6.325363
  H      -0.052449     -6.269778      8.153865
  N      -3.339115     -2.943128      5.130266
  H      -3.869952     -2.166932      5.539965
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.305706468160
  N      -3.057866     -3.730608      2.444680
  C      -2.713008     -4.619694      1.343843
  C      -2.197781     -5.934049      1.888751
  N      -3.182814     -6.445981      2.847022
  C      -4.391929     -6.981943      2.215115
  C      -5.515705     -6.881448      3.213891
  N      -5.566365     -5.530770      3.761465
  Mo     -3.819804     -4.393416      4.190229
  N      -2.257368     -5.343579      5.089053
  C      -1.764650     -6.688599      4.808718
  C      -2.643197     -7.402831      3.814885
  H      -1.721433     -7.280563      5.740411
  H      -0.722803     -6.621630      4.446828
  H      -3.491793     -7.858707      4.339293
  H      -2.086918     -8.208469      3.300277
  H      -6.453876     -7.123950      2.693624
  H      -5.428000     -7.638288      4.017212
  H      -4.638256     -6.366950      1.339971
  H      -4.233034     -8.021183      1.868944
  H      -1.932259     -4.161764      0.716886
  H      -3.588652     -4.784994      0.687772
  H      -1.257238     -5.758525      2.428231
  H      -2.006881     -6.661126      1.077425
  C      -2.834042     -2.305327      2.161841
  C      -3.736785     -1.833089      0.976753
  C      -3.628225     -0.372396      0.675494
  S      -3.041242      0.253457     -0.724386
  C      -4.073306      0.604093      1.722253
  O      -4.501305      0.277907      2.818368
  C      -1.353191     -2.010231      1.970067
  C      -0.714918     -1.998505      0.721118
  C       0.655140     -1.747223      0.622254
  C       1.417787     -1.495743      1.764300
  C       0.765975     -1.497576      2.991900
  F       1.487647     -1.236896      4.117201
  C      -0.592954     -1.748638      3.118466
  C      -6.965190     -5.105198      4.011683
  C      -7.572452     -4.506229      2.700407
  C      -7.569161     -3.004424      2.685777
  S      -8.813737     -2.079716      2.071122
  C      -6.439375     -2.335517      3.264211
  O      -5.437825     -2.902593      3.782712
  C      -7.881559     -6.175333      4.606539
  C      -8.062303     -6.223488      5.996666
  C      -8.902683     -7.171483      6.582388
  C      -9.595357     -8.094224      5.798146
  C      -9.427429     -8.019315      4.420554
  F     -10.110808     -8.891855      3.627775
  C      -8.601352     -7.083951      3.813231
  C      -1.615985     -4.809751      6.280338
  C      -2.339967     -5.300215      7.598991
  C      -3.755269     -4.869697      7.580675
  S      -4.855566     -5.628636      6.580994
  C      -4.060230     -3.602152      8.264766
  O      -5.119097     -2.985202      8.204844
  C      -0.115047     -5.053219      6.314218
  C       0.658127     -4.459627      5.300654
  C       2.039173     -4.629867      5.264133
  C       2.686592     -5.394477      6.240854
  C       1.905910     -5.969436      7.232346
  F       2.512959     -6.718236      8.193708
  C       0.523013     -5.819297      7.291889
  H      -3.157092     -1.758283      3.051829
  H      -4.769740     -2.057045      1.280224
  H      -3.511340     -2.398960      0.064162
  H      -3.976776      1.670082      1.411603
  H      -1.292315     -2.154559     -0.190399
  H       1.134884     -1.734035     -0.357426
  H       2.486351     -1.286373      1.713671
  H      -1.065487     -1.731722      4.102264
  H      -6.919218     -4.317467      4.770390
  H      -6.974323     -4.873057      1.848509
  H      -8.602541     -4.847496      2.538092
  H      -6.459687     -1.230654      3.271861
  H      -7.538330     -5.500248      6.621411
  H      -9.027456     -7.186120      7.666304
  H     -10.261919     -8.840206      6.230779
  H      -8.549293     -7.070969      2.723639
  H      -1.770135     -3.718845      6.241081
  H      -2.255001     -6.395445      7.666364
  H      -1.792219     -4.845199      8.438579
  H      -3.208462     -3.213418      8.879349
  H       0.159245     -3.864036      4.535068
  H       2.620285     -4.153233      4.473281
  H       3.766657     -5.540275      6.240637
  H      -0.029132     -6.303493      8.096644
  N      -3.371919     -2.968219      5.131559
  H      -3.928995     -2.212385      5.546420
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.307574882869
  N      -3.073414     -3.735736      2.416875
  C      -2.718095     -4.617436      1.315701
  C      -2.203567     -5.934820      1.859617
  N      -3.188083     -6.445573      2.820564
  C      -4.400618     -6.975125      2.188841
  C      -5.521700     -6.880155      3.191366
  N      -5.562739     -5.538051      3.761143
  Mo     -3.825329     -4.417315      4.164143
  N      -2.269067     -5.362550      5.074426
  C      -1.768611     -6.700606      4.779368
  C      -2.648211     -7.409427      3.782954
  H      -1.716453     -7.303005      5.703964
  H      -0.729543     -6.621862      4.411544
  H      -3.496884     -7.867878      4.305289
  H      -2.091764     -8.212825      3.265338
  H      -6.462383     -7.105110      2.668255
  H      -5.438527     -7.649349      3.982753
  H      -4.647091     -6.351778      1.319579
  H      -4.245129     -8.011294      1.832848
  H      -1.929569     -4.159887      0.697598
  H      -3.587525     -4.780122      0.650800
  H      -1.260875     -5.762852      2.396382
  H      -2.016132     -6.660214      1.046066
  C      -2.851356     -2.305626      2.157261
  C      -3.710703     -1.823020      0.945945
  C      -3.584037     -0.360480      0.655214
  S      -2.947517      0.270978     -0.720076
  C      -4.062147      0.610074      1.692573
  O      -4.527937      0.278338      2.771559
  C      -1.365185     -2.005575      2.017572
  C      -0.679683     -2.006251      0.794299
  C       0.692983     -1.753469      0.746718
  C       1.410522     -1.486838      1.914531
  C       0.711191     -1.475198      3.115767
  F       1.386182     -1.201731      4.266060
  C      -0.651847     -1.729720      3.192406
  C      -6.959005     -5.103234      4.006956
  C      -7.572376     -4.550465      2.680800
  C      -7.550487     -3.052114      2.609675
  S      -8.786951     -2.149367      1.943087
  C      -6.431501     -2.354875      3.175190
  O      -5.431792     -2.888472      3.735315
  C      -7.871240     -6.157257      4.640566
  C      -8.062585     -6.144676      6.030483
  C      -8.901589     -7.071514      6.651891
  C      -9.582801     -8.032214      5.903613
  C      -9.407010     -8.015536      4.525195
  F     -10.081277     -8.924430      3.766169
  C      -8.582445     -7.102210      3.882880
  C      -1.624937     -4.825388      6.264597
  C      -2.329025     -5.336187      7.585524
  C      -3.748709     -4.915504      7.588781
  S      -4.865098     -5.673733      6.612700
  C      -4.053344     -3.650002      8.281026
  O      -5.118364     -3.042531      8.237307
  C      -0.119908     -5.054060      6.278802
  C       0.636438     -4.443105      5.264050
  C       2.019083     -4.597941      5.212850
  C       2.683735     -5.365414      6.175471
  C       1.919471     -5.959885      7.168101
  F       2.543197     -6.712174      8.116028
  C       0.535503     -5.824886      7.242509
  H      -3.211548     -1.770012      3.038530
  H      -4.756319     -2.039884      1.210971
  H      -3.458891     -2.383581      0.036961
  H      -3.948837      1.677245      1.391462
  H      -1.220629     -2.171146     -0.137583
  H       1.210548     -1.749992     -0.213654
  H       2.479854     -1.275429      1.903124
  H      -1.159635     -1.707303      4.158486
  H      -6.911222     -4.291753      4.738669
  H      -6.991031     -4.963519      1.838330
  H      -8.609078     -4.883151      2.543762
  H      -6.464726     -1.251612      3.137694
  H      -7.547318     -5.392453      6.626958
  H      -9.033910     -7.039579      7.734481
  H     -10.247542     -8.763271      6.363769
  H      -8.528765     -7.132758      2.793890
  H      -1.791195     -3.737649      6.229910
  H      -2.235952     -6.430933      7.642300
  H      -1.775611     -4.886288      8.424372
  H      -3.199930     -3.260283      8.891698
  H       0.121244     -3.845562      4.511348
  H       2.586015     -4.105272      4.421372
  H       3.765357     -5.499434      6.164707
  H      -0.005435     -6.322713      8.046497
  N      -3.399715     -2.996922      5.118431
  H      -3.971493     -2.252121      5.534375
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.309224249927
  N      -3.090319     -3.740325      2.393243
  C      -2.721434     -4.611338      1.289158
  C      -2.209130     -5.933055      1.829225
  N      -3.193152     -6.443191      2.790815
  C      -4.409769     -6.965747      2.160424
  C      -5.526298     -6.879139      3.170618
  N      -5.556942     -5.546346      3.761448
  Mo     -3.831165     -4.441251      4.135793
  N      -2.280317     -5.383027      5.052807
  C      -1.769863     -6.712664      4.742274
  C      -2.651965     -7.416237      3.743639
  H      -1.707396     -7.327061      5.658346
  H      -0.733721     -6.622898      4.368733
  H      -3.499255     -7.877504      4.265918
  H      -2.096998     -8.217261      3.221243
  H      -6.470163     -7.087652      2.646998
  H      -5.445095     -7.660222      3.949950
  H      -4.659465     -6.332802      1.298886
  H      -4.257371     -7.998272      1.793316
  H      -1.925931     -4.151494      0.682064
  H      -3.582942     -4.771336      0.613530
  H      -1.264756     -5.764089      2.364029
  H      -2.024498     -6.656276      1.013338
  C      -2.866813     -2.306526      2.152362
  C      -3.683898     -1.816560      0.915320
  C      -3.536808     -0.352300      0.638225
  S      -2.847893      0.282518     -0.711762
  C      -4.047366      0.614865      1.660160
  O      -4.556899      0.283280      2.719820
  C      -1.377133     -2.001766      2.063794
  C      -0.646323     -2.017406      0.867663
  C       0.727285     -1.763138      0.870800
  C       1.398905     -1.479727      2.061512
  C       0.653938     -1.452056      3.235053
  F       1.284800     -1.166422      4.406356
  C      -0.711395     -1.708774      3.262565
  C      -6.950739     -5.101422      4.006799
  C      -7.571208     -4.592892      2.668362
  C      -7.529817     -3.099657      2.543304
  S      -8.758203     -2.224383      1.818955
  C      -6.423249     -2.374641      3.095509
  O      -5.424800     -2.871249      3.692955
  C      -7.858874     -6.137049      4.680196
  C      -8.065607     -6.061085      6.066072
  C      -8.904850     -6.964410      6.721318
  C      -9.570699     -7.964237      6.010867
  C      -9.381420     -8.009177      4.635276
  F     -10.041114     -8.956512      3.911198
  C      -8.556970     -7.119584      3.959741
  C      -1.635810     -4.844646      6.245226
  C      -2.320015     -5.380252      7.565741
  C      -3.743341     -4.972407      7.590253
  S      -4.873197     -5.729635      6.634780
  C      -4.056168     -3.711088      8.293533
  O      -5.126671     -3.114941      8.258445
  C      -0.126913     -5.055369      6.243443
  C       0.613529     -4.425711      5.230844
  C       1.998083     -4.560588      5.168895
  C       2.679532     -5.329407      6.117669
  C       1.930321     -5.946570      7.109128
  F       2.570363     -6.701007      8.043952
  C       0.545562     -5.829616      7.194317
  H      -3.263316     -1.778371      3.021974
  H      -4.739753     -2.026188      1.143396
  H      -3.407627     -2.374271      0.011984
  H      -3.913072      1.682364      1.368256
  H      -1.149536     -2.193766     -0.082955
  H       1.282037     -1.771915     -0.068608
  H       2.467823     -1.267545      2.087708
  H      -1.255070     -1.679411      4.208805
  H      -6.899900     -4.267955      4.712236
  H      -7.007689     -5.047269      1.834914
  H      -8.613636     -4.915678      2.554229
  H      -6.468360     -1.274780      3.010246
  H      -7.562729     -5.279279      6.633925
  H      -9.049036     -6.883397      7.799724
  H     -10.234486     -8.679119      6.497159
  H      -8.496432     -7.198084      2.873746
  H      -1.816462     -3.759737      6.218931
  H      -2.216540     -6.474352      7.607719
  H      -1.764668     -4.936067      8.406819
  H      -3.201075     -3.308053      8.893220
  H       0.084419     -3.828347      4.488178
  H       2.553261     -4.050234      4.380034
  H       3.762875     -5.448242      6.098705
  H       0.017612     -6.343339      7.996973
  N      -3.427771     -3.024076      5.105529
  H      -4.010676     -2.286186      5.518375
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.310580612589
  N      -3.108953     -3.744208      2.376715
  C      -2.726074     -4.605586      1.269175
  C      -2.217879     -5.931567      1.804336
  N      -3.199837     -6.439890      2.768011
  C      -4.420863     -6.958025      2.140743
  C      -5.531618     -6.880055      3.159722
  N      -5.553724     -5.554485      3.767374
  Mo     -3.837974     -4.461419      4.112575
  N      -2.288354     -5.402750      5.033695
  C      -1.766424     -6.722915      4.707681
  C      -2.654019     -7.421920      3.709674
  H      -1.690192     -7.348556      5.615056
  H      -0.734340     -6.621725      4.325800
  H      -3.497659     -7.885438      4.235910
  H      -2.103066     -8.220419      3.179725
  H      -6.478418     -7.077013      2.637414
  H      -5.449376     -7.670116      3.929213
  H      -4.676603     -6.317740      1.286310
  H      -4.270524     -7.987560      1.765010
  H      -1.923818     -4.142229      0.674633
  H      -3.579151     -4.762033      0.582241
  H      -1.271100     -5.765349      2.335876
  H      -2.037740     -6.653622      0.986644
  C      -2.878148     -2.308128      2.148237
  C      -3.654799     -1.814872      0.886341
  C      -3.481094     -0.351707      0.615575
  S      -2.735720      0.271871     -0.711680
  C      -4.011140      0.623392      1.616044
  O      -4.569764      0.304372      2.655314
  C      -1.387302     -1.999581      2.106332
  C      -0.616636     -2.032397      0.935800
  C       0.755627     -1.773838      0.982344
  C       1.385076     -1.468387      2.190193
  C       0.600329     -1.422436      3.337134
  F       1.192397     -1.119642      4.523549
  C      -0.764691     -1.683710      3.322393
  C      -6.946370     -5.100402      4.012417
  C      -7.575688     -4.625605      2.666713
  C      -7.517091     -3.138111      2.491629
  S      -8.733258     -2.292110      1.706024
  C      -6.421954     -2.389122      3.030195
  O      -5.423713     -2.849421      3.656964
  C      -7.851165     -6.119211      4.716559
  C      -8.078544     -5.987881      6.094920
  C      -8.920741     -6.870008      6.774633
  C      -9.568577     -7.903598      6.096061
  C      -9.360048     -8.002525      4.726458
  F     -10.002471     -8.983145      4.031560
  C      -8.532780     -7.134115      4.026626
  C      -1.644622     -4.864896      6.228521
  C      -2.308604     -5.428437      7.546703
  C      -3.735171     -5.035942      7.593773
  S      -4.877280     -5.793230      6.658068
  C      -4.055962     -3.780283      8.311456
  O      -5.137219     -3.206149      8.303186
  C      -0.132641     -5.055627      6.211733
  C       0.589382     -4.406730      5.200080
  C       1.975709     -4.517105      5.126570
  C       2.676780     -5.284377      6.061134
  C       1.944807     -5.925876      7.051598
  F       2.604238     -6.680278      7.972273
  C       0.559561     -5.830655      7.148735
  H      -3.306478     -1.782344      3.004171
  H      -4.719379     -2.012332      1.082510
  H      -3.358786     -2.376502     -0.007783
  H      -3.852276      1.688132      1.325936
  H      -1.084992     -2.222933     -0.029807
  H       1.342455     -1.796437      0.062835
  H       2.452108     -1.253132      2.248429
  H      -1.339546     -1.645714      4.249738
  H      -6.891629     -4.250539      4.697574
  H      -7.032807     -5.113995      1.838806
  H      -8.623577     -4.937404      2.575537
  H      -6.476875     -1.293843      2.901258
  H      -7.589683     -5.181330      6.639731
  H      -9.080927     -6.746290      7.846637
  H     -10.233456     -8.604017      6.601574
  H      -8.461285     -7.254404      2.945215
  H      -1.841129     -3.782692      6.213760
  H      -2.192930     -6.521616      7.569192
  H      -1.752402     -4.991018      8.391073
  H      -3.204180     -3.373518      8.914052
  H       0.045624     -3.811731      4.466330
  H       2.517401     -3.987870      4.340623
  H       3.761827     -5.384628      6.033285
  H       0.048774     -6.361744      7.951343
  N      -3.453615     -3.048694      5.096674
  H      -4.044870     -2.312925      5.501281
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.311754900477
  N      -3.114923     -3.753886      2.359671
  C      -2.715346     -4.605728      1.248749
  C      -2.216010     -5.936497      1.778775
  N      -3.199796     -6.441860      2.741257
  C      -4.424026     -6.954900      2.113762
  C      -5.532410     -6.885371      3.138760
  N      -5.548469     -5.565133      3.760414
  Mo     -3.840892     -4.482844      4.083048
  N      -2.294246     -5.429885      5.012455
  C      -1.759795     -6.739849      4.670633
  C      -2.652062     -7.433754      3.671946
  H      -1.671059     -7.376270      5.569113
  H      -0.731207     -6.627146      4.282411
  H      -3.492982     -7.898382      4.201508
  H      -2.106162     -8.229760      3.133632
  H      -6.479464     -7.074481      2.615090
  H      -5.450687     -7.682556      3.900259
  H      -4.683606     -6.307911      1.265438
  H      -4.274841     -7.981825      1.730966
  H      -1.904939     -4.137613      0.670322
  H      -3.557858     -4.756406      0.547844
  H      -1.268440     -5.774710      2.310447
  H      -2.039342     -6.657938      0.960077
  C      -2.880518     -2.315234      2.141817
  C      -3.627830     -1.822746      0.860627
  C      -3.449293     -0.357878      0.603589
  S      -2.663870      0.270820     -0.700264
  C      -4.015342      0.612603      1.584470
  O      -4.612489      0.292471      2.602513
  C      -1.392800     -1.993239      2.141044
  C      -0.587120     -2.036346      0.994497
  C       0.780578     -1.763569      1.078715
  C       1.369810     -1.433912      2.300144
  C       0.550384     -1.377823      3.422103
  F       1.106604     -1.057414      4.620680
  C      -0.810938     -1.652114      3.370001
  C      -6.937383     -5.097410      4.010738
  C      -7.582412     -4.649206      2.663716
  C      -7.504599     -3.168993      2.433111
  S      -8.704175     -2.354192      1.584645
  C      -6.419004     -2.400192      2.957676
  O      -5.422189     -2.827173      3.609496
  C      -7.838929     -6.091630      4.751764
  C      -8.062260     -5.911090      6.124689
  C      -8.906277     -6.765180      6.836535
  C      -9.559445     -7.819501      6.195946
  C      -9.354588     -7.967195      4.830458
  F     -10.003029     -8.968168      4.170929
  C      -8.525747     -7.126742      4.098703
  C      -1.657540     -4.897646      6.214116
  C      -2.306953     -5.492057      7.525024
  C      -3.736188     -5.115369      7.588473
  S      -4.884378     -5.872372      6.665018
  C      -4.066503     -3.867500      8.323768
  O      -5.147735     -3.296910      8.314444
  C      -0.142960     -5.065664      6.191207
  C       0.565315     -4.392150      5.187292
  C       1.953673     -4.472801      5.111737
  C       2.670454     -5.239346      6.033852
  C       1.951232     -5.910592      7.015201
  F       2.626382     -6.666204      7.922760
  C       0.565146     -5.841583      7.115606
  H      -3.338280     -1.794915      2.986059
  H      -4.696448     -2.023567      1.029633
  H      -3.308591     -2.381102     -0.026920
  H      -3.840603      1.678368      1.307585
  H      -1.022958     -2.242723      0.017103
  H       1.395193     -1.794264      0.177847
  H       2.432783     -1.208534      2.386392
  H      -1.413730     -1.611907      4.279312
  H      -6.867647     -4.233083      4.676689
  H      -7.070266     -5.171481      1.836987
  H      -8.637049     -4.945495      2.603786
  H      -6.480528     -1.309957      2.789346
  H      -7.566768     -5.091133      6.643013
  H      -9.062807     -6.603842      7.903966
  H     -10.225389     -8.499600      6.727038
  H      -8.462862     -7.282826      3.021622
  H      -1.871248     -3.818478      6.214790
  H      -2.179343     -6.583947      7.524578
  H      -1.753120     -5.063648      8.375623
  H      -3.208271     -3.439681      8.903094
  H       0.011435     -3.798435      4.460185
  H       2.485661     -3.920108      4.335425
  H       3.757211     -5.317244      6.004217
  H       0.069701     -6.394257      7.913372
  N      -3.478318     -3.077770      5.086328
  H      -4.075909     -2.338452      5.475182
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.312981573772
  N      -3.124874     -3.757403      2.357255
  C      -2.715241     -4.603687      1.241818
  C      -2.226701     -5.940153      1.762948
  N      -3.210173     -6.442267      2.726940
  C      -4.439763     -6.949708      2.103522
  C      -5.541950     -6.885648      3.136744
  N      -5.550250     -5.569242      3.769623
  Mo     -3.846405     -4.492605      4.069901
  N      -2.302307     -5.446443      4.998730
  C      -1.757386     -6.748088      4.641411
  C      -2.658096     -7.440631      3.648587
  H      -1.652667     -7.390121      5.533710
  H      -0.734222     -6.624408      4.242169
  H      -3.494565     -7.904360      4.185828
  H      -2.119441     -8.235226      3.101185
  H      -6.492237     -7.067692      2.615724
  H      -5.458818     -7.687626      3.892430
  H      -4.705115     -6.297531      1.260761
  H      -4.294536     -7.975059      1.715009
  H      -1.898616     -4.130883      0.677098
  H      -3.550767     -4.744728      0.530714
  H      -1.276609     -5.786523      2.292686
  H      -2.057948     -6.660896      0.942178
  C      -2.878809     -2.317758      2.140773
  C      -3.594409     -1.826696      0.839875
  C      -3.395241     -0.365038      0.581308
  S      -2.565851      0.244197     -0.706105
  C      -3.975796      0.618866      1.537009
  O      -4.614985      0.314645      2.534939
  C      -1.393179     -1.991524      2.177404
  C      -0.557813     -2.052124      1.052373
  C       0.805487     -1.768879      1.164707
  C       1.361354     -1.410807      2.393817
  C       0.513661     -1.337760      3.493343
  F       1.039355     -0.990587      4.698290
  C      -0.843637     -1.621498      3.412487
  C      -6.938889     -5.092971      4.015977
  C      -7.594351     -4.668224      2.668334
  C      -7.505271     -3.195865      2.387148
  S      -8.682571     -2.414242      1.476107
  C      -6.431447     -2.408735      2.903930
  O      -5.434317     -2.801303      3.576331
  C      -7.835910     -6.071278      4.778824
  C      -8.084644     -5.843050      6.139678
  C      -8.930831     -6.680749      6.867790
  C      -9.558986     -7.766973      6.256124
  C      -9.326894     -7.963539      4.901098
  F      -9.949938     -8.997521      4.268284
  C      -8.496244     -7.139475      4.152780
  C      -1.665926     -4.923366      6.206021
  C      -2.295151     -5.547456      7.510060
  C      -3.728051     -5.186852      7.594528
  S      -4.880305     -5.948475      6.684879
  C      -4.059366     -3.945932      8.346598
  O      -5.149307     -3.394524      8.370341
  C      -0.150145     -5.067797      6.169366
  C       0.537790     -4.368629      5.168427
  C       1.926523     -4.423603      5.079109
  C       2.664821     -5.191552      5.982946
  C       1.965066     -5.890209      6.959822
  F       2.661692     -6.649423      7.847772
  C       0.579217     -5.845464      7.074555
  H      -3.358617     -1.795903      2.972314
  H      -4.667838     -2.019026      0.986446
  H      -3.259026     -2.392158     -0.036811
  H      -3.781201      1.680830      1.259141
  H      -0.967707     -2.276720      0.067842
  H       1.442295     -1.812843      0.279968
  H       2.420446     -1.176484      2.501592
  H      -1.469698     -1.570333      4.305012
  H      -6.861184     -4.216051      4.665083
  H      -7.109679     -5.218672      1.843192
  H      -8.653969     -4.951847      2.635466
  H      -6.498652     -1.323909      2.701174
  H      -7.606815     -5.000266      6.637810
  H      -9.108083     -6.481971      7.925666
  H     -10.225381     -8.435740      6.800893
  H      -8.413077     -7.335033      3.083606
  H      -1.895700     -3.847227      6.225628
  H      -2.157048     -6.637809      7.488041
  H      -1.738854     -5.128100      8.363517
  H      -3.200862     -3.522661      8.929453
  H      -0.029995     -3.773898      4.452617
  H       2.442714     -3.850016      4.307324
  H       3.752403     -5.250192      5.942394
  H       0.104321     -6.419590      7.869928
  N      -3.505174     -3.094108      5.092679
  H      -4.111267     -2.351213      5.461671
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.315760443424
  N      -3.119983     -3.763133      2.354523
  C      -2.700655     -4.604686      1.234261
  C      -2.226072     -5.947720      1.745205
  N      -3.213151     -6.448341      2.706936
  C      -4.445437     -6.950073      2.082178
  C      -5.547957     -6.889752      3.116685
  N      -5.553126     -5.575551      3.758083
  Mo     -3.851562     -4.500970      4.049681
  N      -2.315295     -5.463484      4.984324
  C      -1.757997     -6.757522      4.614693
  C      -2.660426     -7.450890      3.624211
  H      -1.642253     -7.402077      5.503141
  H      -0.738633     -6.621341      4.209817
  H      -3.495061     -7.913392      4.165288
  H      -2.125482     -8.243767      3.070826
  H      -6.498334     -7.066946      2.594092
  H      -5.466415     -7.694624      3.868990
  H      -4.710995     -6.292953      1.243149
  H      -4.302979     -7.974257      1.689394
  H      -1.876657     -4.126927      0.685417
  H      -3.529562     -4.731490      0.513055
  H      -1.275203     -5.805727      2.276731
  H      -2.063613     -6.666042      0.921250
  C      -2.868630     -2.320831      2.139431
  C      -3.562373     -1.830617      0.826175
  C      -3.352902     -0.370772      0.567521
  S      -2.491532      0.226272     -0.705287
  C      -3.944770      0.619675      1.507378
  O      -4.612951      0.321899      2.488772
  C      -1.387652     -1.985056      2.204374
  C      -0.529434     -2.054222      1.096482
  C       0.827696     -1.752583      1.228686
  C       1.355236     -1.366233      2.462200
  C       0.485789     -1.284708      3.543660
  F       0.983792     -0.910154      4.752459
  C      -0.865463     -1.585906      3.441618
  C      -6.938185     -5.088495      4.008335
  C      -7.612169     -4.684131      2.666234
  C      -7.513561     -3.221699      2.328744
  S      -8.666504     -2.477256      1.358734
  C      -6.449695     -2.416170      2.836084
  O      -5.454039     -2.779128      3.526976
  C      -7.825282     -6.045765      4.803604
  C      -8.064475     -5.776177      6.158015
  C      -8.903450     -6.592839      6.917423
  C      -9.531552     -7.699979      6.344848
  C      -9.305741     -7.939922      4.995440
  F      -9.927842     -8.996701      4.400321
  C      -8.483112     -7.137209      4.215882
  C      -1.685162     -4.953902      6.202130
  C      -2.299022     -5.609792      7.494624
  C      -3.737875     -5.271250      7.591182
  S      -4.880404     -6.044905      6.684880
  C      -4.077264     -4.041382      8.360231
  O      -5.175070     -3.507576      8.404628
  C      -0.168402     -5.075022      6.158554
  C       0.505730     -4.349350      5.165567
  C       1.894669     -4.382877      5.069709
  C       2.648035     -5.155809      5.957616
  C       1.961685     -5.880145      6.924477
  F       2.672856     -6.645948      7.795400
  C       0.575730     -5.856615      7.046541
  H      -3.365456     -1.801076      2.962799
  H      -4.637928     -2.021337      0.957553
  H      -3.212907     -2.398043     -0.043557
  H      -3.735887      1.680068      1.234807
  H      -0.919025     -2.297270      0.108148
  H       1.481231     -1.803278      0.356666
  H       2.409063     -1.116532      2.585990
  H      -1.510732     -1.527633      4.320055
  H      -6.842493     -4.199238      4.638448
  H      -7.164243     -5.264445      1.840460
  H      -8.676952     -4.952426      2.670216
  H      -6.521458     -1.336790      2.604152
  H      -7.582478     -4.919196      6.627851
  H      -9.073772     -6.361736      7.969907
  H     -10.191925     -8.353181      6.915212
  H      -8.405190     -7.367468      3.153471
  H      -1.930686     -3.881566      6.242823
  H      -2.148014     -6.697759      7.452560
  H      -1.744203     -5.198698      8.352924
  H      -3.219059     -3.618064      8.943266
  H      -0.070516     -3.750156      4.460169
  H       2.399833     -3.789419      4.305780
  H       3.736088     -5.198406      5.911325
  H       0.115552     -6.451392      7.835516
  N      -3.541261     -3.112167      5.094546
  H      -4.157068     -2.361882      5.433007
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.312895564798
  N      -3.123302     -3.713213      2.361684
  C      -2.700050     -4.576439      1.224799
  C      -2.219209     -5.933989      1.728139
  N      -3.207306     -6.447551      2.700332
  C      -4.451755     -6.950229      2.073292
  C      -5.565054     -6.890637      3.114832
  N      -5.582131     -5.561297      3.781995
  Mo     -3.864536     -4.457151      4.099965
  N      -2.302487     -5.450971      5.029021
  C      -1.740550     -6.760243      4.629247
  C      -2.643349     -7.456237      3.621092
  H      -1.624874     -7.415275      5.510104
  H      -0.721716     -6.616844      4.225591
  H      -3.474319     -7.925602      4.162341
  H      -2.105716     -8.243012      3.061690
  H      -6.514020     -7.065182      2.588442
  H      -5.482646     -7.700607      3.861758
  H      -4.719026     -6.288132      1.238630
  H      -4.309621     -7.972172      1.674747
  H      -1.877603     -4.098432      0.673461
  H      -3.532539     -4.703034      0.507717
  H      -1.265121     -5.793020      2.254262
  H      -2.060632     -6.647418      0.899087
  C      -2.854873     -2.263972      2.099253
  C      -3.549960     -1.800502      0.776799
  C      -3.324161     -0.350988      0.474924
  S      -2.465233      0.201968     -0.818354
  C      -3.900460      0.670203      1.392792
  O      -4.565087      0.403896      2.385158
  C      -1.368367     -1.951719      2.151331
  C      -0.512269     -2.065232      1.045190
  C       0.849867     -1.783726      1.168941
  C       1.385746     -1.374278      2.391768
  C       0.518694     -1.249481      3.470945
  F       1.023456     -0.853272      4.669779
  C      -0.838868     -1.529513      3.377442
  C      -6.989241     -5.087945      4.029348
  C      -7.656791     -4.672379      2.684723
  C      -7.581182     -3.202961      2.350402
  S      -8.743946     -2.487067      1.371119
  C      -6.539927     -2.362009      2.859973
  O      -5.540212     -2.698857      3.560398
  C      -7.870599     -6.066903      4.805821
  C      -8.124686     -5.817955      6.161842
  C      -8.959220     -6.655489      6.903624
  C      -9.567657     -7.763354      6.311064
  C      -9.327281     -7.982658      4.960629
  F      -9.930166     -9.039847      4.346555
  C      -8.508914     -7.159158      4.198510
  C      -1.656288     -4.964407      6.267618
  C      -2.272124     -5.645095      7.552299
  C      -3.716937     -5.311943      7.672461
  S      -4.866979     -6.078130      6.762622
  C      -4.053255     -4.098739      8.469321
  O      -5.152388     -3.570683      8.535963
  C      -0.139089     -5.088469      6.215028
  C       0.529989     -4.341867      5.234534
  C       1.917904     -4.373966      5.130270
  C       2.675773     -5.166874      5.996920
  C       1.994577     -5.911853      6.951573
  F       2.709649     -6.697131      7.802004
  C       0.608919     -5.890110      7.082104
  H      -3.340620     -1.713161      2.908865
  H      -4.627301     -1.972585      0.919902
  H      -3.213644     -2.396231     -0.079123
  H      -3.681946      1.720907      1.091403
  H      -0.906440     -2.327856      0.063744
  H       1.501502     -1.868948      0.298190
  H       2.443889     -1.140075      2.508688
  H      -1.481058     -1.437086      4.256005
  H      -6.910951     -4.204986      4.670359
  H      -7.192601     -5.239749      1.858918
  H      -8.717816     -4.955053      2.677728
  H      -6.638232     -1.286175      2.621129
  H      -7.657758     -4.960917      6.646112
  H      -9.141459     -6.440503      7.957497
  H     -10.224064     -8.432657      6.867140
  H      -8.418446     -7.374185      3.133706
  H      -1.896832     -3.891996      6.332018
  H      -2.124027     -6.732265      7.487979
  H      -1.710027     -5.250834      8.413815
  H      -3.189898     -3.682311      9.049426
  H      -0.050816     -3.727200      4.546593
  H       2.417964     -3.763324      4.376401
  H       3.763537     -5.209126      5.943777
  H       0.151591     -6.501062      7.860195
  N      -3.558598     -3.066185      5.163159
  H      -4.176428     -2.311320      5.517121
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.314904090806
  N      -3.116171     -3.727598      2.360674
  C      -2.688840     -4.585727      1.223181
  C      -2.218050     -5.946249      1.722358
  N      -3.209902     -6.455593      2.691469
  C      -4.455489     -6.950155      2.063670
  C      -5.567009     -6.889027      3.104551
  N      -5.574747     -5.563518      3.775234
  Mo     -3.861620     -4.474993      4.084691
  N      -2.312088     -5.468415      5.018697
  C      -1.745321     -6.772147      4.614229
  C      -2.650460     -7.467012      3.609962
  H      -1.623574     -7.427280      5.493650
  H      -0.729311     -6.622825      4.206228
  H      -3.482432     -7.933959      4.151651
  H      -2.115289     -8.254226      3.049011
  H      -6.516909     -7.054328      2.576921
  H      -5.490621     -7.700886      3.849356
  H      -4.719400     -6.284736      1.230539
  H      -4.318757     -7.971959      1.663111
  H      -1.861785     -4.106647      0.680582
  H      -3.517469     -4.703991      0.500515
  H      -1.264273     -5.813359      2.251007
  H      -2.063606     -6.659379      0.892565
  C      -2.857889     -2.275846      2.103683
  C      -3.535730     -1.816384      0.772147
  C      -3.309062     -0.366378      0.473030
  S      -2.426105      0.184795     -0.805203
  C      -3.901672      0.654719      1.378900
  O      -4.584748      0.388623      2.358986
  C      -1.376909     -1.945162      2.180562
  C      -0.498096     -2.059874      1.092494
  C       0.856334     -1.753045      1.237721
  C       1.360648     -1.314407      2.463890
  C       0.470814     -1.186612      3.524018
  F       0.944600     -0.757679      4.724285
  C      -0.878921     -1.492629      3.409083
  C      -6.976454     -5.080845      4.021469
  C      -7.649640     -4.684414      2.676545
  C      -7.558011     -3.223907      2.309032
  S      -8.700074     -2.525521      1.293707
  C      -6.520992     -2.376204      2.814715
  O      -5.525045     -2.693347      3.529754
  C      -7.855458     -6.042948      4.818909
  C      -8.109767     -5.762301      6.168424
  C      -8.943698     -6.582826      6.929426
  C      -9.550313     -7.705225      6.363208
  C      -9.308155     -7.957083      5.018704
  F      -9.908862     -9.029815      4.430034
  C      -8.490531     -7.150991      4.237472
  C      -1.666870     -4.986337      6.258198
  C      -2.271211     -5.676568      7.539750
  C      -3.717893     -5.350645      7.667994
  S      -4.866739     -6.125765      6.768386
  C      -4.054826     -4.141828      8.471741
  O      -5.156729     -3.620921      8.548028
  C      -0.150116     -5.099855      6.196061
  C       0.508374     -4.351890      5.209033
  C       1.895529     -4.379464      5.093252
  C       2.663351     -5.167705      5.955614
  C       1.992412     -5.913450      6.916610
  F       2.717205     -6.695763      7.761596
  C       0.607768     -5.897291      7.057934
  H      -3.361654     -1.733040      2.907919
  H      -4.614341     -1.992989      0.898782
  H      -3.183158     -2.410563     -0.078188
  H      -3.676260      1.705445      1.083211
  H      -0.869882     -2.340993      0.107470
  H       1.526076     -1.839285      0.380993
  H       2.411781     -1.058329      2.596957
  H      -1.542765     -1.396232      4.270883
  H      -6.887490     -4.188132      4.647529
  H      -7.208300     -5.276249      1.855341
  H      -8.714936     -4.951770      2.688977
  H      -6.618916     -1.304854      2.555763
  H      -7.641835     -4.895096      6.633377
  H      -9.126135     -6.343347      7.977944
  H     -10.205932     -8.361929      6.934956
  H      -8.399277     -7.391722      3.178366
  H      -1.915183     -3.916052      6.328798
  H      -2.120470     -6.762958      7.470809
  H      -1.706143     -5.284350      8.400229
  H      -3.189435     -3.722719      9.046560
  H      -0.079217     -3.741137      4.523214
  H       2.387123     -3.769780      4.333106
  H       3.750728     -5.206305      5.893487
  H       0.159455     -6.509863      7.839997
  N      -3.573310     -3.090973      5.157434
  H      -4.193545     -2.334015      5.498711
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.317496466692
  N      -3.118477     -3.743719      2.354285
  C      -2.687619     -4.595038      1.216720
  C      -2.226906     -5.956820      1.711981
  N      -3.218989     -6.461645      2.680282
  C      -4.462723     -6.955992      2.054060
  C      -5.572464     -6.893569      3.093023
  N      -5.576800     -5.567296      3.752109
  Mo     -3.872080     -4.493523      4.055056
  N      -2.327993     -5.479917      4.996375
  C      -1.750722     -6.773600      4.589483
  C      -2.658751     -7.473090      3.595088
  H      -1.616341     -7.425993      5.468638
  H      -0.739965     -6.614328      4.172851
  H      -3.488683     -7.938629      4.141061
  H      -2.125809     -8.260198      3.031991
  H      -6.521683     -7.060622      2.565005
  H      -5.496787     -7.700046      3.843197
  H      -4.725162     -6.292983      1.218519
  H      -4.326354     -7.979546      1.658032
  H      -1.855484     -4.114453      0.684229
  H      -3.512003     -4.703631      0.487997
  H      -1.272538     -5.830676      2.241079
  H      -2.078109     -6.671198      0.882542
  C      -2.851299     -2.291662      2.112384
  C      -3.508399     -1.816765      0.776705
  C      -3.268535     -0.364937      0.496880
  S      -2.358205      0.191339     -0.761196
  C      -3.873632      0.650251      1.398402
  O      -4.584080      0.379000      2.358346
  C      -1.371264     -1.964396      2.217753
  C      -0.470409     -2.086037      1.148603
  C       0.882043     -1.783921      1.321539
  C       1.361836     -1.344184      2.557267
  C       0.450937     -1.209849      3.598690
  F       0.901357     -0.779509      4.807548
  C      -0.896763     -1.509351      3.455317
  C      -6.970854     -5.075071      4.005073
  C      -7.661171     -4.692561      2.667399
  C      -7.556304     -3.242420      2.263915
  S      -8.670944     -2.571087      1.201168
  C      -6.527307     -2.386523      2.768684
  O      -5.532511     -2.688952      3.491604
  C      -7.841000     -6.019705      4.829328
  C      -8.079344     -5.709750      6.174986
  C      -8.904658     -6.513391      6.962952
  C      -9.515788     -7.648832      6.428306
  C      -9.285767     -7.932127      5.087707
  F      -9.888477     -9.020593      4.530719
  C      -8.477621     -7.142927      4.279654
  C      -1.689744     -4.996361      6.235649
  C      -2.272982     -5.706097      7.513877
  C      -3.724667     -5.406306      7.650279
  S      -4.863235     -6.203987      6.761168
  C      -4.078081     -4.206896      8.462682
  O      -5.190499     -3.711349      8.554200
  C      -0.171927     -5.076598      6.161615
  C       0.465706     -4.313998      5.171092
  C       1.852778     -4.315587      5.045805
  C       2.641641     -5.090646      5.901464
  C       1.991414     -5.849590      6.866108
  F       2.736617     -6.619972      7.704292
  C       0.607754     -5.859567      7.017186
  H      -3.366213     -1.757118      2.915463
  H      -4.589416     -1.989637      0.887125
  H      -3.146405     -2.404150     -0.074329
  H      -3.634518      1.702735      1.120201
  H      -0.823279     -2.368683      0.156985
  H       1.569802     -1.875449      0.479632
  H       2.411213     -1.092368      2.711745
  H      -1.580836     -1.409000      4.300342
  H      -6.864869     -4.174899      4.618111
  H      -7.255545     -5.307545      1.844784
  H      -8.730446     -4.942246      2.710931
  H      -6.627940     -1.318490      2.495870
  H      -7.602796     -4.834842      6.617111
  H      -9.075033     -6.251473      8.008245
  H     -10.164259     -8.293409      7.021827
  H      -8.394317     -7.409685      3.226132
  H      -1.960972     -3.932676      6.316594
  H      -2.105217     -6.789385      7.437545
  H      -1.709853     -5.309549      8.373834
  H      -3.214527     -3.770144      9.027160
  H      -0.136068     -3.712212      4.488891
  H       2.328723     -3.697611      4.282393
  H       3.729131     -5.109058      5.830836
  H       0.178547     -6.482372      7.802027
  N      -3.613145     -3.118272      5.138808
  H      -4.225562     -2.349070      5.458648
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.319088717129
  N      -3.110100     -3.756169      2.352997
  C      -2.682181     -4.601759      1.214602
  C      -2.229752     -5.966292      1.704684
  N      -3.222009     -6.468354      2.672217
  C      -4.466368     -6.957433      2.047107
  C      -5.573655     -6.892219      3.086094
  N      -5.570514     -5.568891      3.743980
  Mo     -3.869759     -4.508826      4.040604
  N      -2.337780     -5.494239      4.987189
  C      -1.757102     -6.782477      4.577915
  C      -2.665299     -7.480618      3.586175
  H      -1.617720     -7.435209      5.455800
  H      -0.748742     -6.617595      4.157887
  H      -3.496739     -7.943602      4.132060
  H      -2.133556     -8.269037      3.023752
  H      -6.524727     -7.053747      2.559429
  H      -5.500268     -7.698479      3.836370
  H      -4.726548     -6.292588      1.212320
  H      -4.334705     -7.981234      1.650063
  H      -1.846154     -4.122652      0.686789
  H      -3.506075     -4.700993      0.484231
  H      -1.273689     -5.848763      2.232463
  H      -2.087063     -6.678450      0.872301
  C      -2.853934     -2.302433      2.119806
  C      -3.494315     -1.828111      0.776841
  C      -3.255746     -0.374607      0.502422
  S      -2.327990      0.185448     -0.741062
  C      -3.879144      0.636754      1.395235
  O      -4.604073      0.360841      2.343129
  C      -1.379222     -1.960538      2.248167
  C      -0.457783     -2.086287      1.197237
  C       0.887231     -1.763968      1.389664
  C       1.338785     -1.298600      2.626603
  C       0.407931     -1.160933      3.649651
  F       0.830598     -0.706694      4.859589
  C      -0.932721     -1.481452      3.487183
  C      -6.958762     -5.066829      3.997305
  C      -7.655895     -4.699305      2.660832
  C      -7.535265     -3.259208      2.227752
  S      -8.627602     -2.607506      1.130536
  C      -6.509746     -2.396015      2.727470
  O      -5.519343     -2.684443      3.461617
  C      -7.825621     -5.998314      4.839062
  C      -8.063443     -5.663447      6.178736
  C      -8.885522     -6.454336      6.982731
  C      -9.492677     -7.602122      6.470550
  C      -9.261877     -7.911146      5.135710
  F      -9.859252     -9.013676      4.601118
  C      -8.457521     -7.134755      4.311661
  C      -1.699494     -5.009599      6.224592
  C      -2.270622     -5.724536      7.502610
  C      -3.724480     -5.437085      7.645242
  S      -4.860391     -6.247388      6.767294
  C      -4.082374     -4.239054      8.457515
  O      -5.198033     -3.751029      8.552868
  C      -0.181597     -5.082778      6.141503
  C       0.447313     -4.329504      5.138221
  C       1.833334     -4.332400      5.001427
  C       2.629716     -5.098271      5.858566
  C       1.988050     -5.846968      6.836394
  F       2.740270     -6.608309      7.676693
  C       0.605572     -5.856566      6.998449
  H      -3.386180     -1.776739      2.917210
  H      -4.576131     -2.005614      0.871183
  H      -3.117233     -2.411173     -0.070646
  H      -3.637925      1.690564      1.124103
  H      -0.789343     -2.386893      0.203581
  H       1.591212     -1.858787      0.561666
  H       2.381776     -1.030314      2.795930
  H      -1.633631     -1.377609      4.317786
  H      -6.844259     -4.159201      4.597430
  H      -7.272455     -5.336763      1.844814
  H      -8.728468     -4.931777      2.722040
  H      -6.608279     -1.333211      2.433975
  H      -7.587825     -4.779619      6.603814
  H      -9.055289     -6.173338      8.023134
  H     -10.138134     -8.237522      7.077095
  H      -8.371998     -7.422886      3.263930
  H      -1.976485     -3.947712      6.307561
  H      -2.095677     -6.806627      7.426811
  H      -1.706905     -5.324515      8.360576
  H      -3.218178     -3.793087      9.013410
  H      -0.160399     -3.735568      4.454558
  H       2.302399     -3.723744      4.226443
  H       3.716551     -5.117413      5.778719
  H       0.182700     -6.471943      7.792471
  N      -3.629587     -3.139402      5.131249
  H      -4.243728     -2.368345      5.438877
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.321053859764
  N      -3.101411     -3.771355      2.349506
  C      -2.679873     -4.607143      1.208807
  C      -2.237790     -5.975065      1.688418
  N      -3.229162     -6.477061      2.652863
  C      -4.472374     -6.961738      2.029320
  C      -5.576048     -6.896211      3.068861
  N      -5.567772     -5.575941      3.720692
  Mo     -3.874523     -4.528695      4.013856
  N      -2.358568     -5.508172      4.966176
  C      -1.768752     -6.786442      4.553874
  C      -2.674617     -7.487200      3.566644
  H      -1.619711     -7.438065      5.430634
  H      -0.764350     -6.610710      4.129027
  H      -3.506868     -7.948872      4.112395
  H      -2.141651     -8.276526      3.006460
  H      -6.528903     -7.056821      2.545335
  H      -5.501552     -7.700249      3.821116
  H      -4.731403     -6.295083      1.195478
  H      -4.344380     -7.985549      1.630740
  H      -1.839783     -4.129331      0.686361
  H      -3.504093     -4.692250      0.477218
  H      -1.279654     -5.869577      2.214859
  H      -2.102218     -6.682071      0.850423
  C      -2.851011     -2.316600      2.131679
  C      -3.461782     -1.833602      0.779527
  C      -3.210049     -0.379756      0.517006
  S      -2.245737      0.179145     -0.698733
  C      -3.852021      0.630398      1.397703
  O      -4.607419      0.352671      2.321320
  C      -1.381749     -1.965271      2.295625
  C      -0.434034     -2.090691      1.268220
  C       0.903134     -1.755264      1.490102
  C       1.321035     -1.276998      2.733785
  C       0.365514     -1.141079      3.733876
  F       0.755623     -0.676499      4.950669
  C      -0.968147     -1.473555      3.541673
  C      -6.947038     -5.063703      3.983244
  C      -7.662495     -4.718427      2.652730
  C      -7.524992     -3.294868      2.172801
  S      -8.586260     -2.678067      1.027486
  C      -6.506819     -2.418465      2.666148
  O      -5.522808     -2.689731      3.413433
  C      -7.803067     -5.974878      4.856735
  C      -8.016096     -5.611820      6.193151
  C      -8.826536     -6.382923      7.027481
  C      -9.445076     -7.539359      6.549797
  C      -9.237128     -7.877785      5.218161
  F      -9.844675     -8.990960      4.718163
  C      -8.445602     -7.121076      4.363971
  C      -1.722459     -5.019643      6.201638
  C      -2.274229     -5.742732      7.479270
  C      -3.732588     -5.481399      7.626644
  S      -4.855438     -6.318384      6.760605
  C      -4.105813     -4.287556      8.437271
  O      -5.230537     -3.821648      8.542928
  C      -0.204100     -5.074182      6.107409
  C       0.410250     -4.325885      5.090943
  C       1.794944     -4.321840      4.941136
  C       2.604836     -5.073319      5.798789
  C       1.977716     -5.814332      6.791235
  F       2.742492     -6.561510      7.633132
  C       0.596685     -5.832284      6.965608
  H      -3.404191     -1.801460      2.921846
  H      -4.545946     -2.007693      0.849843
  H      -3.068095     -2.412301     -0.063483
  H      -3.596697      1.684397      1.140464
  H      -0.739537     -2.400148      0.268866
  H       1.627592     -1.849556      0.679830
  H       2.357499     -0.999015      2.926334
  H      -1.689826     -1.369677      4.353841
  H      -6.817038     -4.145793      4.564031
  H      -7.315683     -5.387121      1.845579
  H      -8.738138     -4.927225      2.746057
  H      -6.604469     -1.362689      2.346987
  H      -7.528048     -4.722148      6.591731
  H      -8.976153     -6.080651      8.065039
  H     -10.081551     -8.160037      7.180670
  H      -8.376718     -7.432352      3.321673
  H      -2.012809     -3.961845      6.288826
  H      -2.082121     -6.822160      7.407339
  H      -1.713973     -5.332594      8.334810
  H      -3.244713     -3.824756      8.983971
  H      -0.207457     -3.742699      4.407178
  H       2.252502     -3.720614      4.153663
  H       3.690920     -5.086828      5.707728
  H       0.184834     -6.442286      7.769456
  N      -3.672109     -3.168067      5.116889
  H      -4.288770     -2.394716      5.405073
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.322333526482
  N      -3.089499     -3.786504      2.348379
  C      -2.677603     -4.619578      1.208157
  C      -2.245199     -5.990062      1.684561
  N      -3.235506     -6.487120      2.650965
  C      -4.479324     -6.970043      2.031087
  C      -5.579459     -6.896400      3.070546
  N      -5.564360     -5.575119      3.709411
  Mo     -3.872128     -4.542911      3.999279
  N      -2.364962     -5.519371      4.956945
  C      -1.774827     -6.793750      4.546525
  C      -2.683020     -7.495497      3.565816
  H      -1.619722     -7.442664      5.424121
  H      -0.773495     -6.615584      4.115525
  H      -3.516261     -7.952947      4.113694
  H      -2.152324     -8.288286      3.008418
  H      -6.534801     -7.057953      2.551645
  H      -5.503771     -7.694964      3.828404
  H      -4.736170     -6.306526      1.194031
  H      -4.355753     -7.996147      1.637197
  H      -1.834010     -4.147934      0.685375
  H      -3.503857     -4.695412      0.477969
  H      -1.283855     -5.893865      2.206811
  H      -2.118369     -6.695930      0.844189
  C      -2.849594     -2.330757      2.141088
  C      -3.448978     -1.842913      0.786335
  C      -3.204446     -0.385367      0.535977
  S      -2.230136      0.188903     -0.664119
  C      -3.868789      0.612395      1.414331
  O      -4.635620      0.320041      2.323982
  C      -1.385858     -1.967109      2.323579
  C      -0.421579     -2.092227      1.311886
  C       0.908257     -1.739887      1.550711
  C       1.302264     -1.245440      2.795843
  C       0.331070     -1.113126      3.781100
  F       0.697692     -0.636340      5.000269
  C      -0.995949     -1.461703      3.571872
  C      -6.937294     -5.051925      3.973087
  C      -7.661749     -4.714070      2.647118
  C      -7.507927     -3.302413      2.140029
  S      -8.541087     -2.707586      0.958871
  C      -6.494426     -2.420351      2.632927
  O      -5.516173     -2.689097      3.386640
  C      -7.790531     -5.954001      4.857929
  C      -7.998507     -5.577486      6.191327
  C      -8.805906     -6.340147      7.036146
  C      -9.424307     -7.502211      6.572258
  C      -9.219050     -7.855533      5.243962
  F      -9.824935     -8.976154      4.758782
  C      -8.431420     -7.106998      4.379096
  C      -1.726661     -5.022522      6.185502
  C      -2.264402     -5.743123      7.469187
  C      -3.725555     -5.503542      7.619092
  S      -4.838061     -6.367969      6.768848
  C      -4.114384     -4.310088      8.422396
  O      -5.246323     -3.861722      8.530055
  C      -0.207861     -5.072877      6.082360
  C       0.400671     -4.342472      5.049302
  C       1.784640     -4.342238      4.891744
  C       2.599514     -5.078319      5.757966
  C       1.978419     -5.800206      6.767552
  F       2.747331     -6.532016      7.619185
  C       0.598318     -5.815115      6.949529
  H      -3.416081     -1.825509      2.927903
  H      -4.532802     -2.023936      0.843974
  H      -3.042662     -2.412021     -0.057175
  H      -3.615925      1.670361      1.171383
  H      -0.708439     -2.414104      0.310949
  H       1.645862     -1.833301      0.752292
  H       2.332634     -0.954639      3.001601
  H      -1.730137     -1.359564      4.372852
  H      -6.799388     -4.130320      4.545880
  H      -7.342761     -5.403803      1.846553
  H      -8.739837     -4.901038      2.760424
  H      -6.589727     -1.367969      2.301826
  H      -7.508170     -4.684179      6.579065
  H      -8.951567     -6.027913      8.071258
  H     -10.058125     -8.116875      7.211613
  H      -8.362206     -7.430129      3.340408
  H      -2.022112     -3.966370      6.269958
  H      -2.057319     -6.820287      7.406383
  H      -1.707151     -5.319089      8.319893
  H      -3.256168     -3.823194      8.952163
  H      -0.221146     -3.771062      4.359700
  H       2.237586     -3.756830      4.090067
  H       3.684967     -5.094328      5.660178
  H       0.190356     -6.410611      7.765942
  N      -3.691982     -3.186004      5.106190
  H      -4.299719     -2.403040      5.381593
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.323254565872
  N      -3.083876     -3.792468      2.345279
  C      -2.678230     -4.617960      1.202186
  C      -2.252942     -5.992335      1.668370
  N      -3.242693     -6.491740      2.631810
  C      -4.486641     -6.970197      2.013021
  C      -5.583163     -6.897891      3.054791
  N      -5.562993     -5.580242      3.694369
  Mo     -3.875260     -4.555698      3.983047
  N      -2.382679     -5.527393      4.941857
  C      -1.787545     -6.796471      4.529044
  C      -2.692286     -7.498400      3.548206
  H      -1.628046     -7.445540      5.405577
  H      -0.788079     -6.611802      4.096583
  H      -3.526956     -7.955800      4.093928
  H      -2.159070     -8.291658      2.993646
  H      -6.541199     -7.057141      2.540197
  H      -5.505464     -7.697515      3.811217
  H      -4.743487     -6.303156      1.178605
  H      -4.366864     -7.995221      1.614787
  H      -1.831763     -4.148047      0.681875
  H      -3.505420     -4.682995      0.472008
  H      -1.289724     -5.906652      2.188924
  H      -2.131135     -6.691474      0.821504
  C      -2.848416     -2.336431      2.148579
  C      -3.416718     -1.843238      0.783552
  C      -3.161192     -0.385722      0.541024
  S      -2.156110      0.186391     -0.633789
  C      -3.844817      0.612505      1.404619
  O      -4.637437      0.319735      2.291695
  C      -1.389987     -1.968415      2.365237
  C      -0.400583     -2.106200      1.379682
  C       0.921793     -1.745007      1.644515
  C       1.284051     -1.228697      2.890276
  C       0.289277     -1.085666      3.849973
  F       0.624550     -0.588196      5.069712
  C      -1.031271     -1.442704      3.614706
  C      -6.929921     -5.051757      3.967415
  C      -7.669342     -4.731670      2.646466
  C      -7.501738     -3.335512      2.102354
  S      -8.514005     -2.768848      0.891131
  C      -6.491687     -2.441694      2.585831
  O      -5.519912     -2.696093      3.350884
  C      -7.772018     -5.941735      4.874871
  C      -7.954106     -5.552358      6.208388
  C      -8.749898     -6.303308      7.074336
  C      -9.381642     -7.466517      6.632027
  C      -9.201148     -7.833419      5.303714
  F      -9.820529     -8.955897      4.840259
  C      -8.425681     -7.096706      4.418050
  C      -1.741498     -5.024865      6.166762
  C      -2.267163     -5.744638      7.452723
  C      -3.731756     -5.524443      7.605707
  S      -4.833287     -6.412123      6.766838
  C      -4.132283     -4.332245      8.403301
  O      -5.270098     -3.898778      8.515565
  C      -0.222762     -5.068505      6.054056
  C       0.375960     -4.352346      5.005164
  C       1.758417     -4.353069      4.836112
  C       2.581844     -5.073986      5.707227
  C       1.970560     -5.780213      6.733461
  F       2.747443     -6.496864      7.590902
  C       0.591822     -5.795537      6.926244
  H      -3.433860     -1.836587      2.924868
  H      -4.502190     -2.020576      0.815929
  H      -2.993113     -2.410116     -0.053014
  H      -3.582102      1.670217      1.171019
  H      -0.661920     -2.445426      0.377419
  H       1.678730     -1.848220      0.865600
  H       2.308030     -0.930513      3.116407
  H      -1.784037     -1.329694      4.396395
  H      -6.783306     -4.122916      4.525619
  H      -7.379385     -5.446932      1.857486
  H      -8.748556     -4.896906      2.783595
  H      -6.585232     -1.396625      2.231354
  H      -7.451182     -4.658652      6.578997
  H      -8.874548     -5.981648      8.109301
  H     -10.006913     -8.072208      7.288167
  H      -8.375702     -7.429363      3.381280
  H      -2.041386     -3.970152      6.249935
  H      -2.047155     -6.819752      7.398503
  H      -1.713402     -5.309595      8.300230
  H      -3.277392     -3.831102      8.924949
  H      -0.253052     -3.792998      4.312322
  H       2.202802     -3.780984      4.020260
  H       3.666428     -5.090276      5.600094
  H       0.190054     -6.379109      7.754173
  N      -3.724799     -3.204932      5.098466
  H      -4.339632     -2.426407      5.365912
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.324111588699
  N      -3.075873     -3.803323      2.342853
  C      -2.677599     -4.626716      1.199618
  C      -2.260863     -6.003915      1.662304
  N      -3.250726     -6.500744      2.626009
  C      -4.494672     -6.978209      2.008983
  C      -5.588732     -6.901046      3.051066
  N      -5.564174     -5.582206      3.681027
  Mo     -3.876679     -4.568057      3.969779
  N      -2.391359     -5.535469      4.931608
  C      -1.796323     -6.802682      4.521293
  C      -2.701966     -7.505626      3.544497
  H      -1.633252     -7.448965      5.399176
  H      -0.798769     -6.617338      4.084749
  H      -3.537602     -7.960185      4.091129
  H      -2.169590     -8.301556      2.992962
  H      -6.548678     -7.062947      2.540954
  H      -5.508501     -7.696799      3.811352
  H      -4.749939     -6.313057      1.172483
  H      -4.377528     -8.004561      1.613466
  H      -1.827918     -4.162476      0.679147
  H      -3.505799     -4.683996      0.469872
  H      -1.295545     -5.926568      2.180211
  H      -2.145112     -6.700923      0.812762
  C      -2.845475     -2.346700      2.156190
  C      -3.395745     -1.847158      0.786952
  C      -3.136687     -0.388275      0.555406
  S      -2.110158      0.190064     -0.597136
  C      -3.836975      0.603968      1.412926
  O      -4.648163      0.304307      2.280701
  C      -1.392632     -1.970721      2.395124
  C      -0.386149     -2.110007      1.427383
  C       0.928737     -1.735648      1.710543
  C       1.266413     -1.204730      2.957099
  C       0.255152     -1.061622      3.899294
  F       0.565544     -0.550048      5.119689
  C      -1.058571     -1.431021      3.645503
  C      -6.925898     -5.046272      3.959580
  C      -7.677671     -4.731964      2.645253
  C      -7.495552     -3.349280      2.073246
  S      -8.484983     -2.805447      0.834164
  C      -6.489225     -2.448637      2.553917
  O      -5.523452     -2.701165      3.324804
  C      -7.761684     -5.929221      4.879186
  C      -7.922939     -5.536370      6.214211
  C      -8.711797     -6.280583      7.092105
  C      -9.355891     -7.440887      6.660299
  C      -9.194360     -7.812377      5.330709
  F      -9.825742     -8.932846      4.878648
  C      -8.426455     -7.082163      4.433229
  C      -1.745895     -5.022834      6.148698
  C      -2.259709     -5.736551      7.441803
  C      -3.726959     -5.538650      7.595733
  S      -4.815019     -6.456632      6.772682
  C      -4.144866     -4.346565      8.383483
  O      -5.290390     -3.934522      8.501028
  C      -0.227002     -5.064089      6.027422
  C       0.366185     -4.368656      4.961258
  C       1.747944     -4.373081      4.785598
  C       2.576196     -5.075213      5.667349
  C       1.970679     -5.759631      6.711245
  F       2.751747     -6.457660      7.580199
  C       0.592855     -5.772201      6.910428
  H      -3.444185     -1.853472      2.926415
  H      -4.481753     -2.024107      0.803507
  H      -2.960662     -2.408643     -0.047336
  H      -3.567748      1.663129      1.193656
  H      -0.628369     -2.460765      0.424314
  H       1.699264     -1.839836      0.945188
  H       2.284082     -0.896420      3.197532
  H      -1.824297     -1.315761      4.413970
  H      -6.771816     -4.114663      4.510802
  H      -7.418851     -5.467136      1.864045
  H      -8.757560     -4.873544      2.804429
  H      -6.580656     -1.407294      2.187857
  H      -7.408306     -4.645710      6.576161
  H      -8.819898     -5.956811      8.128231
  H      -9.976190     -8.041457      7.325797
  H      -8.390181     -7.417153      3.396679
  H      -2.048972     -3.969120      6.227494
  H      -2.023804     -6.808812      7.399347
  H      -1.710807     -5.285320      8.284029
  H      -3.295406     -3.822382      8.891035
  H      -0.266929     -3.823755      4.260795
  H       2.187762     -3.818937      3.955245
  H       3.660173     -5.093660      5.554611
  H       0.194770     -6.339135      7.751421
  N      -3.750193     -3.220181      5.088487
  H      -4.357298     -2.434642      5.348708
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.324849223328
  N      -3.071238     -3.809230      2.339540
  C      -2.679328     -4.629825      1.195234
  C      -2.270224     -6.010445      1.652813
  N      -3.260172     -6.506298      2.616152
  C      -4.504678     -6.981402      2.000538
  C      -5.595825     -6.901675      3.044339
  N      -5.565996     -5.583359      3.670649
  Mo     -3.878884     -4.577807      3.958833
  N      -2.402310     -5.540951      4.921339
  C      -1.807719     -6.807263      4.512237
  C      -2.713297     -7.509889      3.536968
  H      -1.642975     -7.451914      5.390964
  H      -0.811267     -6.621626      4.073391
  H      -3.550216     -7.962434      4.083284
  H      -2.180968     -8.307843      2.988259
  H      -6.558300     -7.063608      2.538971
  H      -5.513343     -7.696316      3.805535
  H      -4.758995     -6.315770      1.164032
  H      -4.390733     -8.007999      1.604675
  H      -1.826644     -4.170317      0.674985
  H      -3.508246     -4.679455      0.465645
  H      -1.302965     -5.941864      2.168245
  H      -2.159917     -6.703875      0.799530
  C      -2.843103     -2.352569      2.162113
  C      -3.368744     -1.846742      0.786288
  C      -3.104864     -0.386616      0.566147
  S      -2.054339      0.197160     -0.561220
  C      -3.826653      0.600576      1.412123
  O      -4.659150      0.294960      2.257269
  C      -1.395649     -1.973649      2.428782
  C      -0.368160     -2.127511      1.485676
  C       0.939903     -1.747126      1.791313
  C       1.250074     -1.195619      3.036083
  C       0.218671     -1.039437      3.953923
  F       0.501121     -0.506967      5.172046
  C      -1.088995     -1.414634      3.677673
  C      -6.923538     -5.042507      3.955512
  C      -7.687431     -4.737149      2.647058
  C      -7.490970     -3.369353      2.045396
  S      -8.459808     -2.850171      0.780891
  C      -6.487197     -2.460004      2.519208
  O      -5.527760     -2.705624      3.297994
  C      -7.750847     -5.920284      4.887498
  C      -7.890435     -5.525940      6.224430
  C      -8.670349     -6.265576      7.114008
  C      -9.326122     -7.422867      6.692002
  C      -9.185019     -7.796578      5.360614
  F      -9.828342     -8.914489      4.919057
  C      -8.426429     -7.070902      4.451696
  C      -1.750293     -5.018685      6.130733
  C      -2.253085     -5.725799      7.430402
  C      -3.722829     -5.547580      7.587111
  S      -4.799409     -6.493273      6.780660
  C      -4.154677     -4.354788      8.364671
  O      -5.306029     -3.959268      8.485595
  C      -0.231624     -5.058101      5.999421
  C       0.354097     -4.382203      4.916499
  C       1.734688     -4.389876      4.731966
  C       2.569350     -5.073703      5.621972
  C       1.971458     -5.737515      6.683221
  F       2.758495     -6.417072      7.561420
  C       0.594880     -5.748014      6.890855
  H      -3.456537     -1.863619      2.923329
  H      -4.455141     -2.022650      0.781668
  H      -2.918606     -2.403423     -0.043245
  H      -3.551386      1.660964      1.206519
  H      -0.588291     -2.495858      0.483835
  H       1.727068     -1.862824      1.044749
  H       2.261944     -0.882456      3.293974
  H      -1.870421     -1.286972      4.427964
  H      -6.764354     -4.107361      4.498755
  H      -7.458574     -5.492961      1.876435
  H      -8.767271     -4.854544      2.827094
  H      -6.575965     -1.424514      2.135997
  H      -7.365274     -4.638122      6.578206
  H      -8.761124     -5.941203      8.151579
  H      -9.940003     -8.019862      7.366614
  H      -8.405462     -7.406309      3.414831
  H      -2.054891     -3.965530      6.205078
  H      -2.003228     -6.795308      7.399512
  H      -1.708273     -5.259698      8.267249
  H      -3.309585     -3.809030      8.856438
  H      -0.284585     -3.851255      4.210474
  H       2.168008     -3.852503      3.887473
  H       3.652543     -5.093811      5.502181
  H       0.201611     -6.299178      7.744367
  N      -3.776728     -3.233106      5.081239
  H      -4.381751     -2.446243      5.339087
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.325587156634
  N      -3.066244     -3.815647      2.335942
  C      -2.680164     -4.634955      1.190846
  C      -2.278959     -6.018698      1.644970
  N      -3.269652     -6.512635      2.608155
  C      -4.514363     -6.986273      1.993039
  C      -5.603947     -6.903327      3.037425
  N      -5.569873     -5.584348      3.658537
  Mo     -3.881788     -4.587012      3.947640
  N      -2.411911     -5.546396      4.911625
  C      -1.818711     -6.812876      4.505023
  C      -2.724730     -7.515231      3.531284
  H      -1.653762     -7.455377      5.385256
  H      -0.822796     -6.628632      4.064442
  H      -3.562923     -7.965305      4.077668
  H      -2.193105     -8.315417      2.985167
  H      -6.568166     -7.066849      2.536028
  H      -5.519314     -7.695938      3.800549
  H      -4.767026     -6.320991      1.155686
  H      -4.402646     -8.013472      1.598161
  H      -1.824598     -4.180796      0.670488
  H      -3.509560     -4.677895      0.461250
  H      -1.310117     -5.958007      2.158348
  H      -2.173681     -6.709775      0.789088
  C      -2.839342     -2.358740      2.166852
  C      -3.343046     -1.847438      0.785473
  C      -3.073170     -0.386661      0.575898
  S      -1.997438      0.200216     -0.525493
  C      -3.812312      0.596990      1.411132
  O      -4.665975      0.287733      2.233543
  C      -1.397776     -1.974646      2.457688
  C      -0.352552     -2.136205      1.535696
  C       0.948026     -1.746019      1.860296
  C       1.233091     -1.177046      3.103255
  C       0.184620     -1.014612      4.000296
  F       0.441412     -0.464311      5.216132
  C      -1.116201     -1.399013      3.704837
  C      -6.923014     -5.038494      3.951685
  C      -7.700244     -4.737914      2.650770
  C      -7.489915     -3.385239      2.020400
  S      -8.439248     -2.890809      0.732457
  C      -6.487959     -2.468244      2.487127
  O      -5.534469     -2.709960      3.272088
  C      -7.741307     -5.912462      4.894902
  C      -7.853760     -5.521845      6.235333
  C      -8.623467     -6.258664      7.136003
  C      -9.294943     -7.409574      6.721536
  C      -9.179363     -7.780498      5.386814
  F      -9.838273     -8.892662      4.953685
  C      -8.431435     -7.057497      4.467082
  C      -1.753930     -5.014510      6.113392
  C      -2.247485     -5.713774      7.420013
  C      -3.719326     -5.555561      7.577419
  S      -4.781895     -6.530663      6.787409
  C      -4.167536     -4.361523      8.342342
  O      -5.325346     -3.985997      8.468219
  C      -0.235449     -5.054123      5.974343
  C       0.346085     -4.398505      4.876557
  C       1.726054     -4.410932      4.686807
  C       2.564312     -5.077157      5.586613
  C       1.970817     -5.719599      6.663143
  F       2.761072     -6.381173      7.552115
  C       0.595053     -5.726478      6.875708
  H      -3.466216     -1.873663      2.919563
  H      -4.429669     -2.021408      0.762356
  H      -2.880071     -2.400514     -0.039416
  H      -3.529199      1.657905      1.219218
  H      -0.553140     -2.518796      0.535158
  H       1.749289     -1.867718      1.129832
  H       2.238711     -0.856454      3.375916
  H      -1.911155     -1.263620      4.439207
  H      -6.757480     -4.101292      4.489137
  H      -7.503997     -5.511972      1.889577
  H      -8.778965     -4.829696      2.853065
  H      -6.573762     -1.437978      2.089159
  H      -7.314922     -4.639696      6.582848
  H      -8.692788     -5.937736      8.176270
  H      -9.901491     -8.004294      7.404745
  H      -8.429475     -7.389438      3.428895
  H      -2.059250     -3.961602      6.182998
  H      -1.983222     -6.780091      7.401193
  H      -1.708256     -5.231898      8.251612
  H      -3.328871     -3.794124      8.820400
  H      -0.295586     -3.880613      4.163535
  H       2.155842     -3.890617      3.830142
  H       3.646975     -5.099900      5.462575
  H       0.204542     -6.261478      7.740568
  N      -3.802709     -3.244662      5.072227
  H      -4.401086     -2.453219      5.328705
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.326366213706
  N      -3.062718     -3.821341      2.331139
  C      -2.682525     -4.639294      1.184927
  C      -2.289304     -6.026410      1.635403
  N      -3.280517     -6.518252      2.599045
  C      -4.525972     -6.990014      1.984852
  C      -5.613537     -6.904053      3.030643
  N      -5.574096     -5.584784      3.648029
  Mo     -3.884896     -4.596512      3.936635
  N      -2.421755     -5.551521      4.901601
  C      -1.830288     -6.818542      4.496885
  C      -2.737280     -7.520215      3.524432
  H      -1.665427     -7.459146      5.378501
  H      -0.834885     -6.636054      4.054486
  H      -3.576610     -7.967910      4.071006
  H      -2.206647     -8.322568      2.980563
  H      -6.579866     -7.067898      2.533448
  H      -5.527072     -7.695398      3.794890
  H      -4.777243     -6.324578      1.147135
  H      -4.416903     -8.017606      1.590351
  H      -1.824062     -4.190798      0.664230
  H      -3.512338     -4.675489      0.455291
  H      -1.318677     -5.973981      2.146227
  H      -2.189633     -6.715103      0.776875
  C      -2.835083     -2.364418      2.171502
  C      -3.312948     -1.845638      0.784231
  C      -3.038210     -0.383577      0.588774
  S      -1.935300      0.209622     -0.481666
  C      -3.800285      0.594238      1.410276
  O      -4.677321      0.279009      2.205411
  C      -1.399683     -1.978539      2.490593
  C      -0.334385     -2.153657      1.594481
  C       0.958708     -1.758398      1.941981
  C       1.216563     -1.171403      3.182541
  C       0.148853     -0.997102      4.054131
  F       0.377972     -0.428471      5.267025
  C      -1.145296     -1.385876      3.735456
  C      -6.923235     -5.034227      3.949150
  C      -7.713771     -4.740626      2.655704
  C      -7.487766     -3.406193      1.992914
  S      -8.415227     -2.941590      0.679203
  C      -6.488309     -2.479549      2.450609
  O      -5.541502     -2.713720      3.243608
  C      -7.732105     -5.904365      4.903871
  C      -7.819072     -5.516725      6.246946
  C      -8.578989     -6.250679      7.158170
  C      -9.264870     -7.395820      6.751608
  C      -9.173296     -7.764595      5.414337
  F      -9.846699     -8.871512      4.989944
  C      -8.435726     -7.044296      4.484276
  C      -1.756448     -5.008916      6.094885
  C      -2.239214     -5.699667      7.409223
  C      -3.713196     -5.563054      7.568683
  S      -4.760826     -6.569657      6.798239
  C      -4.178735     -4.366988      8.318516
  O      -5.342737     -4.011066      8.447448
  C      -0.238420     -5.046658      5.945860
  C       0.335816     -4.409581      4.833277
  C       1.714705     -4.424692      4.635614
  C       2.559315     -5.072491      5.542767
  C       1.973319     -5.694961      6.634911
  F       2.769631     -6.337565      7.532336
  C       0.598789     -5.700598      6.854883
  H      -3.476319     -1.882837      2.914314
  H      -4.399232     -2.018393      0.738828
  H      -2.834224     -2.393350     -0.035257
  H      -3.510314      1.656263      1.235239
  H      -0.513266     -2.551938      0.595987
  H       1.775964     -1.890624      1.231293
  H       2.216001     -0.847241      3.473023
  H      -1.955587     -1.238544      4.450357
  H      -6.752346     -4.094263      4.479671
  H      -7.552954     -5.534889      1.907362
  H      -8.790441     -4.803065      2.880868
  H      -6.570833     -1.456411      2.033681
  H      -7.267736     -4.639850      6.588253
  H      -8.628144     -5.932644      8.200450
  H      -9.864322     -7.988243      7.443050
  H      -8.451799     -7.373149      3.445187
  H      -2.063218     -3.956556      6.159585
  H      -1.959405     -6.762145      7.403359
  H      -1.705901     -5.200613      8.234599
  H      -3.347140     -3.774069      8.777585
  H      -0.311046     -3.904910      4.115387
  H       2.138325     -3.920477      3.766469
  H       3.641227     -5.096205      5.412474
  H       0.213434     -6.220619      7.730991
  N      -3.830649     -3.256458      5.063351
  H      -4.422469     -2.461335      5.321247
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.327144878749
  N      -3.057823     -3.826614      2.325808
  C      -2.682733     -4.643549      1.178773
  C      -2.297207     -6.033707      1.626332
  N      -3.289450     -6.523213      2.590164
  C      -4.535533     -6.992896      1.976064
  C      -5.622046     -6.903840      3.022500
  N      -5.577631     -5.584229      3.636637
  Mo     -3.886555     -4.604623      3.925896
  N      -2.429998     -5.556519      4.892614
  C      -1.840949     -6.824663      4.490136
  C      -2.748543     -7.524886      3.517882
  H      -1.677933     -7.463720      5.373214
  H      -0.845317     -6.644818      4.047222
  H      -3.589444     -7.970003      4.064138
  H      -2.219039     -8.329420      2.976201
  H      -6.590021     -7.067905      2.528641
  H      -5.534438     -7.694106      3.787772
  H      -4.784852     -6.327114      1.137993
  H      -4.428886     -8.020838      1.581940
  H      -1.821604     -4.200344      0.657727
  H      -3.512743     -4.673809      0.448947
  H      -1.325191     -5.989018      2.135146
  H      -2.202526     -6.720412      0.765612
  C      -2.831730     -2.369416      2.174091
  C      -3.288271     -1.845318      0.781998
  C      -3.010721     -0.382094      0.598326
  S      -1.884010      0.216756     -0.443610
  C      -3.793118      0.590589      1.406784
  O      -4.690523      0.270345      2.176827
  C      -1.403204     -1.978072      2.516972
  C      -0.321400     -2.157610      1.641876
  C       0.963225     -1.751674      2.007975
  C       1.196426     -1.151246      3.247065
  C       0.113051     -0.975231      4.098560
  F       0.317307     -0.393674      5.309783
  C      -1.173485     -1.373133      3.760572
  C      -6.922344     -5.028860      3.947048
  C      -7.726722     -4.740418      2.661811
  C      -7.485110     -3.425321      1.966483
  S      -8.391645     -2.991452      0.628866
  C      -6.487339     -2.489422      2.413904
  O      -5.547284     -2.716635      3.214538
  C      -7.721224     -5.895508      4.913223
  C      -7.779434     -5.513390      6.259310
  C      -8.528533     -6.245251      7.181092
  C      -9.230959     -7.382911      6.782098
  C      -9.166226     -7.747285      5.441973
  F      -9.855691     -8.847576      5.026037
  C      -8.440044     -7.028924      4.501621
  C      -1.758302     -5.004860      6.078498
  C      -2.234063     -5.686127      7.399821
  C      -3.709842     -5.569232      7.558934
  S      -4.741351     -6.606304      6.806783
  C      -4.193121     -4.370732      8.292044
  O      -5.362997     -4.034603      8.424054
  C      -0.240479     -5.045163      5.923611
  C       0.332342     -4.426378      4.799894
  C       1.710771     -4.449065      4.598868
  C       2.556443     -5.083546      5.514229
  C       1.972206     -5.685883      6.618366
  F       2.769383     -6.314202      7.525065
  C       0.598248     -5.685505      6.841216
  H      -3.486203     -1.891872      2.907979
  H      -4.373763     -2.018090      0.717867
  H      -2.795597     -2.388343     -0.032367
  H      -3.498087      1.653558      1.246276
  H      -0.481038     -2.567927      0.644999
  H       1.793631     -1.886712      1.313192
  H       2.189042     -0.819787      3.552219
  H      -1.996550     -1.221219      4.459585
  H      -6.745191     -4.086733      4.471312
  H      -7.603064     -5.553592      1.927108
  H      -8.800044     -4.772000      2.910078
  H      -6.565949     -1.473784      1.977992
  H      -7.213864     -4.643313      6.594865
  H      -8.555100     -5.932021      8.225627
  H      -9.822540     -7.973582      7.481791
  H      -8.475942     -7.353239      3.461570
  H      -2.064148     -3.952260      6.137925
  H      -1.940304     -6.744806      7.407154
  H      -1.707601     -5.170745      8.219666
  H      -3.369679     -3.754492      8.734852
  H      -0.315272     -3.930521      4.076511
  H       2.133105     -3.960843      3.720208
  H       3.637901     -5.112064      5.381133
  H       0.213561     -6.190927      7.726003
  N      -3.856246     -3.266617      5.053703
  H      -4.440449     -2.467528      5.314453
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.327963364809
  N      -3.053768     -3.831753      2.320937
  C      -2.682797     -4.647529      1.173090
  C      -2.305681     -6.040937      1.617860
  N      -3.299447     -6.527701      2.581850
  C      -4.546383     -6.994801      1.967812
  C      -5.631625     -6.902989      3.015233
  N      -5.581617     -5.583292      3.627048
  Mo     -3.888314     -4.613458      3.916107
  N      -2.437465     -5.561831      4.883770
  C      -1.851320     -6.831315      4.482783
  C      -2.760880     -7.529757      3.511518
  H      -1.689526     -7.468880      5.367170
  H      -0.855884     -6.654406      4.038297
  H      -3.603175     -7.971959      4.058011
  H      -2.233393     -8.336593      2.971388
  H      -6.601238     -7.066201      2.524416
  H      -5.543430     -7.692792      3.780936
  H      -4.793789     -6.328285      1.129718
  H      -4.442340     -8.022917      1.573631
  H      -1.818442     -4.209673      0.652511
  H      -3.512265     -4.671595      0.442239
  H      -1.332487     -6.004396      2.124982
  H      -2.216091     -6.725861      0.755160
  C      -2.828390     -2.374414      2.177504
  C      -3.260163     -1.844724      0.779976
  C      -2.980710     -0.380129      0.609257
  S      -1.828289      0.225565     -0.399971
  C      -3.787456      0.586598      1.400728
  O      -4.707289      0.260527      2.141370
  C      -1.407413     -1.979796      2.547579
  C      -0.307736     -2.166242      1.696639
  C       0.968269     -1.753689      2.084746
  C       1.175390     -1.141576      3.322806
  C       0.075013     -0.961114      4.151057
  F       0.253316     -0.368713      5.361129
  C      -1.203888     -1.364190      3.790378
  C      -6.922435     -5.023145      3.945460
  C      -7.739698     -4.740964      2.668072
  C      -7.480753     -3.448434      1.937774
  S      -8.362242     -3.050388      0.573566
  C      -6.486508     -2.501586      2.375198
  O      -5.554175     -2.719413      3.185026
  C      -7.712306     -5.885747      4.922601
  C      -7.746815     -5.506190      6.270084
  C      -8.487177     -6.234800      7.201452
  C      -9.203127     -7.366774      6.810689
  C      -9.160293     -7.729669      5.469200
  F      -9.862811     -8.825148      5.062266
  C      -8.443572     -7.014344      4.519443
  C      -1.758010     -5.000101      6.060990
  C      -2.224352     -5.671929      7.389994
  C      -3.701675     -5.576528      7.550935
  S      -4.716277     -6.645789      6.820412
  C      -4.202712     -4.376772      8.268419
  O      -5.378086     -4.061593      8.406389
  C      -0.240731     -5.040657      5.897310
  C       0.326671     -4.439236      4.761446
  C       1.704090     -4.466269      4.553940
  C       2.554424     -5.085455      5.475274
  C       1.975892     -5.668862      6.592421
  F       2.777547     -6.280976      7.506203
  C       0.603016     -5.665525      6.821323
  H      -3.497222     -1.900421      2.900745
  H      -4.344214     -2.018097      0.694300
  H      -2.751167     -2.382665     -0.027754
  H      -3.487906      1.650689      1.256539
  H      -0.446597     -2.588141      0.701446
  H       1.812947     -1.893448      1.408296
  H       2.161088     -0.805953      3.645249
  H      -2.040838     -1.206097      4.471144
  H      -6.739828     -4.078376      4.462714
  H      -7.655776     -5.573892      1.950343
  H      -8.808438     -4.738216      2.939057
  H      -6.561209     -1.494731      1.918368
  H      -7.169809     -4.641337      6.599685
  H      -8.495172     -5.923972      8.246995
  H      -9.788314     -7.954841      7.517934
  H      -8.495436     -7.336548      3.479365
  H      -2.064010     -3.947633      6.115172
  H      -1.915576     -6.726096      7.410470
  H      -1.704541     -5.139433      8.203255
  H      -3.387639     -3.735094      8.690094
  H      -0.324482     -3.953910      4.034078
  H       2.121811     -3.993301      3.664865
  H       3.635160     -5.116428      5.336939
  H       0.222244     -6.156916      7.715533
  N      -3.883261     -3.277607      5.044737
  H      -4.458621     -2.474458      5.310546
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.328800369808
  N      -3.048318     -3.835477      2.317497
  C      -2.680951     -4.650535      1.169286
  C      -2.312717     -6.047155      1.611785
  N      -3.308771     -6.530786      2.575332
  C      -4.556181     -6.994921      1.960333
  C      -5.641054     -6.899890      3.007771
  N      -5.585730     -5.580379      3.618178
  Mo     -3.889273     -4.619639      3.908643
  N      -2.445027     -5.565555      4.877561
  C      -1.862726     -6.837212      4.478849
  C      -2.773803     -7.533125      3.507751
  H      -1.703880     -7.473427      5.364764
  H      -0.866798     -6.664277      4.033988
  H      -3.618241     -7.971582      4.053965
  H      -2.248511     -8.342778      2.969812
  H      -6.611954     -7.061534      2.519121
  H      -5.553257     -7.689589      3.773659
  H      -4.800787     -6.327452      1.122164
  H      -4.454793     -8.023196      1.566074
  H      -1.813072     -4.218151      0.649545
  H      -3.509487     -4.668603      0.437055
  H      -1.338762     -6.018965      2.117850
  H      -2.227737     -6.730321      0.747218
  C      -2.824574     -2.378077      2.181224
  C      -3.235265     -1.844271      0.779173
  C      -2.956379     -0.378196      0.619594
  S      -1.782276      0.234931     -0.359590
  C      -3.786654      0.582297      1.394081
  O      -4.726228      0.250080      2.106713
  C      -1.411050     -1.979477      2.574832
  C      -0.296305     -2.168639      1.744501
  C       0.971173     -1.748217      2.151504
  C       1.155208     -1.128240      3.389358
  C       0.040590     -0.948220      4.198250
  F       0.195871     -0.348908      5.408136
  C      -1.230833     -1.357103      3.817653
  C      -6.922955     -5.016166      3.944108
  C      -7.752202     -4.739274      2.674150
  C      -7.475440     -3.471194      1.908564
  S      -8.329922     -3.111700      0.517898
  C      -6.484375     -2.513100      2.334889
  O      -5.560828     -2.721088      3.154635
  C      -7.703670     -5.876538      4.930642
  C      -7.714274     -5.502221      6.279801
  C      -8.444876     -6.229829      7.219616
  C      -9.173756     -7.355706      6.835568
  C      -9.152912     -7.714615      5.492415
  F      -9.867406     -8.805161      5.092979
  C      -8.446435     -7.000217      4.534455
  C      -1.757401     -4.994438      6.045843
  C      -2.216205     -5.656293      7.381928
  C      -3.694719     -5.579857      7.544720
  S      -4.693438     -6.679549      6.836052
  C      -4.210988     -4.378998      8.247510
  O      -5.390688     -4.083093      8.394300
  C      -0.240784     -5.038349      5.873906
  C       0.322682     -4.456679      4.725836
  C       1.699048     -4.491433      4.512354
  C       2.552479     -5.096452      5.440028
  C       1.978190     -5.658506      6.570128
  F       2.782832     -6.255331      7.491331
  C       0.606399     -5.648861      6.804685
  H      -3.506208     -1.907441      2.894709
  H      -4.317490     -2.019536      0.674901
  H      -2.711360     -2.377281     -0.022315
  H      -3.485071      1.647714      1.264358
  H      -0.416697     -2.599727      0.750787
  H       1.827862     -1.889051      1.490517
  H       2.134167     -0.787854      3.726866
  H      -2.079505     -1.196238      4.483013
  H      -6.735781     -4.069200      4.455323
  H      -7.708078     -5.590665      1.975131
  H      -8.815141     -4.700791      2.966325
  H      -6.553934     -1.516226      1.855549
  H      -7.126673     -4.642748      6.604593
  H      -8.434062     -5.923376      8.266402
  H      -9.751788     -7.942863      7.549428
  H      -8.513718     -7.319028      3.494172
  H      -2.061505     -3.941569      6.094276
  H      -1.894347     -6.706154      7.415042
  H      -1.702630     -5.108167      8.188885
  H      -3.403461     -3.714642      8.648111
  H      -0.330722     -3.981124      3.993887
  H       2.113426     -4.035349      3.613051
  H       3.632419     -5.132462      5.296821
  H       0.228323     -6.124417      7.708429
  N      -3.910173     -3.285359      5.036362
  H      -4.477286     -2.479242      5.309071
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.329755574135
  N      -3.041284     -3.839132      2.315814
  C      -2.677013     -4.653703      1.167337
  C      -2.319368     -6.053970      1.607835
  N      -3.318966     -6.533746      2.570147
  C      -4.566496     -6.994379      1.952892
  C      -5.652047     -6.895743      2.999386
  N      -5.591189     -5.576609      3.608891
  Mo     -3.890571     -4.625776      3.902275
  N      -2.453567     -5.569332      4.873041
  C      -1.875766     -6.843757      4.476931
  C      -2.788748     -7.536686      3.505831
  H      -1.720670     -7.478638      5.364492
  H      -0.879114     -6.675733      4.031963
  H      -3.635818     -7.970488      4.051711
  H      -2.266313     -8.349772      2.970442
  H      -6.623871     -7.055031      2.511990
  H      -5.565728     -7.685682      3.765255
  H      -4.807115     -6.325699      1.114530
  H      -4.467721     -8.022787      1.558594
  H      -1.804713     -4.227648      0.649284
  H      -3.503829     -4.665108      0.432853
  H      -1.345096     -6.035073      2.113611
  H      -2.238901     -6.735419      0.741491
  C      -2.818181     -2.381758      2.186890
  C      -3.209340     -1.843488      0.781094
  C      -2.932839     -0.375655      0.633328
  S      -1.738085      0.246710     -0.314636
  C      -3.788161      0.577223      1.389400
  O      -4.747705      0.237728      2.071447
  C      -1.411853     -1.980195      2.602392
  C      -0.284293     -2.165900      1.788910
  C       0.975041     -1.739369      2.214356
  C       1.138558     -1.119421      3.455165
  C       0.011734     -0.945506      4.248180
  F       0.146498     -0.347260      5.461149
  C      -1.252570     -1.358440      3.848098
  C      -6.924904     -5.008318      3.942283
  C      -7.765921     -4.736872      2.679799
  C      -7.468889     -3.498343      1.874841
  S      -8.290375     -3.185784      0.454589
  C      -6.482604     -2.526752      2.289005
  O      -5.569928     -2.723145      3.120611
  C      -7.696415     -5.866711      4.937909
  C      -7.681691     -5.498799      6.288537
  C      -8.401927     -6.225758      7.236817
  C      -9.144752     -7.344647      6.859548
  C      -9.147430     -7.698380      5.514781
  F      -9.874762     -8.783218      5.122856
  C      -8.451702     -6.984609      4.548650
  C      -1.757054     -4.987758      6.031530
  C      -2.207308     -5.638921      7.375142
  C      -3.686774     -5.583290      7.540372
  S      -4.667292     -6.716043      6.856553
  C      -4.219758     -4.381833      8.227174
  O      -5.403574     -4.107544      8.385927
  C      -0.241324     -5.034166      5.849905
  C       0.316140     -4.472369      4.689232
  C       1.691108     -4.513615      4.468110
  C       2.549472     -5.103134      5.400968
  C       1.981513     -5.643472      6.544763
  F       2.791003     -6.223547      7.472315
  C       0.611126     -5.628624      6.786620
  H      -3.511519     -1.914148      2.891073
  H      -4.289365     -2.021463      0.659452
  H      -2.670964     -2.370931     -0.014506
  H      -3.485581      1.644229      1.275671
  H      -0.388156     -2.600307      0.794713
  H       1.842000     -1.876333      1.566029
  H       2.111141     -0.775782      3.807366
  H      -2.111308     -1.199672      4.501002
  H      -6.733460     -4.059120      4.447432
  H      -7.765212     -5.606861      2.003205
  H      -8.821098     -4.657498      2.993172
  H      -6.546196     -1.541878      1.784257
  H      -7.083026     -4.645266      6.608506
  H      -8.370904     -5.924663      8.284722
  H      -9.715233     -7.931154      7.579991
  H      -8.535292     -7.299366      3.508267
  H      -2.059526     -3.934647      6.074006
  H      -1.870911     -6.683612      7.421525
  H      -1.700994     -5.074017      8.175251
  H      -3.421165     -3.692268      8.602443
  H      -0.340793     -4.007363      3.953612
  H       2.100519     -4.074656      3.558067
  H       3.628412     -5.143373      5.251539
  H       0.237590     -6.087899      7.700495
  N      -3.941417     -3.292389      5.027518
  H      -4.498042     -2.482700      5.309654
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.330811887871
  N      -3.032326     -3.841407      2.315575
  C      -2.670419     -4.655637      1.167262
  C      -2.323756     -6.059390      1.606375
  N      -3.328024     -6.534874      2.566577
  C      -4.575310     -6.991230      1.945562
  C      -5.662662     -6.888817      2.990085
  N      -5.596147     -5.570610      3.600364
  Mo     -3.890494     -4.630114      3.898345
  N      -2.462224     -5.572324      4.871978
  C      -1.889761     -6.850185      4.478694
  C      -2.804172     -7.538790      3.506237
  H      -1.740285     -7.484336      5.367761
  H      -0.891666     -6.688003      4.035003
  H      -3.654764     -7.967129      4.050990
  H      -2.284933     -8.355780      2.973876
  H      -6.635026     -7.044550      2.502850
  H      -5.579039     -7.679808      3.755243
  H      -4.810615     -6.320718      1.107160
  H      -4.479231     -8.019577      1.550800
  H      -1.793288     -4.236215      0.651340
  H      -3.494975     -4.660751      0.430019
  H      -1.349671     -6.049883      2.112708
  H      -2.247122     -6.739083      0.738335
  C      -2.811301     -2.383986      2.192659
  C      -3.188271     -1.842560      0.784154
  C      -2.918811     -0.372345      0.646606
  S      -1.708697      0.262298     -0.273464
  C      -3.799961      0.570870      1.384473
  O      -4.776769      0.222033      2.036731
  C      -1.411316     -1.978766      2.624729
  C      -0.275108     -2.151867      1.820780
  C       0.977015     -1.719600      2.261427
  C       1.125070     -1.109358      3.509053
  C      -0.010013     -0.950551      4.293282
  F       0.108970     -0.362768      5.513138
  C      -1.268072     -1.367081      3.876982
  C      -6.926726     -4.998422      3.940546
  C      -7.778668     -4.732032      2.685004
  C      -7.458822     -3.527779      1.838256
  S      -8.242639     -3.269087      0.387631
  C      -6.477685     -2.541135      2.238124
  O      -5.577884     -2.723710      3.083373
  C      -7.689508     -5.855870      4.944014
  C      -7.649522     -5.496200      6.296050
  C      -8.358855     -6.223975      7.251870
  C      -9.115517     -7.335320      6.880342
  C      -9.142023     -7.681853      5.533894
  F      -9.882004     -8.760463      5.148360
  C      -8.457274     -6.967409      4.560580
  C      -1.756444     -4.981075      6.020716
  C      -2.199303     -5.621887      7.371082
  C      -3.679455     -5.586129      7.539350
  S      -4.641963     -6.751140      6.881505
  C      -4.227912     -4.385347      8.212207
  O      -5.414779     -4.132674      8.386799
  C      -0.241596     -5.032244      5.830288
  C       0.311325     -4.491285      4.657896
  C       1.684940     -4.541000      4.430171
  C       2.546778     -5.116331      5.368368
  C       1.983732     -5.634070      6.524983
  F       2.796706     -6.198554      7.458969
  C       0.614688     -5.611888      6.773152
  H      -3.514162     -1.919527      2.889441
  H      -4.265728     -2.025863      0.648650
  H      -2.636737     -2.363537     -0.006710
  H      -3.499815      1.640110      1.285846
  H      -0.366551     -2.581646      0.823325
  H       1.850945     -1.845204      1.620192
  H       2.092111     -0.762913      3.873403
  H      -2.133580     -1.218088      4.523403
  H      -6.731850     -4.047184      4.440170
  H      -7.823941     -5.619824      2.034332
  H      -8.823947     -4.606886      3.018049
  H      -6.534001     -1.570737      1.704815
  H      -7.040402     -4.648734      6.611945
  H      -8.307215     -5.929773      8.300863
  H      -9.678096     -7.922299      7.606575
  H      -8.557096     -7.276907      3.520019
  H      -2.055810     -3.927382      6.057316
  H      -1.849167     -6.661322      7.429841
  H      -1.700197     -5.041565      8.164830
  H      -3.438408     -3.671332      8.560238
  H      -0.347992     -4.035490      3.918746
  H       2.090638     -4.119688      3.510171
  H       3.624700     -5.162479      5.213542
  H       0.244507     -6.054105      7.696637
  N      -3.974159     -3.297015      5.019056
  H      -4.520090     -2.484878      5.313756
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.331894271350
  N      -3.024638     -3.842891      2.316157
  C      -2.662232     -4.656531      1.168047
  C      -2.327561     -6.063877      1.606037
  N      -3.338140     -6.534896      2.562671
  C      -4.584920     -6.986261      1.936345
  C      -5.674869     -6.881673      2.978377
  N      -5.602778     -5.564902      3.591203
  Mo     -3.892407     -4.635657      3.893598
  N      -2.472067     -5.576266      4.870452
  C      -1.904581     -6.857281      4.479116
  C      -2.821355     -7.541111      3.505522
  H      -1.760130     -7.491018      5.369284
  H      -0.905417     -6.700595      4.036096
  H      -3.675482     -7.963707      4.049298
  H      -2.306168     -8.361844      2.975224
  H      -6.647251     -7.033084      2.490144
  H      -5.594545     -7.674606      3.741930
  H      -4.814395     -6.312904      1.098603
  H      -4.491027     -8.014067      1.540100
  H      -1.779038     -4.243495      0.656805
  H      -3.482740     -4.654947      0.426136
  H      -1.354632     -6.063565      2.114673
  H      -2.253524     -6.742038      0.736638
  C      -2.803574     -2.385315      2.198917
  C      -3.163285     -1.841334      0.786774
  C      -2.899867     -0.369063      0.658443
  S      -1.672597      0.275912     -0.231624
  C      -3.806681      0.565977      1.374459
  O      -4.802553      0.209766      1.993235
  C      -1.409896     -1.979009      2.649095
  C      -0.265027     -2.141364      1.855413
  C       0.980722     -1.708156      2.312804
  C       1.114006     -1.109223      3.567584
  C      -0.029483     -0.962372      4.341769
  F       0.074642     -0.386934      5.568956
  C      -1.281929     -1.378674      3.908133
  C      -6.929920     -4.988632      3.939302
  C      -7.793515     -4.726643      2.691526
  C      -7.450068     -3.560886      1.801592
  S      -8.193952     -3.362519      0.322050
  C      -6.475295     -2.557721      2.185146
  O      -5.588430     -2.723527      3.044274
  C      -7.683872     -5.844439      4.950945
  C      -7.620097     -5.491238      6.303447
  C      -8.318313     -6.219365      7.267141
  C      -9.087290     -7.324388      6.902560
  C      -9.136344     -7.665322      5.555246
  F      -9.887482     -8.738868      5.177096
  C      -8.462668     -6.950735      4.574452
  C      -1.757636     -4.975688      6.009936
  C      -2.190431     -5.608684      7.366450
  C      -3.670715     -5.594275      7.540341
  S      -4.614446     -6.790450      6.909191
  C      -4.234112     -4.396491      8.203452
  O      -5.422899     -4.166912      8.398485
  C      -0.243897     -5.027854      5.809141
  C       0.300995     -4.505975      4.624760
  C       1.673174     -4.557847      4.389282
  C       2.541826     -5.115643      5.331522
  C       1.986942     -5.613679      6.500745
  F       2.806711     -6.159687      7.439640
  C       0.619443     -5.589575      6.756713
  H      -3.516174     -1.922458      2.886835
  H      -4.237764     -2.029337      0.635631
  H      -2.597611     -2.356896      0.002355
  H      -3.507767      1.636906      1.291303
  H      -0.344544     -2.564024      0.853917
  H       1.861599     -1.824270      1.679353
  H       2.076081     -0.763142      3.945061
  H      -2.154105     -1.238130      4.547629
  H      -6.730533     -4.035493      4.433258
  H      -7.888864     -5.630204      2.069414
  H      -8.825861     -4.551719      3.043994
  H      -6.525076     -1.603459      1.622406
  H      -7.001871     -4.648702      6.614357
  H      -8.246950     -5.930752      8.316463
  H      -9.641705     -7.911580      7.634852
  H      -8.577744     -7.256336      3.534346
  H      -2.056229     -3.921992      6.042084
  H      -1.825556     -6.642305      7.435044
  H      -1.698197     -5.014152      8.154097
  H      -3.454502     -3.658906      8.523834
  H      -0.363279     -4.062364      3.882855
  H       2.072401     -4.151745      3.459615
  H       3.618756     -5.163047      5.170471
  H       0.255721     -6.015902      7.690092
  N      -4.009301     -3.302629      5.008921
  H      -4.542839     -2.487353      5.316631
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.332957433973
  N      -3.016782     -3.843088      2.316558
  C      -2.652217     -4.655949      1.169373
  C      -2.328486     -6.066205      1.606982
  N      -3.346039     -6.532909      2.559118
  C      -4.592065     -6.978047      1.926188
  C      -5.685382     -6.872124      2.965082
  N      -5.607696     -5.557849      3.583190
  Mo     -3.892564     -4.639915      3.890354
  N      -2.480171     -5.580185      4.870545
  C      -1.918739     -6.864711      4.480927
  C      -2.837615     -7.542279      3.504992
  H      -1.780849     -7.498638      5.371956
  H      -0.917941     -6.714258      4.039691
  H      -3.695939     -7.958767      4.046924
  H      -2.326804     -8.366779      2.976540
  H      -6.657293     -7.017646      2.474432
  H      -5.609728     -7.668386      3.725662
  H      -4.814828     -6.300732      1.089835
  H      -4.500436     -8.004818      1.527186
  H      -1.763026     -4.248553      0.663428
  H      -3.468022     -4.648859      0.422219
  H      -1.357414     -6.074029      2.119070
  H      -2.255620     -6.743015      0.736508
  C      -2.798122     -2.385036      2.203498
  C      -3.143112     -1.840142      0.787877
  C      -2.889828     -0.365350      0.667031
  S      -1.649401      0.292618     -0.195164
  C      -3.823351      0.559706      1.360718
  O      -4.835390      0.194065      1.947099
  C      -1.410663     -1.975813      2.669348
  C      -0.258915     -2.122522      1.882802
  C       0.980602     -1.687704      2.355263
  C       1.101147     -1.104556      3.618729
  C      -0.048967     -0.974491      4.385998
  F       0.042102     -0.414920      5.621643
  C      -1.295979     -1.391087      3.936735
  C      -6.931590     -4.977750      3.938387
  C      -7.805779     -4.719982      2.697748
  C      -7.438828     -3.594490      1.766823
  S      -8.142205     -3.458312      0.261902
  C      -6.470541     -2.574788      2.133029
  O      -5.596575     -2.722136      3.005813
  C      -7.677753     -5.831685      4.957641
  C      -7.593889     -5.483338      6.310019
  C      -8.281846     -6.211771      7.280805
  C      -9.060763     -7.311887      6.922983
  C      -9.129249     -7.648462      5.575372
  F      -9.889408     -8.718111      5.204222
  C      -8.465553     -6.933874      4.587897
  C      -1.757344     -4.972495      6.001601
  C      -2.181699     -5.598849      7.363329
  C      -3.661865     -5.603446      7.543763
  S      -4.589312     -6.826513      6.937389
  C      -4.237403     -4.409176      8.200151
  O      -5.426726     -4.199919      8.416083
  C      -0.244539     -5.027976      5.791863
  C       0.294243     -4.528920      4.595188
  C       1.665166     -4.585476      4.353655
  C       2.538829     -5.124787      5.301731
  C       1.990206     -5.599937      6.483405
  F       2.814952     -6.127095      7.428579
  C       0.624070     -5.571297      6.745640
  H      -3.519948     -1.924393      2.883225
  H      -4.214027     -2.035507      0.622149
  H      -2.562944     -2.349445      0.009967
  H      -3.528990      1.632937      1.291693
  H      -0.328234     -2.534186      0.876022
  H       1.866942     -1.790422      1.727156
  H       2.058414     -0.758372      4.008044
  H      -2.173320     -1.262636      4.571827
  H      -6.728077     -4.022702      4.426665
  H      -7.950138     -5.636435      2.105412
  H      -8.823354     -4.495143      3.066401
  H      -6.513360     -1.638150      1.540515
  H      -6.968954     -4.644170      6.615999
  H      -8.193411     -5.927478      8.329929
  H      -9.607653     -7.899310      7.660703
  H      -8.593599     -7.236521      3.548513
  H      -2.053821     -3.918361      6.029681
  H      -1.803984     -6.627200      7.439900
  H      -1.695163     -4.992611      8.145685
  H      -3.466961     -3.651070      8.494133
  H      -0.373723     -4.098921      3.848769
  H       2.059455     -4.197207      3.414332
  H       3.614859     -5.175389      5.135846
  H       0.265188     -5.979286      7.688944
  N      -4.040779     -3.306701      4.999435
  H      -4.563111     -2.489911      5.321365
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.334007630671
  N      -3.010985     -3.842177      2.317394
  C      -2.641860     -4.654188      1.171156
  C      -2.329521     -6.067440      1.608715
  N      -3.355246     -6.530045      2.555019
  C      -4.599972     -6.968718      1.913884
  C      -5.697863     -6.862781      2.948485
  N      -5.615070     -5.551593      3.573474
  Mo     -3.895597     -4.644837      3.885549
  N      -2.489943     -5.584215      4.869483
  C      -1.934534     -6.872284      4.481765
  C      -2.855794     -7.543449      3.503357
  H      -1.803469     -7.506323      5.373687
  H      -0.932112     -6.728252      4.042358
  H      -3.718426     -7.953712      4.043279
  H      -2.349716     -8.371476      2.976145
  H      -6.668637     -7.001817      2.453906
  H      -5.627726     -7.663102      3.705320
  H      -4.815424     -6.286812      1.079383
  H      -4.509801     -7.994101      1.511465
  H      -1.745779     -4.252079      0.672742
  H      -3.451446     -4.641303      0.417242
  H      -1.361205     -6.082661      2.125872
  H      -2.256366     -6.743184      0.737533
  C      -2.791359     -2.383785      2.209433
  C      -3.117851     -1.837123      0.790005
  C      -2.872862     -0.360160      0.677376
  S      -1.617019      0.309340     -0.153636
  C      -3.832377      0.555819      1.346189
  O      -4.861828      0.182139      1.896405
  C      -1.409861     -1.975733      2.693269
  C      -0.250300     -2.113194      1.916664
  C       0.983964     -1.682121      2.405854
  C       1.091739     -1.112818      3.676711
  C      -0.066007     -0.992244      4.433964
  F       0.012168     -0.446749      5.676859
  C      -1.308378     -1.404473      3.967647
  C      -6.935287     -4.967982      3.937005
  C      -7.820422     -4.713685      2.704016
  C      -7.431262     -3.630523      1.733233
  S      -8.091465     -3.561805      0.205528
  C      -6.470459     -2.593619      2.080573
  O      -5.608891     -2.720859      2.966207
  C      -7.672636     -5.819570      4.964735
  C      -7.568571     -5.474388      6.316253
  C      -8.244693     -6.202903      7.295225
  C      -9.032047     -7.299666      6.946020
  C      -9.119880     -7.633715      5.598854
  F      -9.887401     -8.701102      5.236441
  C      -8.467617     -6.919438      4.603626
  C      -1.759816     -4.969123      5.992435
  C      -2.173495     -5.590370      7.359247
  C      -3.653026     -5.615479      7.547697
  S      -4.563039     -6.864494      6.965741
  C      -4.241145     -4.426049      8.199322
  O      -5.430147     -4.238060      8.437422
  C      -0.248233     -5.024009      5.771853
  C       0.280230     -4.549540      4.560914
  C       1.649619     -4.605547      4.311070
  C       2.532219     -5.119917      5.264515
  C       1.993860     -5.571094      6.460315
  F       2.827430     -6.073513      7.411098
  C       0.629463     -5.542612      6.731278
  H      -3.522370     -1.923740      2.879713
  H      -4.184823     -2.038474      0.607410
  H      -2.522300     -2.340650      0.019995
  H      -3.541392      1.630880      1.292633
  H      -0.309212     -2.515150      0.905359
  H       1.876492     -1.777014      1.785344
  H       2.044864     -0.770252      4.079097
  H      -2.191519     -1.282431      4.596078
  H      -6.726777     -4.011136      4.419403
  H      -8.013324     -5.639559      2.141892
  H      -8.820917     -4.439126      3.087223
  H      -6.506870     -1.675815      1.458534
  H      -6.937800     -4.637472      6.615859
  H      -8.139062     -5.921571      8.343475
  H      -9.570119     -7.887245      7.690054
  H      -8.608445     -7.220826      3.565620
  H      -2.056519     -3.915127      6.017148
  H      -1.781634     -6.612843      7.442202
  H      -1.692895     -4.972707      8.136415
  H      -3.481103     -3.648247      8.468370
  H      -0.394562     -4.138850      3.809932
  H       2.035586     -4.236276      3.360647
  H       3.607245     -5.169764      5.092125
  H       0.279109     -5.930660      7.686072
  N      -4.074018     -3.311094      4.987497
  H      -4.584084     -2.492171      5.322993
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.336756085355
  N      -3.003007     -3.823116      2.339956
  C      -2.626889     -4.634922      1.187989
  C      -2.320384     -6.055132      1.619942
  N      -3.355033     -6.519424      2.561134
  C      -4.600286     -6.952060      1.908126
  C      -5.708185     -6.848852      2.937255
  N      -5.623233     -5.539917      3.580934
  Mo     -3.894092     -4.638133      3.908958
  N      -2.491371     -5.586221      4.893172
  C      -1.941716     -6.880998      4.498439
  C      -2.862885     -7.542158      3.508244
  H      -1.823264     -7.522969      5.386795
  H      -0.934456     -6.743876      4.067778
  H      -3.729546     -7.950841      4.043018
  H      -2.360445     -8.370145      2.977798
  H      -6.675570     -6.978347      2.433153
  H      -5.647761     -7.658419      3.685553
  H      -4.808362     -6.262315      1.078299
  H      -4.509057     -7.974197      1.498161
  H      -1.726179     -4.233990      0.695622
  H      -3.431015     -4.618240      0.427778
  H      -1.354461     -6.075845      2.141684
  H      -2.245050     -6.727166      0.746127
  C      -2.782498     -2.360524      2.222358
  C      -3.125301     -1.828482      0.799400
  C      -2.888312     -0.351548      0.671117
  S      -1.638574      0.316398     -0.172258
  C      -3.848820      0.566970      1.331970
  O      -4.881875      0.198020      1.879448
  C      -1.392633     -1.947930      2.678525
  C      -0.249055     -2.088250      1.879022
  C       0.994474     -1.653593      2.340831
  C       1.128257     -1.079544      3.607026
  C      -0.014081     -0.956322      4.386912
  F       0.089040     -0.405616      5.626069
  C      -1.265780     -1.370503      3.947283
  C      -6.950593     -4.958604      3.940945
  C      -7.834094     -4.706851      2.703926
  C      -7.432237     -3.659954      1.698563
  S      -8.051413     -3.660561      0.153254
  C      -6.486211     -2.597840      2.023852
  O      -5.642279     -2.692430      2.927517
  C      -7.691827     -5.816586      4.962268
  C      -7.600865     -5.474474      6.315131
  C      -8.278958     -6.210541      7.287121
  C      -9.056371     -7.311454      6.929263
  C      -9.131769     -7.642150      5.580605
  F      -9.888245     -8.714304      5.209107
  C      -8.476800     -6.920780      4.592280
  C      -1.753616     -4.980560      6.022902
  C      -2.159466     -5.615730      7.387549
  C      -3.637481     -5.657830      7.596891
  S      -4.541392     -6.924324      7.035024
  C      -4.227097     -4.479037      8.263533
  O      -5.409967     -4.312661      8.546123
  C      -0.242419     -5.037046      5.795473
  C       0.280755     -4.569257      4.580431
  C       1.648665     -4.627751      4.323328
  C       2.535657     -5.138051      5.274337
  C       2.002824     -5.582773      6.475510
  F       2.841110     -6.081238      7.423925
  C       0.639917     -5.551861      6.753020
  H      -3.505849     -1.891462      2.894634
  H      -4.193023     -2.035858      0.630207
  H      -2.535492     -2.338325      0.029123
  H      -3.562826      1.642611      1.264333
  H      -0.327535     -2.497118      0.871782
  H       1.874066     -1.750462      1.702417
  H       2.089444     -0.734909      3.987813
  H      -2.135265     -1.242303      4.593444
  H      -6.748814     -4.000788      4.424035
  H      -8.048866     -5.639360      2.163229
  H      -8.825425     -4.401600      3.089659
  H      -6.515948     -1.705900      1.364508
  H      -6.981429     -4.632948      6.623844
  H      -8.181782     -5.931044      8.336583
  H      -9.595641     -7.905208      7.667498
  H      -8.605752     -7.222337      3.552782
  H      -2.045171     -3.925302      6.058434
  H      -1.758168     -6.635436      7.458138
  H      -1.678533     -5.001647      8.167521
  H      -3.470947     -3.693218      8.521497
  H      -0.396729     -4.161710      3.830331
  H       2.030890     -4.264064      3.368917
  H       3.609691     -5.190019      5.096551
  H       0.295722     -5.934831      7.712142
  N      -4.112890     -3.306640      5.006532
  H      -4.611779     -2.491299      5.374216
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.338715589504
  N      -3.007787     -3.799337      2.338979
  C      -2.616275     -4.609737      1.182068
  C      -2.315149     -6.036962      1.607697
  N      -3.360059     -6.505175      2.541313
  C      -4.607097     -6.931089      1.876330
  C      -5.725502     -6.835940      2.900389
  N      -5.640779     -5.530654      3.567099
  Mo     -3.901434     -4.629412      3.912076
  N      -2.498375     -5.589345      4.895360
  C      -1.951274     -6.888375      4.488647
  C      -2.873059     -7.538421      3.484328
  H      -1.846080     -7.541808      5.370324
  H      -0.939255     -6.754261      4.068930
  H      -3.742885     -7.948358      4.013323
  H      -2.373495     -8.363603      2.947434
  H      -6.688257     -6.955689      2.385651
  H      -5.672449     -7.655415      3.638375
  H      -4.809633     -6.231239      1.053788
  H      -4.512632     -7.948473      1.456582
  H      -1.710161     -4.206251      0.702086
  H      -3.411575     -4.590059      0.413041
  H      -1.353954     -6.061033      2.138203
  H      -2.234053     -6.704980      0.731822
  C      -2.771483     -2.335340      2.212871
  C      -3.083975     -1.814856      0.775297
  C      -2.841167     -0.340243      0.636164
  S      -1.570921      0.315848     -0.188662
  C      -3.813914      0.590042      1.257872
  O      -4.861811      0.234801      1.787269
  C      -1.383724     -1.941868      2.691687
  C      -0.225250     -2.115396      1.920420
  C       1.017751     -1.711495      2.411225
  C       1.135597     -1.131290      3.676474
  C      -0.022221     -0.971847      4.426452
  F       0.063725     -0.409179      5.662058
  C      -1.272342     -1.360518      3.959901
  C      -6.968779     -4.955265      3.943990
  C      -7.876636     -4.706712      2.720332
  C      -7.486245     -3.694440      1.674630
  S      -8.106223     -3.759438      0.131727
  C      -6.544503     -2.609966      1.952801
  O      -5.707907     -2.656983      2.864420
  C      -7.685448     -5.812598      4.984643
  C      -7.555377     -5.471992      6.335108
  C      -8.200424     -6.212167      7.326653
  C      -8.985317     -7.314841      6.991390
  C      -9.100078     -7.643619      5.645258
  F      -9.862859     -8.717925      5.294464
  C      -8.476682     -6.919753      4.638249
  C      -1.762322     -4.992753      6.036022
  C      -2.172603     -5.642230      7.393563
  C      -3.653259     -5.698855      7.603997
  S      -4.549738     -6.976112      7.044638
  C      -4.256665     -4.523537      8.261856
  O      -5.446519     -4.353248      8.513128
  C      -0.250742     -5.032240      5.803509
  C       0.259245     -4.548745      4.588875
  C       1.625635     -4.590821      4.319802
  C       2.524586     -5.098617      5.260585
  C       2.004986     -5.557699      6.462981
  F       2.856130     -6.054583      7.400250
  C       0.644004     -5.543797      6.751180
  H      -3.501298     -1.851065      2.867890
  H      -4.148204     -2.021003      0.588351
  H      -2.481294     -2.336908      0.023799
  H      -3.516068      1.662770      1.193176
  H      -0.288164     -2.529858      0.914575
  H       1.909763     -1.835630      1.795125
  H       2.096010     -0.806956      4.076664
  H      -2.152745     -1.205667      4.585328
  H      -6.759071     -3.995164      4.420021
  H      -8.111858     -5.645636      2.200945
  H      -8.853171     -4.379300      3.125542
  H      -6.577214     -1.750434      1.250770
  H      -6.930209     -4.628685      6.628519
  H      -8.070678     -5.933468      8.372767
  H      -9.499349     -7.911996      7.744709
  H      -8.634404     -7.224270      3.603838
  H      -2.058573     -3.937930      6.079604
  H      -1.762762     -6.659123      7.455024
  H      -1.700873     -5.030937      8.181396
  H      -3.512536     -3.719562      8.500746
  H      -0.427509     -4.143419      3.845238
  H       1.998410     -4.219423      3.364113
  H       3.597750     -5.138836      5.074612
  H       0.314117     -5.937821      7.710940
  N      -4.158883     -3.300593      5.006375
  H      -4.646120     -2.497229      5.418677
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.340431364022
  N      -2.986463     -3.800569      2.347072
  C      -2.584493     -4.612221      1.192879
  C      -2.296168     -6.041979      1.619954
  N      -3.354534     -6.504135      2.541979
  C      -4.600214     -6.914146      1.862725
  C      -5.729908     -6.815989      2.874391
  N      -5.637342     -5.517279      3.553638
  Mo     -3.885257     -4.637870      3.917849
  N      -2.495359     -5.612960      4.907802
  C      -1.960110     -6.915518      4.496857
  C      -2.884555     -7.548160      3.482705
  H      -1.873400     -7.575664      5.375222
  H      -0.943192     -6.790801      4.087436
  H      -3.762282     -7.950467      4.004777
  H      -2.392324     -8.375433      2.942926
  H      -6.687134     -6.919374      2.346301
  H      -5.693583     -7.640605      3.607046
  H      -4.787254     -6.205707      1.044041
  H      -4.509061     -7.929144      1.437987
  H      -1.672348     -4.211750      0.724207
  H      -3.372259     -4.589233      0.417105
  H      -1.341474     -6.072731      2.161751
  H      -2.211971     -6.709983      0.744975
  C      -2.768362     -2.333929      2.212535
  C      -3.099377     -1.821388      0.775821
  C      -2.898284     -0.341318      0.637585
  S      -1.639904      0.350387     -0.178896
  C      -3.903744      0.560750      1.245715
  O      -4.956528      0.178119      1.746764
  C      -1.384526     -1.921269      2.683810
  C      -0.230092     -2.059590      1.899153
  C       1.009326     -1.639312      2.385084
  C       1.128336     -1.078386      3.658880
  C      -0.025182     -0.953562      4.421684
  F       0.062519     -0.412238      5.666530
  C      -1.272043     -1.358060      3.960035
  C      -6.958133     -4.929241      3.930819
  C      -7.874927     -4.682310      2.713376
  C      -7.470064     -3.717177      1.629757
  S      -8.063408     -3.850731      0.082093
  C      -6.531671     -2.617975      1.876481
  O      -5.715029     -2.627600      2.803202
  C      -7.671905     -5.774681      4.981153
  C      -7.525006     -5.429443      6.328527
  C      -8.162241     -6.162566      7.330300
  C      -8.956568     -7.262503      7.008412
  C      -9.086794     -7.596608      5.664941
  F      -9.857486     -8.669062      5.326303
  C      -8.470388     -6.880438      4.648055
  C      -1.761829     -5.027516      6.055863
  C      -2.172170     -5.688289      7.405137
  C      -3.652488     -5.747971      7.621587
  S      -4.550865     -7.030690      7.072828
  C      -4.252238     -4.577164      8.287227
  O      -5.435693     -4.421220      8.577974
  C      -0.251651     -5.065221      5.822703
  C       0.256831     -4.575544      4.610097
  C       1.623465     -4.611397      4.341296
  C       2.523486     -5.121227      5.280178
  C       2.004648     -5.587438      6.480455
  F       2.857201     -6.085629      7.415540
  C       0.643645     -5.578271      6.768633
  H      -3.502831     -1.860216      2.871560
  H      -4.158616     -2.056200      0.593759
  H      -2.485188     -2.327981      0.023731
  H      -3.639248      1.642029      1.177734
  H      -0.293761     -2.455655      0.886121
  H       1.897356     -1.735189      1.758255
  H       2.086507     -0.742575      4.054958
  H      -2.148931     -1.229709      4.596560
  H      -6.734396     -3.966838      4.396807
  H      -8.145929     -5.626310      2.221767
  H      -8.832576     -4.312518      3.126622
  H      -6.550046     -1.792101      1.133104
  H      -6.892526     -4.588400      6.613090
  H      -8.016961     -5.880713      8.373405
  H      -9.464405     -7.854679      7.769816
  H      -8.638757     -7.191326      3.617084
  H      -2.056893     -3.971928      6.106726
  H      -1.760585     -6.705027      7.455749
  H      -1.701181     -5.083803      8.198832
  H      -3.503248     -3.783858      8.547263
  H      -0.430103     -4.168379      3.867440
  H       1.996329     -4.233108      3.388765
  H       3.596945     -5.157155      5.094937
  H       0.316310     -5.976507      7.727799
  N      -4.174422     -3.305135      4.998329
  H      -4.642645     -2.511325      5.446193
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.341972271059
  N      -2.989663     -3.798140      2.351734
  C      -2.576114     -4.610948      1.205827
  C      -2.292151     -6.037360      1.639924
  N      -3.356527     -6.495135      2.554541
  C      -4.598054     -6.895733      1.866170
  C      -5.734384     -6.795946      2.866343
  N      -5.638638     -5.504609      3.551521
  Mo     -3.878297     -4.640789      3.924953
  N      -2.493178     -5.619126      4.918363
  C      -1.967743     -6.921864      4.507458
  C      -2.896116     -7.543954      3.492980
  H      -1.891759     -7.583971      5.385247
  H      -0.948750     -6.803230      4.102024
  H      -3.777635     -7.940292      4.013337
  H      -2.409350     -8.373023      2.951178
  H      -6.686974     -6.887016      2.326969
  H      -5.710897     -7.622606      3.596752
  H      -4.774220     -6.182710      1.049238
  H      -4.507155     -7.909784      1.439814
  H      -1.659993     -4.209535      0.746936
  H      -3.357792     -4.589994      0.424512
  H      -1.342535     -6.067304      2.190286
  H      -2.204195     -6.708819      0.768317
  C      -2.778271     -2.332181      2.215891
  C      -3.098222     -1.819652      0.778354
  C      -2.897682     -0.339699      0.643920
  S      -1.615246      0.351716     -0.136431
  C      -3.923415      0.562944      1.215067
  O      -4.997353      0.182223      1.670868
  C      -1.398701     -1.920338      2.697090
  C      -0.241189     -2.043395      1.914485
  C       0.995589     -1.628322      2.411285
  C       1.109440     -1.088791      3.694529
  C      -0.046911     -0.978417      4.455133
  F       0.036102     -0.458046      5.708819
  C      -1.291524     -1.376778      3.982615
  C      -6.956202     -4.911381      3.921047
  C      -7.878275     -4.683768      2.705747
  C      -7.462574     -3.766493      1.586980
  S      -8.018813     -3.978711      0.035947
  C      -6.541294     -2.644159      1.806452
  O      -5.747265     -2.604427      2.747555
  C      -7.671142     -5.748870      4.974088
  C      -7.540984     -5.387260      6.318221
  C      -8.181233     -6.114776      7.321756
  C      -8.961779     -7.225939      7.004655
  C      -9.074512     -7.576922      5.663775
  F      -9.830701     -8.660965      5.328887
  C      -8.454870     -6.866168      4.645034
  C      -1.756534     -5.039072      6.063900
  C      -2.141956     -5.716749      7.408098
  C      -3.616877     -5.780544      7.653709
  S      -4.528360     -7.063370      7.123704
  C      -4.195026     -4.619070      8.350470
  O      -5.370801     -4.459584      8.671683
  C      -0.250868     -5.068847      5.812331
  C       0.241979     -4.571929      4.596117
  C       1.605934     -4.601029      4.313268
  C       2.517612     -5.111975      5.240795
  C       2.013192     -5.586115      6.443922
  F       2.877282     -6.085833      7.367551
  C       0.655211     -5.583265      6.746453
  H      -3.518521     -1.863386      2.872642
  H      -4.154965     -2.058434      0.585545
  H      -2.472584     -2.323969      0.034242
  H      -3.651154      1.643370      1.167071
  H      -0.299970     -2.421291      0.894149
  H       1.885783     -1.712300      1.785801
  H       2.065942     -0.758246      4.098928
  H      -2.170790     -1.259574      4.617957
  H      -6.731209     -3.942532      4.372734
  H      -8.173612     -5.637273      2.247133
  H      -8.821675     -4.279099      3.118054
  H      -6.547711     -1.857467      1.020490
  H      -6.920789     -4.536734      6.599704
  H      -8.046213     -5.820117      8.362417
  H      -9.470773     -7.814829      7.767831
  H      -8.609305     -7.191632      3.615981
  H      -2.056537     -3.985154      6.126290
  H      -1.726360     -6.732718      7.437739
  H      -1.658913     -5.121939      8.202040
  H      -3.440220     -3.822709      8.583486
  H      -0.453751     -4.163996      3.862109
  H       1.967873     -4.215912      3.359902
  H       3.589336     -5.142748      5.044823
  H       0.339723     -5.987393      7.707396
  N      -4.197327     -3.300407      4.984780
  H      -4.647545     -2.519699      5.468227
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.343464852860
  N      -2.996979     -3.788152      2.349941
  C      -2.567019     -4.594425      1.209347
  C      -2.284911     -6.018635      1.643517
  N      -3.357097     -6.478817      2.545632
  C      -4.592590     -6.865920      1.841630
  C      -5.737291     -6.769816      2.827684
  N      -5.639841     -5.489510      3.525666
  Mo     -3.875941     -4.646430      3.914578
  N      -2.497475     -5.631344      4.912466
  C      -1.980143     -6.932435      4.497767
  C      -2.908274     -7.538568      3.475765
  H      -1.917671     -7.602158      5.371132
  H      -0.957003     -6.818355      4.100986
  H      -3.794957     -7.933202      3.988683
  H      -2.424476     -8.365758      2.928009
  H      -6.683554     -6.846400      2.274430
  H      -5.728168     -7.602974      3.551232
  H      -4.756523     -6.144497      1.029631
  H      -4.500788     -7.876990      1.407835
  H      -1.645891     -4.186343      0.765485
  H      -3.340369     -4.571524      0.419561
  H      -1.341541     -6.047913      2.204264
  H      -2.189115     -6.689417      0.772025
  C      -2.792461     -2.321389      2.218254
  C      -3.097235     -1.811221      0.778692
  C      -2.896470     -0.331102      0.643622
  S      -1.587847      0.356922     -0.096449
  C      -3.945139      0.575011      1.165051
  O      -5.045216      0.199039      1.557468
  C      -1.415102     -1.912140      2.708471
  C      -0.254955     -2.031517      1.929399
  C       0.981235     -1.622761      2.433022
  C       1.092181     -1.093506      3.720398
  C      -0.066436     -0.986676      4.478233
  F       0.014540     -0.478234      5.736647
  C      -1.310409     -1.377882      3.998739
  C      -6.948079     -4.894984      3.911860
  C      -7.894874     -4.682030      2.713908
  C      -7.475601     -3.813422      1.557501
  S      -8.010866     -4.104025      0.013087
  C      -6.564301     -2.673228      1.737992
  O      -5.787478     -2.577104      2.687010
  C      -7.639848     -5.722385      4.987676
  C      -7.484118     -5.345947      6.325057
  C      -8.095065     -6.068677      7.349883
  C      -8.871883     -7.190129      7.061124
  C      -9.009291     -7.556672      5.726699
  F      -9.760730     -8.652065      5.419047
  C      -8.418272     -6.851366      4.687177
  C      -1.770990     -5.062074      6.066815
  C      -2.157846     -5.753611      7.401414
  C      -3.633465     -5.821118      7.639050
  S      -4.540091     -7.105408      7.105012
  C      -4.216128     -4.657839      8.327776
  O      -5.395481     -4.493575      8.634707
  C      -0.263653     -5.087260      5.821539
  C       0.235306     -4.585608      4.609553
  C       1.601087     -4.612249      4.335242
  C       2.507760     -5.126813      5.266148
  C       1.996767     -5.607212      6.463400
  F       2.855466     -6.111639      7.389715
  C       0.636860     -5.605954      6.758270
  H      -3.537356     -1.856376      2.871857
  H      -4.150207     -2.054530      0.571963
  H      -2.457623     -2.314842      0.045365
  H      -3.667753      1.654547      1.129561
  H      -0.310729     -2.400463      0.905546
  H       1.873158     -1.704604      1.809740
  H       2.048348     -0.768967      4.130391
  H      -2.191732     -1.262693      4.631261
  H      -6.713256     -3.920691      4.345003
  H      -8.224910     -5.641328      2.292590
  H      -8.816221     -4.239131      3.136139
  H      -6.563820     -1.929129      0.910754
  H      -6.864527     -4.487593      6.583224
  H      -7.937716     -5.762593      8.383985
  H      -9.357847     -7.776019      7.841383
  H      -8.590249     -7.191878      3.665805
  H      -2.075298     -4.009674      6.137068
  H      -1.738875     -6.768298      7.423678
  H      -1.680465     -5.165546      8.203662
  H      -3.460925     -3.865592      8.573327
  H      -0.455811     -4.175927      3.872681
  H       1.968469     -4.220451      3.386966
  H       3.580770     -5.155568      5.076970
  H       0.316232     -6.014856      7.715372
  N      -4.221627     -3.304937      4.961787
  H      -4.653912     -2.539464      5.484114
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.344786548810
  N      -3.002162     -3.787580      2.348355
  C      -2.556867     -4.591134      1.212147
  C      -2.276415     -6.014188      1.647805
  N      -3.356652     -6.474563      2.541286
  C      -4.589538     -6.846286      1.823761
  C      -5.740747     -6.744784      2.798088
  N      -5.636378     -5.472251      3.508056
  Mo     -3.866677     -4.655798      3.905973
  N      -2.492651     -5.649289      4.906853
  C      -1.987464     -6.953764      4.489620
  C      -2.919491     -7.545833      3.463011
  H      -1.935963     -7.630081      5.359053
  H      -0.960918     -6.849451      4.097748
  H      -3.810849     -7.936449      3.971183
  H      -2.442082     -8.373008      2.909184
  H      -6.680870     -6.804863      2.232047
  H      -5.750258     -7.584176      3.515214
  H      -4.740865     -6.119640      1.014020
  H      -4.501669     -7.855785      1.384722
  H      -1.631087     -4.178607      0.781024
  H      -3.321512     -4.566473      0.413405
  H      -1.337651     -6.041819      2.216305
  H      -2.174104     -6.686344      0.777766
  C      -2.803489     -2.319631      2.218349
  C      -3.091627     -1.813941      0.774048
  C      -2.919460     -0.329619      0.639320
  S      -1.602816      0.386021     -0.059143
  C      -4.012782      0.554338      1.104788
  O      -5.123163      0.154523      1.439388
  C      -1.431686     -1.913416      2.731482
  C      -0.258151     -2.044084      1.974542
  C       0.973151     -1.648772      2.500983
  C       1.065531     -1.119826      3.789608
  C      -0.105811     -1.001923      4.526321
  F      -0.042493     -0.494775      5.786187
  C      -1.344285     -1.381710      4.024612
  C      -6.938656     -4.872100      3.903973
  C      -7.900358     -4.667915      2.713977
  C      -7.464372     -3.845992      1.528277
  S      -7.968970     -4.205425     -0.011464
  C      -6.565034     -2.691826      1.681547
  O      -5.813872     -2.538974      2.643418
  C      -7.621450     -5.688047      4.996119
  C      -7.472903     -5.285878      6.327138
  C      -8.076445     -5.997347      7.364373
  C      -8.837553     -7.134105      7.094963
  C      -8.966479     -7.527334      5.767588
  F      -9.702004     -8.638484      5.478589
  C      -8.383469     -6.833427      4.715870
  C      -1.770323     -5.089366      6.066884
  C      -2.151307     -5.799015      7.394580
  C      -3.627041     -5.857391      7.636934
  S      -4.548508     -7.128650      7.099185
  C      -4.194421     -4.691133      8.334645
  O      -5.370615     -4.514971      8.646824
  C      -0.260753     -5.097409      5.815499
  C       0.228733     -4.572530      4.609081
  C       1.593576     -4.582179      4.329076
  C       2.508972     -5.103240      5.247793
  C       2.007737     -5.606536      6.439188
  F       2.874709     -6.117994      7.354079
  C       0.648986     -5.621234      6.740547
  H      -3.556958     -1.858737      2.864281
  H      -4.135318     -2.077404      0.548423
  H      -2.428723     -2.305623      0.053122
  H      -3.752212      1.638616      1.096371
  H      -0.298069     -2.412419      0.950053
  H       1.875371     -1.740493      1.894166
  H       2.017120     -0.804734      4.217296
  H      -2.236264     -1.259138      4.640446
  H      -6.697062     -3.893590      4.322032
  H      -8.262254     -5.629333      2.326160
  H      -8.802339     -4.185925      3.135091
  H      -6.552457     -1.986769      0.819865
  H      -6.864069     -4.414424      6.567873
  H      -7.923542     -5.670920      8.392700
  H      -9.316610     -7.712028      7.885332
  H      -8.549464     -7.196574      3.701751
  H      -2.084033     -4.040362      6.150486
  H      -1.736569     -6.815406      7.402110
  H      -1.667537     -5.224613      8.202638
  H      -3.426776     -3.915850      8.595537
  H      -0.468985     -4.157422      3.881407
  H       1.952920     -4.170520      3.385813
  H       3.581409     -5.119140      5.053846
  H       0.336706     -6.047011      7.692539
  N      -4.221724     -3.312180      4.945420
  H      -4.630420     -2.558554      5.505113
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.346074113375
  N      -3.014685     -3.783594      2.350227
  C      -2.555428     -4.583712      1.213933
  C      -2.269555     -6.006607      1.648304
  N      -3.354737     -6.472199      2.536590
  C      -4.587203     -6.832228      1.808010
  C      -5.743046     -6.725486      2.774988
  N      -5.632008     -5.457758      3.497168
  Mo     -3.860641     -4.663892      3.899032
  N      -2.485967     -5.664731      4.901272
  C      -1.988763     -6.972768      4.480202
  C      -2.923631     -7.554754      3.448100
  H      -1.943935     -7.656080      5.344687
  H      -0.959486     -6.876197      4.092010
  H      -3.817731     -7.945317      3.951948
  H      -2.450741     -8.379570      2.886919
  H      -6.678620     -6.772477      2.199759
  H      -5.768022     -7.571184      3.485130
  H      -4.730287     -6.102490      0.999579
  H      -4.502950     -7.839831      1.363832
  H      -1.627966     -4.165067      0.792235
  H      -3.312562     -4.558375      0.407799
  H      -1.333064     -6.029285      2.220953
  H      -2.160195     -6.678968      0.779169
  C      -2.820066     -2.312051      2.221328
  C      -3.096873     -1.810257      0.773419
  C      -2.928421     -0.325043      0.634055
  S      -1.590194      0.395083     -0.015585
  C      -4.044894      0.557050      1.047732
  O      -5.176197      0.157254      1.300138
  C      -1.450808     -1.903051      2.744605
  C      -0.274372     -2.018781      1.989543
  C       0.953693     -1.620762      2.521939
  C       1.039792     -1.104357      3.815794
  C      -0.134097     -1.001087      4.551090
  F      -0.076145     -0.507177      5.816505
  C      -1.369114     -1.382549      4.042799
  C      -6.931399     -4.857850      3.906611
  C      -7.904833     -4.661923      2.721660
  C      -7.446483     -3.882549      1.514115
  S      -7.905877     -4.309993     -0.022834
  C      -6.566706     -2.712396      1.648163
  O      -5.848229     -2.498252      2.624761
  C      -7.604789     -5.665859      5.012388
  C      -7.475161     -5.236344      6.337300
  C      -8.075016     -5.939034      7.383025
  C      -8.812124     -7.094736      7.128655
  C      -8.920975     -7.515693      5.808383
  F      -9.632462     -8.646061      5.534284
  C      -8.342360     -6.830881      4.748391
  C      -1.768843     -5.117376      6.069854
  C      -2.154246     -5.841962      7.391082
  C      -3.632014     -5.883976      7.629091
  S      -4.568555     -7.138040      7.081336
  C      -4.184961     -4.711406      8.331297
  O      -5.363891     -4.504751      8.610511
  C      -0.255922     -5.120569      5.821015
  C       0.234559     -4.581272      4.621423
  C       1.599670     -4.586897      4.342748
  C       2.514790     -5.119486      5.254812
  C       2.012915     -5.637795      6.439148
  F       2.878870     -6.161380      7.348313
  C       0.653896     -5.655559      6.739883
  H      -3.577576     -1.853151      2.863554
  H      -4.136436     -2.077611      0.535797
  H      -2.423688     -2.300556      0.061263
  H      -3.786705      1.641946      1.047672
  H      -0.310109     -2.374131      0.960607
  H       1.857346     -1.700168      1.915562
  H       1.988133     -0.787556      4.249477
  H      -2.264216     -1.270281      4.656036
  H      -6.688259     -3.875185      4.313175
  H      -8.293444     -5.623883      2.363961
  H      -8.790149     -4.144777      3.136419
  H      -6.539015     -2.044940      0.756939
  H      -6.883292     -4.348562      6.562400
  H      -7.936755     -5.591452      8.406299
  H      -9.286889     -7.666440      7.926086
  H      -8.493028     -7.217097      3.740823
  H      -2.085578     -4.070059      6.166134
  H      -1.748891     -6.861907      7.388264
  H      -1.664910     -5.282072      8.205757
  H      -3.409298     -3.940577      8.581780
  H      -0.462833     -4.156987      3.898403
  H       1.958528     -4.160863      3.405411
  H       3.587331     -5.132469      5.061140
  H       0.340747     -6.093027      7.686044
  N      -4.215000     -3.322965      4.941544
  H      -4.596572     -2.578923      5.534495
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.347331737292
  N      -3.037181     -3.773032      2.346044
  C      -2.566590     -4.569602      1.207248
  C      -2.270340     -5.992417      1.640085
  N      -3.355701     -6.466617      2.527513
  C      -4.589528     -6.823112      1.793371
  C      -5.748227     -6.713176      2.759079
  N      -5.632824     -5.446677      3.491315
  Mo     -3.864777     -4.662482      3.890017
  N      -2.483431     -5.663812      4.891775
  C      -1.987723     -6.974981      4.469212
  C      -2.922972     -7.554905      3.432598
  H      -1.944212     -7.661646      5.330781
  H      -0.957227     -6.882754      4.082657
  H      -3.817286     -7.948319      3.934207
  H      -2.451170     -8.376548      2.866585
  H      -6.682458     -6.753069      2.180646
  H      -5.781181     -7.563532      3.463411
  H      -4.730333     -6.093459      0.984529
  H      -4.506781     -7.829081      1.346394
  H      -1.639279     -4.145156      0.791481
  H      -3.317186     -4.545446      0.395587
  H      -1.334208     -6.007627      2.213683
  H      -2.153925     -6.664186      0.771847
  C      -2.834476     -2.299058      2.219608
  C      -3.090828     -1.797079      0.767967
  C      -2.911995     -0.312344      0.630098
  S      -1.548705      0.404982      0.034981
  C      -4.044990      0.574867      0.989297
  O      -5.187950      0.179821      1.188353
  C      -1.466419     -1.897409      2.753568
  C      -0.287125     -2.013014      2.003010
  C       0.940209     -1.622482      2.542682
  C       1.022253     -1.115373      3.840399
  C      -0.154686     -1.012218      4.571117
  F      -0.100581     -0.526085      5.839952
  C      -1.389033     -1.384455      4.054651
  C      -6.933086     -4.854692      3.914445
  C      -7.912034     -4.670922      2.730822
  C      -7.426296     -3.931557      1.508948
  S      -7.817692     -4.430982     -0.026267
  C      -6.578474     -2.738522      1.629497
  O      -5.903644     -2.460048      2.622965
  C      -7.595926     -5.657738      5.029921
  C      -7.494690     -5.199796      6.347999
  C      -8.091678     -5.897019      7.399138
  C      -8.796985     -7.074908      7.157148
  C      -8.877675     -7.523474      5.844168
  F      -9.557420     -8.676191      5.583006
  C      -8.301961     -6.844810      4.778930
  C      -1.769073     -5.125808      6.065562
  C      -2.157959     -5.862076      7.382252
  C      -3.637259     -5.888154      7.620282
  S      -4.590424     -7.124502      7.063477
  C      -4.174410     -4.710515      8.329590
  O      -5.347736     -4.497691      8.623997
  C      -0.255338     -5.129473      5.819380
  C       0.237750     -4.580585      4.625637
  C       1.603098     -4.587943      4.348252
  C       2.515878     -5.132516      5.255116
  C       2.011150     -5.661123      6.433980
  F       2.874081     -6.197157      7.338761
  C       0.651986     -5.676946      6.733360
  H      -3.594348     -1.835040      2.855734
  H      -4.127948     -2.057468      0.513203
  H      -2.409949     -2.290080      0.065308
  H      -3.774097      1.655782      1.035252
  H      -0.320536     -2.361877      0.971775
  H       1.845984     -1.701068      1.939413
  H       1.969251     -0.804696      4.281445
  H      -2.287224     -1.270714      4.663048
  H      -6.695241     -3.866845      4.312227
  H      -8.319913     -5.634238      2.400382
  H      -8.784617     -4.123380      3.133452
  H      -6.530081     -2.108761      0.712510
  H      -6.926554     -4.293229      6.559287
  H      -7.976358     -5.528099      8.417768
  H      -9.268306     -7.642681      7.959426
  H      -8.429222     -7.253444      3.776879
  H      -2.085928     -4.079719      6.173087
  H      -1.762747     -6.885850      7.370098
  H      -1.660430     -5.314810      8.200560
  H      -3.383884     -3.964370      8.607644
  H      -0.458177     -4.146585      3.906542
  H       1.962748     -4.152608      3.415409
  H       3.588409     -5.147048      5.061512
  H       0.334933     -6.123052      7.674579
  N      -4.213522     -3.328031      4.943166
  H      -4.567190     -2.589496      5.559847
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.348654195829
  N      -3.043341     -3.765619      2.344978
  C      -2.566739     -4.558202      1.202224
  C      -2.265821     -5.982527      1.632564
  N      -3.351451     -6.462563      2.518442
  C      -4.587568     -6.813435      1.780943
  C      -5.749914     -6.700368      2.746742
  N      -5.627352     -5.436569      3.490300
  Mo     -3.861688     -4.661146      3.886698
  N      -2.477272     -5.666060      4.886215
  C      -1.984802     -6.980300      4.461920
  C      -2.919788     -7.555601      3.419764
  H      -1.944295     -7.668501      5.321785
  H      -0.953750     -6.893589      4.076685
  H      -3.815609     -7.949049      3.918776
  H      -2.449894     -8.375299      2.850381
  H      -6.683873     -6.730156      2.167187
  H      -5.790027     -7.555105      3.444553
  H      -4.724216     -6.082254      0.972881
  H      -4.508557     -7.817556      1.330988
  H      -1.638515     -4.132206      0.790853
  H      -3.312296     -4.532974      0.387132
  H      -1.330484     -5.995386      2.207552
  H      -2.144970     -6.652053      0.763871
  C      -2.839142     -2.290470      2.220288
  C      -3.099587     -1.787804      0.769404
  C      -2.957421     -0.298419      0.641859
  S      -1.609194      0.466504      0.075580
  C      -4.129366      0.549953      0.973789
  O      -5.267795      0.119239      1.115318
  C      -1.471997     -1.889295      2.754963
  C      -0.292144     -2.013585      2.006824
  C       0.936424     -1.630659      2.548903
  C       1.018523     -1.122776      3.846410
  C      -0.159347     -1.011448      4.574330
  F      -0.105288     -0.524559      5.843250
  C      -1.395023     -1.376269      4.055425
  C      -6.927452     -4.847042      3.922230
  C      -7.900289     -4.663930      2.734527
  C      -7.372955     -3.965015      1.508270
  S      -7.672900     -4.533309     -0.024966
  C      -6.558176     -2.749471      1.623826
  O      -5.941124     -2.416672      2.639020
  C      -7.590833     -5.643069      5.039327
  C      -7.522802     -5.159881      6.350290
  C      -8.126561     -5.849818      7.401971
  C      -8.805704     -7.044465      7.167555
  C      -8.854590     -7.517124      5.861299
  F      -9.508527     -8.686609      5.608905
  C      -8.271959     -6.846059      4.795348
  C      -1.762415     -5.138183      6.063527
  C      -2.157006     -5.881554      7.375625
  C      -3.636566     -5.891764      7.616387
  S      -4.606733     -7.111231      7.051472
  C      -4.157658     -4.710606      8.333108
  O      -5.327651     -4.484271      8.628371
  C      -0.250343     -5.147245      5.821258
  C       0.248046     -4.588509      4.634783
  C       1.614233     -4.597941      4.361399
  C       2.522118     -5.155760      5.264767
  C       2.011459     -5.694993      6.437100
  F       2.869500     -6.243543      7.338798
  C       0.651747     -5.708084      6.732158
  H      -3.601106     -1.828053      2.856447
  H      -4.131042     -2.065569      0.508381
  H      -2.408208     -2.262963      0.064852
  H      -3.895476      1.639278      1.024804
  H      -0.326275     -2.367386      0.977275
  H       1.843115     -1.716277      1.948027
  H       1.965924     -0.817599      4.290429
  H      -2.293622     -1.255403      4.661735
  H      -6.690257     -3.857001      4.316536
  H      -8.331411     -5.623384      2.423335
  H      -8.757649     -4.081727      3.120921
  H      -6.474222     -2.154442      0.686892
  H      -6.975287     -4.239359      6.553240
  H      -8.038341     -5.462643      8.416723
  H      -9.281397     -7.606828      7.971085
  H      -8.372165     -7.272751      3.797275
  H      -2.074530     -4.092023      6.180306
  H      -1.774174     -6.909872      7.354777
  H      -1.650231     -5.345875      8.196119
  H      -3.356608     -3.975927      8.612245
  H      -0.444433     -4.143881      3.918766
  H       1.977391     -4.153701      3.434131
  H       3.595013     -5.172466      5.073533
  H       0.328263     -6.162116      7.667939
  N      -4.200608     -3.335903      4.955697
  H      -4.523571     -2.597909      5.588061
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.350005564476
  N      -3.047964     -3.762555      2.335432
  C      -2.569460     -4.553208      1.191983
  C      -2.267135     -5.977540      1.622936
  N      -3.350541     -6.459649      2.508134
  C      -4.588424     -6.806256      1.772588
  C      -5.751478     -6.694108      2.739143
  N      -5.623496     -5.435059      3.491139
  Mo     -3.859618     -4.660978      3.882593
  N      -2.472066     -5.668314      4.877429
  C      -1.984787     -6.983712      4.451882
  C      -2.920213     -7.553944      3.407656
  H      -1.947931     -7.671255      5.312027
  H      -0.953969     -6.901460      4.066513
  H      -3.817289     -7.945645      3.905844
  H      -2.452061     -8.372907      2.836179
  H      -6.685662     -6.714376      2.160212
  H      -5.793369     -7.551543      3.432512
  H      -4.723493     -6.072926      0.966230
  H      -4.512611     -7.809662      1.321328
  H      -1.640704     -4.127598      0.782583
  H      -3.313585     -4.528962      0.376368
  H      -1.332739     -5.989468      2.199535
  H      -2.144577     -6.646101      0.753903
  C      -2.845414     -2.287917      2.212225
  C      -3.105795     -1.781764      0.762823
  C      -2.985024     -0.290123      0.650256
  S      -1.637343      0.507885      0.132522
  C      -4.185547      0.532181      0.949069
  O      -5.321042      0.080012      1.035843
  C      -1.482563     -1.883647      2.750660
  C      -0.301681     -1.997477      2.002252
  C       0.924514     -1.614352      2.548869
  C       1.003228     -1.115957      3.850326
  C      -0.175724     -1.013619      4.577248
  F      -0.124892     -0.535845      5.849770
  C      -1.409829     -1.379071      4.054360
  C      -6.920664     -4.845887      3.933856
  C      -7.888764     -4.652172      2.745236
  C      -7.321456     -3.991510      1.519023
  S      -7.528460     -4.623606     -0.005644
  C      -6.533638     -2.756955      1.628330
  O      -5.981536     -2.374169      2.662572
  C      -7.585263     -5.636725      5.049417
  C      -7.540593     -5.135405      6.354203
  C      -8.148923     -5.819748      7.406291
  C      -8.809725     -7.025906      7.178507
  C      -8.837468     -7.515537      5.877452
  F      -9.474899     -8.695670      5.632722
  C      -8.250259     -6.850058      4.810735
  C      -1.756369     -5.149035      6.057650
  C      -2.160650     -5.890883      7.366647
  C      -3.638818     -5.884280      7.609670
  S      -4.624990     -7.089448      7.039821
  C      -4.145476     -4.698903      8.328704
  O      -5.313033     -4.457583      8.621874
  C      -0.246148     -5.165973      5.822282
  C       0.260886     -4.598617      4.643676
  C       1.628620     -4.611181      4.377532
  C       2.528874     -5.182057      5.280381
  C       2.009293     -5.730245      6.445255
  F       2.860647     -6.290507      7.345795
  C       0.648359     -5.739444      6.732949
  H      -3.613051     -1.830110      2.846743
  H      -4.133067     -2.068540      0.493076
  H      -2.405795     -2.244097      0.058134
  H      -3.972008      1.623541      1.034348
  H      -0.334164     -2.343893      0.970138
  H       1.832281     -1.691565      1.948471
  H       1.948725     -0.810579      4.298230
  H      -2.308770     -1.263821      4.661081
  H      -6.676455     -3.857189      4.328116
  H      -8.344776     -5.604020      2.446011
  H      -8.726090     -4.035756      3.121376
  H      -6.407101     -2.196173      0.675425
  H      -7.007823     -4.205634      6.552131
  H      -8.080233     -5.419875      8.417849
  H      -9.288327     -7.584217      7.983141
  H      -8.332679     -7.287688      3.815569
  H      -2.061338     -4.101002      6.177064
  H      -1.792119     -6.924295      7.341208
  H      -1.646210     -5.363750      8.187978
  H      -3.335469     -3.972823      8.604929
  H      -0.425663     -4.144205      3.928203
  H       1.998792     -4.159701      3.456753
  H       3.602644     -5.201772      5.094568
  H       0.316956     -6.199993      7.662654
  N      -4.188023     -3.344599      4.966946
  H      -4.479126     -2.603855      5.610211
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.351226235976
  N      -3.058456     -3.757522      2.315830
  C      -2.581665     -4.548462      1.175755
  C      -2.278311     -5.970580      1.610678
  N      -3.354598     -6.453288      2.498716
  C      -4.594022     -6.802914      1.773093
  C      -5.752768     -6.697654      2.743326
  N      -5.624443     -5.443586      3.497920
  Mo     -3.863414     -4.655288      3.878441
  N      -2.469195     -5.659039      4.865332
  C      -1.984290     -6.972458      4.439750
  C      -2.920157     -7.542677      3.399221
  H      -1.947424     -7.656793      5.302488
  H      -0.954654     -6.889400      4.051881
  H      -3.815630     -7.934248      3.900270
  H      -2.450961     -8.361282      2.827617
  H      -6.688972     -6.713504      2.167995
  H      -5.787346     -7.555400      3.436127
  H      -4.735311     -6.069369      0.967856
  H      -4.518408     -7.807564      1.323874
  H      -1.653276     -4.123211      0.765498
  H      -3.328177     -4.528527      0.362233
  H      -1.343743     -5.980075      2.187055
  H      -2.156354     -6.639848      0.741668
  C      -2.851606     -2.286094      2.197637
  C      -3.095324     -1.770459      0.748652
  C      -2.975503     -0.278267      0.655886
  S      -1.612679      0.532776      0.202729
  C      -4.191691      0.536890      0.911926
  O      -5.330866      0.086126      0.907673
  C      -1.493975     -1.891054      2.750825
  C      -0.305920     -2.009528      2.014104
  C       0.916646     -1.638480      2.576223
  C       0.985087     -1.146262      3.880647
  C      -0.200639     -1.037734      4.594826
  F      -0.160178     -0.564512      5.869125
  C      -1.432054     -1.392366      4.057452
  C      -6.917524     -4.856154      3.952512
  C      -7.884147     -4.643684      2.766022
  C      -7.286682     -4.008973      1.544285
  S      -7.410374     -4.687775      0.029904
  C      -6.522625     -2.757784      1.650430
  O      -6.038481     -2.327808      2.698802
  C      -7.583904     -5.648928      5.061032
  C      -7.556984     -5.140524      6.363358
  C      -8.169907     -5.825365      7.412033
  C      -8.817674     -7.038409      7.183485
  C      -8.830033     -7.534001      5.883898
  F      -9.456924     -8.719625      5.639276
  C      -8.238609     -6.867799      4.820090
  C      -1.751951     -5.142799      6.045513
  C      -2.163464     -5.877052      7.354006
  C      -3.638550     -5.855550      7.603081
  S      -4.640512     -7.049383      7.033362
  C      -4.132585     -4.667460      8.323352
  O      -5.296488     -4.419225      8.627589
  C      -0.244043     -5.165745      5.812543
  C       0.266768     -4.591327      4.638563
  C       1.635003     -4.606676      4.374233
  C       2.531314     -5.187979      5.274718
  C       2.007982     -5.743601      6.434565
  F       2.857080     -6.313652      7.330826
  C       0.646808     -5.750008      6.720230
  H      -3.626229     -1.829089      2.825890
  H      -4.118357     -2.055211      0.460469
  H      -2.385069     -2.227481      0.050318
  H      -3.986845      1.629206      1.003932
  H      -0.330147     -2.351095      0.980181
  H       1.830568     -1.719495      1.985672
  H       1.928046     -0.849917      4.339795
  H      -2.335157     -1.271201      4.656432
  H      -6.662750     -3.872030      4.351486
  H      -8.358112     -5.588001      2.469029
  H      -8.701313     -4.001792      3.141530
  H      -6.351265     -2.229140      0.686697
  H      -7.035154     -4.205494      6.564817
  H      -8.116575     -5.421168      8.422963
  H      -9.299131     -7.597574      7.985817
  H      -8.309270     -7.306662      3.824616
  H      -2.050721     -4.092091      6.160882
  H      -1.808359     -6.915275      7.326356
  H      -1.641494     -5.354936      8.173739
  H      -3.313875     -3.954153      8.607446
  H      -0.416675     -4.129347      3.924921
  H       2.009484     -4.150494      3.457790
  H       3.605363     -5.210287      5.090817
  H       0.312287     -6.216904      7.645248
  N      -4.181240     -3.346782      4.976614
  H      -4.440854     -2.598684      5.624173
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.352216298794
  N      -3.057256     -3.757267      2.306715
  C      -2.582676     -4.548504      1.169717
  C      -2.279316     -5.968889      1.607359
  N      -3.352073     -6.451034      2.497060
  C      -4.592284     -6.801151      1.776886
  C      -5.748048     -6.700810      2.746933
  N      -5.618748     -5.452156      3.503803
  Mo     -3.858032     -4.657243      3.878834
  N      -2.462572     -5.659737      4.861784
  C      -1.980454     -6.971552      4.435345
  C      -2.916706     -7.539326      3.396876
  H      -1.945474     -7.655849      5.298707
  H      -0.950244     -6.887445      4.047673
  H      -3.811459     -7.931273      3.898817
  H      -2.446875     -8.357591      2.824357
  H      -6.684000     -6.710690      2.170402
  H      -5.780890     -7.559691      3.439103
  H      -4.738123     -6.066773      0.973052
  H      -4.516941     -7.806962      1.328400
  H      -1.654575     -4.122652      0.758384
  H      -3.332511     -4.531450      0.358016
  H      -1.344304     -5.976541      2.183208
  H      -2.158439     -6.639069      0.738155
  C      -2.857073     -2.286306      2.193312
  C      -3.108637     -1.767145      0.746843
  C      -3.017018     -0.272653      0.667317
  S      -1.663342      0.570366      0.245898
  C      -4.254473      0.516871      0.901688
  O      -5.382581      0.039473      0.896142
  C      -1.497853     -1.887227      2.741183
  C      -0.313124     -2.001816      1.998037
  C       0.911515     -1.627206      2.553084
  C       0.986274     -1.134760      3.856958
  C      -0.195672     -1.029791      4.577813
  F      -0.149202     -0.557448      5.851983
  C      -1.429329     -1.387747      4.047523
  C      -6.905989     -4.857666      3.964585
  C      -7.869358     -4.619289      2.776400
  C      -7.235258     -4.011557      1.560231
  S      -7.277152     -4.731348      0.060218
  C      -6.492107     -2.747296      1.670692
  O      -6.081620     -2.277071      2.732962
  C      -7.582185     -5.652432      5.064944
  C      -7.571111     -5.142977      6.367484
  C      -8.194363     -5.828774      7.409807
  C      -8.835910     -7.043796      7.174908
  C      -8.833115     -7.539897      5.875280
  F      -9.454889     -8.726745      5.624838
  C      -8.232243     -6.872586      4.817476
  C      -1.747534     -5.145026      6.044223
  C      -2.171639     -5.868802      7.352959
  C      -3.646274     -5.833948      7.595715
  S      -4.653719     -7.022864      7.024750
  C      -4.138342     -4.641055      8.307454
  O      -5.305217     -4.375650      8.587040
  C      -0.238380     -5.179408      5.817082
  C       0.281340     -4.605457      4.646429
  C       1.650569     -4.629487      4.387720
  C       2.538797     -5.220307      5.290345
  C       2.007071     -5.776678      6.445438
  F       2.849135     -6.356318      7.342239
  C       0.644620     -5.774230      6.725865
  H      -3.631788     -1.834050      2.825124
  H      -4.125324     -2.068853      0.454858
  H      -2.389318     -2.208829      0.047347
  H      -4.072619      1.607729      1.044191
  H      -0.342309     -2.342450      0.964075
  H       1.822378     -1.705369      1.957393
  H       1.931460     -0.836399      4.310148
  H      -2.328356     -1.266837      4.652300
  H      -6.637924     -3.880030      4.370020
  H      -8.368542     -5.550633      2.479461
  H      -8.661830     -3.947731      3.151099
  H      -6.270596     -2.247168      0.702320
  H      -7.053809     -4.206722      6.577069
  H      -8.154340     -5.424204      8.421199
  H      -9.324433     -7.604391      7.971942
  H      -8.292328     -7.309854      3.820975
  H      -2.039077     -4.090930      6.150981
  H      -1.827120     -6.910885      7.329799
  H      -1.649005     -5.348625      8.173385
  H      -3.319814     -3.923703      8.581903
  H      -0.395292     -4.136610      3.930730
  H       2.033461     -4.172476      3.475156
  H       3.613576     -5.249435      5.111515
  H       0.303739     -6.242794      7.647504
  N      -4.171716     -3.352749      4.982922
  H      -4.401310     -2.600330      5.637802
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.353018441386
  N      -3.076273     -3.756260      2.296143
  C      -2.603185     -4.548571      1.157812
  C      -2.288730     -5.966817      1.596874
  N      -3.355102     -6.452351      2.494906
  C      -4.599492     -6.805656      1.780606
  C      -5.750925     -6.703231      2.754888
  N      -5.617156     -5.454524      3.512629
  Mo     -3.855647     -4.659291      3.874560
  N      -2.451483     -5.657147      4.852531
  C      -1.970484     -6.970536      4.425479
  C      -2.911711     -7.540835      3.391491
  H      -1.931054     -7.655715      5.288102
  H      -0.941369     -6.886463      4.034495
  H      -3.802727     -7.935852      3.897717
  H      -2.443330     -8.357699      2.815889
  H      -6.687934     -6.709697      2.179331
  H      -5.785143     -7.562644      3.446777
  H      -4.751718     -6.073949      0.975697
  H      -4.524749     -7.812010      1.333260
  H      -1.679405     -4.118585      0.741056
  H      -3.357084     -4.536551      0.349503
  H      -1.349808     -5.966571      2.166525
  H      -2.169347     -6.639153      0.729272
  C      -2.870849     -2.284573      2.186652
  C      -3.104859     -1.762839      0.737668
  C      -3.014660     -0.267735      0.662310
  S      -1.649298      0.579588      0.291435
  C      -4.260034      0.520767      0.856744
  O      -5.386679      0.044504      0.797758
  C      -1.513102     -1.891259      2.746726
  C      -0.322882     -2.012735      2.013554
  C       0.899783     -1.645275      2.577787
  C       0.966954     -1.152132      3.881685
  C      -0.220391     -1.039501      4.592836
  F      -0.181612     -0.565541      5.866689
  C      -1.451639     -1.390681      4.052951
  C      -6.902855     -4.857633      3.978511
  C      -7.866963     -4.603858      2.788496
  C      -7.202648     -4.016106      1.577818
  S      -7.175895     -4.767638      0.092927
  C      -6.487397     -2.738150      1.696055
  O      -6.150798     -2.229367      2.767965
  C      -7.583747     -5.655259      5.075054
  C      -7.603269     -5.136379      6.374156
  C      -8.233927     -5.824449      7.410885
  C      -8.851619     -7.051342      7.174015
  C      -8.819029     -7.556005      5.878330
  F      -9.418015     -8.754032      5.625742
  C      -8.211483     -6.886505      4.825815
  C      -1.737206     -5.142043      6.035813
  C      -2.165241     -5.864037      7.345228
  C      -3.640728     -5.815691      7.584532
  S      -4.657358     -6.993619      7.009590
  C      -4.124914     -4.617766      8.294683
  O      -5.290300     -4.342895      8.570014
  C      -0.226150     -5.180012      5.810752
  C       0.297857     -4.593867      4.648207
  C       1.667184     -4.621245      4.391275
  C       2.551424     -5.227357      5.287617
  C       2.015568     -5.795121      6.434953
  F       2.853166     -6.389754      7.326261
  C       0.652568     -5.789401      6.713652
  H      -3.647111     -1.828650      2.813860
  H      -4.115637     -2.067343      0.429562
  H      -2.374258     -2.201383      0.048013
  H      -4.084280      1.612072      1.002674
  H      -0.345798     -2.352575      0.979214
  H       1.814660     -1.728966      1.989092
  H       1.910221     -0.858857      4.342136
  H      -2.355315     -1.262571      4.649373
  H      -6.633084     -3.882417      4.388603
  H      -8.388456     -5.523877      2.495859
  H      -8.638679     -3.907880      3.160891
  H      -6.220930     -2.259729      0.728316
  H      -7.103096     -4.190979      6.584893
  H      -8.218571     -5.411989      8.419818
  H      -9.344711     -7.614178      7.966660
  H      -8.249103     -7.331221      3.831500
  H      -2.026918     -4.087448      6.140676
  H      -1.828870     -6.908680      7.322277
  H      -1.638365     -5.348644      8.166027
  H      -3.300379     -3.912946      8.583509
  H      -0.375588     -4.113034      3.937210
  H       2.053407     -4.154475      3.484898
  H       3.626368     -5.259166      5.110109
  H       0.307788     -6.267569      7.629142
  N      -4.163694     -3.355843      4.981012
  H      -4.364328     -2.608635      5.651657
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.353676464140
  N      -3.085461     -3.760307      2.274654
  C      -2.624373     -4.563724      1.139118
  C      -2.301196     -5.978382      1.587201
  N      -3.358158     -6.460638      2.500869
  C      -4.606349     -6.830776      1.801447
  C      -5.748756     -6.724682      2.785451
  N      -5.614673     -5.469729      3.529036
  Mo     -3.851631     -4.655166      3.867952
  N      -2.440682     -5.641645      4.844617
  C      -1.956403     -6.956784      4.424727
  C      -2.902095     -7.540254      3.402901
  H      -1.907988     -7.637035      5.291332
  H      -0.929146     -6.868309      4.029288
  H      -3.786585     -7.937752      3.918248
  H      -2.432480     -8.359358      2.831187
  H      -6.689902     -6.738923      2.215703
  H      -5.775257     -7.577656      3.486280
  H      -4.773210     -6.109918      0.989980
  H      -4.527798     -7.841739      1.364477
  H      -1.707041     -4.134818      0.707091
  H      -3.389043     -4.561385      0.339902
  H      -1.355644     -5.968674      2.145780
  H      -2.188883     -6.658065      0.724419
  C      -2.870422     -2.289658      2.168427
  C      -3.086044     -1.765015      0.716821
  C      -2.989158     -0.270072      0.644212
  S      -1.610368      0.567254      0.297927
  C      -4.228772      0.528466      0.825096
  O      -5.357714      0.057978      0.765245
  C      -1.511872     -1.901515      2.736913
  C      -0.317020     -2.038509      2.014397
  C       0.904439     -1.672414      2.582247
  C       0.966049     -1.163970      3.880515
  C      -0.225814     -1.035577      4.581970
  F      -0.193340     -0.546097      5.850023
  C      -1.455009     -1.385716      4.037489
  C      -6.895046     -4.870093      4.001069
  C      -7.872961     -4.571277      2.823849
  C      -7.230782     -3.950622      1.615122
  S      -7.224053     -4.662986      0.111664
  C      -6.522575     -2.675059      1.756325
  O      -6.219572     -2.153480      2.832908
  C      -7.587278     -5.688772      5.077693
  C      -7.622990     -5.191807      6.385471
  C      -8.263713     -5.898651      7.403925
  C      -8.874682     -7.123570      7.140100
  C      -8.827450     -7.604812      5.836342
  F      -9.421264     -8.799253      5.555816
  C      -8.211063     -6.915844      4.801544
  C      -1.730079     -5.117046      6.028264
  C      -2.165418     -5.828003      7.341479
  C      -3.641868     -5.766809      7.574614
  S      -4.664267     -6.938300      6.999955
  C      -4.123451     -4.564863      8.280134
  O      -5.289492     -4.282265      8.544441
  C      -0.215666     -5.165701      5.810126
  C       0.318861     -4.573155      4.655838
  C       1.688634     -4.611852      4.404632
  C       2.563053     -5.235089      5.299175
  C       2.016998     -5.808010      6.438312
  F       2.844041     -6.419425      7.328441
  C       0.652364     -5.791502      6.711271
  H      -3.643861     -1.824768      2.792078
  H      -4.091535     -2.072288      0.396098
  H      -2.346770     -2.204302      0.036929
  H      -4.048386      1.620329      0.958567
  H      -0.334151     -2.388514      0.983243
  H       1.822467     -1.768662      2.000487
  H       1.908676     -0.871568      4.342755
  H      -2.362695     -1.243278      4.624759
  H      -6.617698     -3.907898      4.435878
  H      -8.413699     -5.474674      2.515130
  H      -8.618303     -3.870940      3.237083
  H      -6.237360     -2.198329      0.794011
  H      -7.126501     -4.250022      6.620489
  H      -8.262165     -5.500981      8.419048
  H      -9.375039     -7.701433      7.917269
  H      -8.240100     -7.343188      3.799407
  H      -2.014374     -4.060167      6.118921
  H      -1.837013     -6.875252      7.324934
  H      -1.636265     -5.313397      8.161426
  H      -3.298235     -3.866025      8.580828
  H      -0.346557     -4.079148      3.946183
  H       2.084458     -4.140870      3.504384
  H       3.638584     -5.275694      5.126830
  H       0.299666     -6.275143      7.621161
  N      -4.153306     -3.342383      4.964105
  H      -4.331948     -2.586635      5.632215
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354270529371
  N      -3.097068     -3.762708      2.270428
  C      -2.640133     -4.565083      1.131683
  C      -2.302755     -5.976713      1.580388
  N      -3.352328     -6.463636      2.501822
  C      -4.601741     -6.839125      1.803660
  C      -5.746402     -6.733318      2.787977
  N      -5.610134     -5.481919      3.538035
  Mo     -3.845924     -4.663639      3.866484
  N      -2.428283     -5.638938      4.842060
  C      -1.937609     -6.951999      4.420541
  C      -2.885224     -7.541369      3.402330
  H      -1.880696     -7.632243      5.286441
  H      -0.912575     -6.857285      4.021371
  H      -3.765041     -7.944199      3.921475
  H      -2.413961     -8.357686      2.828417
  H      -6.687292     -6.741267      2.216868
  H      -5.777900     -7.589310      3.484265
  H      -4.770395     -6.118711      0.992077
  H      -4.519445     -7.848992      1.365900
  H      -1.729775     -4.131516      0.690155
  H      -3.411151     -4.569362      0.339142
  H      -1.353357     -5.959956      2.131973
  H      -2.192266     -6.657369      0.718543
  C      -2.880953     -2.291718      2.169374
  C      -3.092441     -1.764150      0.718199
  C      -2.992877     -0.269100      0.646578
  S      -1.609951      0.563312      0.302508
  C      -4.231038      0.532163      0.818057
  O      -5.360692      0.061972      0.764438
  C      -1.522369     -1.904015      2.738993
  C      -0.326485     -2.054931      2.021627
  C       0.894763     -1.684383      2.586906
  C       0.954917     -1.158357      3.878351
  C      -0.238193     -1.017434      4.575426
  F      -0.207734     -0.510561      5.836834
  C      -1.466905     -1.371474      4.032585
  C      -6.887678     -4.877841      4.009216
  C      -7.861109     -4.565904      2.830223
  C      -7.193178     -3.959945      1.630063
  S      -7.126007     -4.693299      0.139305
  C      -6.525485     -2.663811      1.785230
  O      -6.305980     -2.119910      2.871466
  C      -7.592323     -5.694144      5.080229
  C      -7.641644     -5.192227      6.385476
  C      -8.295173     -5.893416      7.399505
  C      -8.905990     -7.118164      7.133933
  C      -8.847207     -7.603204      5.832164
  F      -9.442691     -8.796362      5.548623
  C      -8.218360     -6.919354      4.801362
  C      -1.720275     -5.110659      6.025792
  C      -2.157867     -5.820612      7.339001
  C      -3.635630     -5.761676      7.567914
  S      -4.653561     -6.936148      6.992019
  C      -4.120699     -4.560206      8.271889
  O      -5.288285     -4.278090      8.529631
  C      -0.205310     -5.163978      5.809780
  C       0.333361     -4.561454      4.663075
  C       1.702755     -4.607641      4.411338
  C       2.572572     -5.248424      5.297919
  C       2.022120     -5.831046      6.430056
  F       2.843583     -6.460298      7.312870
  C       0.657527     -5.807287      6.703276
  H      -3.652613     -1.825207      2.794692
  H      -4.096964     -2.073088      0.394709
  H      -2.350881     -2.202216      0.040018
  H      -4.049562      1.625418      0.937234
  H      -0.341945     -2.420721      0.995839
  H       1.813598     -1.791420      2.008388
  H       1.897498     -0.862561      4.338467
  H      -2.376183     -1.216545      4.614212
  H      -6.610797     -3.917203      4.448385
  H      -8.422368     -5.457080      2.523848
  H      -8.586495     -3.844579      3.243545
  H      -6.194466     -2.196648      0.833048
  H      -7.143729     -4.252051      6.623050
  H      -8.304090     -5.490541      8.412645
  H      -9.416274     -7.691958      7.907664
  H      -8.241969     -7.349002      3.800218
  H      -2.002323     -4.053304      6.112622
  H      -1.828488     -6.867414      7.324145
  H      -1.630528     -5.305782      8.159945
  H      -3.297528     -3.862428      8.580335
  H      -0.328531     -4.053985      3.959781
  H       2.102119     -4.129098      3.516588
  H       3.647714     -5.295362      5.124829
  H       0.301351     -6.299189      7.607212
  N      -4.160610     -3.345085      4.950250
  H      -4.321618     -2.596867      5.630729
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354748232114
  N      -3.108232     -3.763779      2.263078
  C      -2.660107     -4.568098      1.120387
  C      -2.306619     -5.976114      1.570411
  N      -3.344514     -6.468617      2.502541
  C      -4.596375     -6.851890      1.811793
  C      -5.738723     -6.744119      2.799786
  N      -5.599570     -5.493542      3.550489
  Mo     -3.838717     -4.665238      3.862648
  N      -2.413577     -5.632954      4.838082
  C      -1.915724     -6.942917      4.414676
  C      -2.864572     -7.540799      3.401710
  H      -1.846631     -7.621455      5.280608
  H      -0.894358     -6.841001      4.008584
  H      -3.739560     -7.947903      3.925988
  H      -2.391069     -8.354603      2.826363
  H      -6.682275     -6.748241      2.232857
  H      -5.770464     -7.600829      3.494570
  H      -4.769334     -6.134959      0.997881
  H      -4.512131     -7.862418      1.377053
  H      -1.759588     -4.130594      0.663945
  H      -3.440927     -4.581136      0.338590
  H      -1.352406     -5.950908      2.112999
  H      -2.199274     -6.658492      0.709628
  C      -2.892274     -2.293722      2.158830
  C      -3.111957     -1.767703      0.708720
  C      -3.005596     -0.273232      0.632212
  S      -1.623224      0.549463      0.263320
  C      -4.235336      0.534540      0.830546
  O      -5.368014      0.067725      0.824745
  C      -1.533481     -1.900695      2.721098
  C      -0.339162     -2.068620      2.005259
  C       0.882792     -1.685963      2.560350
  C       0.944718     -1.130625      3.839592
  C      -0.247046     -0.973418      4.535138
  F      -0.214567     -0.437498      5.784342
  C      -1.476775     -1.339856      4.002398
  C      -6.876312     -4.891715      4.019759
  C      -7.836910     -4.572934      2.834521
  C      -7.149636     -3.945472      1.660417
  S      -7.013106     -4.669312      0.169486
  C      -6.523752     -2.633496      1.853950
  O      -6.387458     -2.082388      2.951513
  C      -7.594621     -5.707155      5.080736
  C      -7.659654     -5.202567      6.384104
  C      -8.328901     -5.899539      7.390253
  C      -8.940122     -7.123060      7.119091
  C      -8.866365     -7.610375      5.818781
  F      -9.463147     -8.801698      5.529274
  C      -8.221812     -6.930203      4.795166
  C      -1.711725     -5.109603      6.027640
  C      -2.163030     -5.817766      7.337003
  C      -3.639880     -5.742371      7.557495
  S      -4.666437     -6.900621      6.967691
  C      -4.115164     -4.535489      8.260276
  O      -5.281967     -4.234980      8.498694
  C      -0.196964     -5.173289      5.824901
  C       0.357571     -4.540635      4.702585
  C       1.727980     -4.597922      4.458102
  C       2.582737     -5.280217      5.328209
  C       2.016334     -5.891706      6.437550
  F       2.822518     -6.561430      7.304328
  C       0.650573     -5.857110      6.702868
  H      -3.660869     -1.826502      2.788114
  H      -4.120593     -2.074142      0.393415
  H      -2.377209     -2.209014      0.025257
  H      -4.045812      1.628614      0.927732
  H      -0.356488     -2.458932      0.988500
  H       1.800668     -1.806329      1.982953
  H       1.887869     -0.824382      4.291662
  H      -2.385750     -1.171692      4.580710
  H      -6.604020     -3.932643      4.465746
  H      -8.384127     -5.466957      2.510616
  H      -8.571788     -3.860685      3.246584
  H      -6.146817     -2.155863      0.924661
  H      -7.159643     -4.264879      6.626110
  H      -8.351547     -5.494013      8.402278
  H      -9.462692     -7.693487      7.887076
  H      -8.237054     -7.360257      3.793851
  H      -1.987349     -4.050533      6.113933
  H      -1.846540     -6.868461      7.320393
  H      -1.632500     -5.311351      8.161043
  H      -3.285227     -3.853401      8.584517
  H      -0.292873     -4.000967      4.013045
  H       2.139583     -4.096528      3.581700
  H       3.658141     -5.336919      5.159905
  H       0.281170     -6.372583      7.587982
  N      -4.150345     -3.344530      4.945209
  H      -4.293896     -2.594337      5.627067
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.355269634492
  N      -3.109963     -3.774888      2.254938
  C      -2.675436     -4.584414      1.109350
  C      -2.313206     -5.989392      1.562433
  N      -3.343117     -6.479019      2.505636
  C      -4.595742     -6.870425      1.819482
  C      -5.739014     -6.756381      2.808944
  N      -5.596051     -5.505636      3.560226
  Mo     -3.834386     -4.671179      3.856853
  N      -2.407159     -5.625318      4.837477
  C      -1.901491     -6.933466      4.413959
  C      -2.854072     -7.542910      3.410028
  H      -1.816854     -7.606664      5.282275
  H      -0.885636     -6.824994      3.996392
  H      -3.725518     -7.948040      3.942254
  H      -2.381277     -8.358946      2.837644
  H      -6.684243     -6.757682      2.245657
  H      -5.773480     -7.614212      3.502182
  H      -4.767587     -6.157522      1.001874
  H      -4.508919     -7.882362      1.389793
  H      -1.783428     -4.150127      0.634556
  H      -3.466907     -4.603406      0.339015
  H      -1.353494     -5.962815      2.095010
  H      -2.213499     -6.674586      0.703016
  C      -2.889804     -2.305989      2.145196
  C      -3.104154     -1.782886      0.693187
  C      -2.967290     -0.290745      0.603265
  S      -1.576573      0.490591      0.175704
  C      -4.166146      0.545602      0.852128
  O      -5.306277      0.103172      0.940792
  C      -1.536729     -1.904453      2.711336
  C      -0.337235     -2.083445      2.007279
  C       0.878131     -1.679983      2.561691
  C       0.927825     -1.094400      3.828381
  C      -0.269149     -0.928315      4.512412
  F      -0.248870     -0.362984      5.748837
  C      -1.493331     -1.314429      3.979573
  C      -6.870427     -4.906618      4.030386
  C      -7.822746     -4.576182      2.845006
  C      -7.140862     -3.921156      1.685660
  S      -6.964779     -4.630181      0.193380
  C      -6.553956     -2.592445      1.904796
  O      -6.472151     -2.053799      3.012192
  C      -7.600662     -5.726327      5.081159
  C      -7.652832     -5.235588      6.390171
  C      -8.332537     -5.930671      7.390138
  C      -8.966998     -7.139917      7.107613
  C      -8.903968     -7.614683      5.802067
  F      -9.522082     -8.792499      5.501004
  C      -8.248777     -6.935575      4.784165
  C      -1.707555     -5.098557      6.027389
  C      -2.163507     -5.807462      7.335620
  C      -3.641021     -5.739793      7.556230
  S      -4.662123     -6.904932      6.968309
  C      -4.118517     -4.535954      8.262824
  O      -5.286027     -4.238802      8.502052
  C      -0.193165     -5.163323      5.830569
  C       0.366204     -4.505886      4.725683
  C       1.736182     -4.567829      4.478764
  C       2.585714     -5.279208      5.330163
  C       2.014558     -5.913844      6.424652
  F       2.814891     -6.613052      7.273010
  C       0.649385     -5.875049      6.691355
  H      -3.659366     -1.834679      2.770258
  H      -4.119639     -2.075861      0.384960
  H      -2.379379     -2.238598      0.008941
  H      -3.948717      1.637586      0.906404
  H      -0.345212     -2.500355      1.000983
  H       1.800644     -1.808045      1.993410
  H       1.865920     -0.771355      4.279290
  H      -2.407918     -1.138738      4.547093
  H      -6.603323     -3.951554      4.488457
  H      -8.364771     -5.467652      2.507265
  H      -8.562600     -3.873732      3.266817
  H      -6.159402     -2.094391      0.994466
  H      -7.133706     -4.311161      6.641660
  H      -8.345240     -5.534272      8.405970
  H      -9.498640     -7.708650      7.870577
  H      -8.274460     -7.356505      3.779202
  H      -1.981354     -4.038952      6.111989
  H      -1.845067     -6.857540      7.318430
  H      -1.634465     -5.300897      8.160619
  H      -3.289891     -3.851815      8.585147
  H      -0.281370     -3.943724      4.052273
  H       2.151137     -4.048766      3.614246
  H       3.660310     -5.340897      5.158786
  H       0.276679     -6.408651      7.564087
  N      -4.163808     -3.333966      4.912428
  H      -4.308154     -2.578885      5.588774
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.355900118865
  N      -3.113185     -3.782471      2.253272
  C      -2.688662     -4.596797      1.107030
  C      -2.317725     -5.998208      1.562042
  N      -3.338248     -6.488502      2.514429
  C      -4.591838     -6.891311      1.839020
  C      -5.730421     -6.774504      2.832188
  N      -5.588968     -5.520037      3.576809
  Mo     -3.830019     -4.674211      3.859801
  N      -2.398911     -5.620674      4.842169
  C      -1.884254     -6.924151      4.416118
  C      -2.838690     -7.543919      3.421866
  H      -1.783438     -7.593762      5.285339
  H      -0.873966     -6.805954      3.987107
  H      -3.705452     -7.948987      3.961962
  H      -2.364643     -8.360704      2.851372
  H      -6.678222     -6.780809      2.274469
  H      -5.759288     -7.629590      3.529475
  H      -4.769823     -6.185626      1.016572
  H      -4.502079     -7.906686      1.417834
  H      -1.804582     -4.162271      0.618254
  H      -3.489911     -4.622195      0.346649
  H      -1.353759     -5.967483      2.086897
  H      -2.222324     -6.685259      0.703326
  C      -2.893762     -2.314485      2.133240
  C      -3.113367     -1.799791      0.679078
  C      -2.942264     -0.311696      0.569905
  S      -1.550205      0.422013      0.066564
  C      -4.101809      0.558079      0.875227
  O      -5.241682      0.146354      1.065060
  C      -1.540730     -1.905094      2.691348
  C      -0.341480     -2.105152      1.992299
  C       0.873635     -1.686068      2.535402
  C       0.923056     -1.063682      3.784685
  C      -0.273624     -0.877419      4.463681
  F      -0.253438     -0.275742      5.682530
  C      -1.498229     -1.279006      3.942227
  C      -6.866157     -4.923876      4.041657
  C      -7.804177     -4.574107      2.850951
  C      -7.118268     -3.871515      1.723586
  S      -6.904869     -4.529128      0.212991
  C      -6.569481     -2.534637      1.993860
  O      -6.541542     -2.026296      3.117125
  C      -7.611591     -5.750910      5.076527
  C      -7.669854     -5.272379      6.390178
  C      -8.366319     -5.969424      7.377089
  C      -9.011125     -7.169112      7.077392
  C      -8.940912     -7.632196      5.767975
  F      -9.568804     -8.800338      5.450083
  C      -8.269314     -6.950453      4.762379
  C      -1.703580     -5.094415      6.034394
  C      -2.165733     -5.802650      7.340465
  C      -3.642818     -5.733653      7.557335
  S      -4.662483     -6.896437      6.962906
  C      -4.122326     -4.528585      8.260950
  O      -5.291138     -4.227492      8.488669
  C      -0.189836     -5.158146      5.842602
  C       0.371947     -4.474803      4.754785
  C       1.741566     -4.536934      4.504908
  C       2.587859     -5.274673      5.336843
  C       2.014189     -5.935522      6.414719
  F       2.811838     -6.661602      7.242641
  C       0.649594     -5.897179      6.683406
  H      -3.661600     -1.839110      2.757443
  H      -4.138387     -2.075727      0.385671
  H      -2.405972     -2.275317     -0.009617
  H      -3.856829      1.645648      0.881498
  H      -0.349766     -2.552996      0.999379
  H       1.796448     -1.830821      1.971559
  H       1.860996     -0.727127      4.225995
  H      -2.412829     -1.087314      4.504433
  H      -6.602440     -3.975689      4.515880
  H      -8.323749     -5.465273      2.478561
  H      -8.564317     -3.898203      3.280017
  H      -6.156343     -2.000519      1.113142
  H      -7.143378     -4.355869      6.655436
  H      -8.384868     -5.582032      8.396368
  H      -9.556343     -7.738907      7.829897
  H      -8.290305     -7.363028      3.753860
  H      -1.977824     -4.034468      6.117520
  H      -1.850883     -6.853889      7.321714
  H      -1.636553     -5.298308      8.166851
  H      -3.293959     -3.847686      8.590129
  H      -0.275040     -3.894196      4.096546
  H       2.158464     -3.998846      3.653080
  H       3.661922     -5.337367      5.162569
  H       0.274811     -6.451380      7.542419
  N      -4.164795     -3.329043      4.904201
  H      -4.310440     -2.564303      5.569453
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.356702228592
  N      -3.111561     -3.792500      2.254697
  C      -2.692943     -4.614069      1.112769
  C      -2.321914     -6.011831      1.572569
  N      -3.338938     -6.497677      2.528717
  C      -4.592011     -6.909611      1.863400
  C      -5.724634     -6.787508      2.857832
  N      -5.586025     -5.527328      3.592715
  Mo     -3.830423     -4.674432      3.866921
  N      -2.398730     -5.616309      4.852571
  C      -1.879526     -6.917144      4.426487
  C      -2.836280     -7.544749      3.442854
  H      -1.766256     -7.581844      5.298047
  H      -0.874075     -6.793386      3.985921
  H      -3.700937     -7.944012      3.990643
  H      -2.363092     -8.365922      2.877299
  H      -6.673798     -6.802710      2.304337
  H      -5.746380     -7.637301      3.562956
  H      -4.775123     -6.213886      1.033860
  H      -4.501510     -7.930879      1.455085
  H      -1.811802     -4.182031      0.616280
  H      -3.500246     -4.643146      0.357225
  H      -1.356517     -5.979742      2.095544
  H      -2.227931     -6.701418      0.715118
  C      -2.892508     -2.325484      2.117300
  C      -3.114262     -1.826516      0.658009
  C      -2.904074     -0.344515      0.521241
  S      -1.516877      0.330505     -0.071917
  C      -4.009889      0.564196      0.893725
  O      -5.137797      0.191095      1.201243
  C      -1.539549     -1.908205      2.668466
  C      -0.339197     -2.130004      1.976934
  C       0.875188     -1.696978      2.510854
  C       0.922859     -1.039077      3.742040
  C      -0.274545     -0.831844      4.413369
  F      -0.256052     -0.194332      5.613402
  C      -1.499290     -1.246780      3.901386
  C      -6.867298     -4.936640      4.056919
  C      -7.790797     -4.554313      2.864494
  C      -7.104186     -3.792970      1.774656
  S      -6.852825     -4.383969      0.242605
  C      -6.590495     -2.451619      2.099394
  O      -6.593853     -1.987753      3.240181
  C      -7.623358     -5.782221      5.069900
  C      -7.680929     -5.332685      6.394651
  C      -8.389709     -6.043943      7.362882
  C      -9.047354     -7.228719      7.033443
  C      -8.976729     -7.663174      5.714351
  F      -9.616673     -8.816211      5.368055
  C      -8.292908     -6.966970      4.726910
  C      -1.704459     -5.087210      6.042560
  C      -2.167793     -5.792404      7.349430
  C      -3.644795     -5.727943      7.564881
  S      -4.659712     -6.896671      6.971879
  C      -4.132005     -4.522712      8.262877
  O      -5.302848     -4.226158      8.486584
  C      -0.191874     -5.145377      5.848912
  C       0.363774     -4.449899      4.764968
  C       1.732435     -4.507533      4.507589
  C       2.583018     -5.252728      5.328458
  C       2.015475     -5.926769      6.401398
  F       2.819353     -6.660457      7.216505
  C       0.652335     -5.893923      6.676643
  H      -3.660848     -1.843019      2.735009
  H      -4.148526     -2.082488      0.378828
  H      -2.426012     -2.326877     -0.032052
  H      -3.737190      1.644276      0.846882
  H      -0.346836     -2.607889      0.998206
  H       1.799452     -1.858896      1.953960
  H       1.860113     -0.690207      4.175258
  H      -2.413884     -1.038275      4.457404
  H      -6.603893     -4.001418      4.555842
  H      -8.286683     -5.439091      2.446299
  H      -8.574191     -3.912863      3.303633
  H      -6.170086     -1.875034      1.249710
  H      -7.146989     -4.427011      6.682640
  H      -8.408781     -5.679883      8.390705
  H      -9.603106     -7.808398      7.770530
  H      -8.312340     -7.358978      3.710312
  H      -1.982585     -4.027345      6.122238
  H      -1.852563     -6.843806      7.331385
  H      -1.639303     -5.285222      8.174760
  H      -3.306938     -3.837020      8.590227
  H      -0.289635     -3.867117      4.114277
  H       2.144942     -3.961608      3.658639
  H       3.656354     -5.311864      5.148457
  H       0.281810     -6.457479      7.531892
  N      -4.172485     -3.319089      4.897094
  H      -4.328565     -2.539091      5.542506
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.357388067009
  N      -3.111702     -3.803772      2.253283
  C      -2.696291     -4.630968      1.114476
  C      -2.320879     -6.025015      1.578760
  N      -3.332522     -6.509713      2.540335
  C      -4.585452     -6.932070      1.884471
  C      -5.714382     -6.805306      2.879727
  N      -5.578973     -5.539860      3.605537
  Mo     -3.827835     -4.678587      3.869858
  N      -2.394058     -5.613633      4.861224
  C      -1.867512     -6.911292      4.436293
  C      -2.823997     -7.548173      3.460765
  H      -1.742739     -7.571644      5.309568
  H      -0.866142     -6.780526      3.987531
  H      -3.685908     -7.944793      4.014804
  H      -2.349447     -8.371978      2.899809
  H      -6.664309     -6.827702      2.328748
  H      -5.731558     -7.649679      3.591945
  H      -4.773858     -6.246405      1.047677
  H      -4.493133     -7.958268      1.488101
  H      -1.819318     -4.198571      0.611127
  H      -3.508355     -4.665249      0.363489
  H      -1.353743     -5.988409      2.098261
  H      -2.227340     -6.717353      0.723126
  C      -2.897089     -2.336728      2.103482
  C      -3.132653     -1.845685      0.644259
  C      -2.885830     -0.370269      0.486868
  S      -1.514945      0.250602     -0.197973
  C      -3.932042      0.574132      0.928941
  O      -5.035808      0.238426      1.348796
  C      -1.542035     -1.911476      2.642194
  C      -0.344273     -2.145449      1.949591
  C       0.871341     -1.699250      2.469693
  C       0.922805     -1.015533      3.686698
  C      -0.271976     -0.795762      4.358563
  F      -0.249976     -0.130528      5.543054
  C      -1.498344     -1.224332      3.861018
  C      -6.863763     -4.951336      4.067024
  C      -7.773188     -4.540722      2.873679
  C      -7.080683     -3.727999      1.825804
  S      -6.785251     -4.256031      0.278748
  C      -6.607349     -2.384754      2.205897
  O      -6.652280     -1.960263      3.360782
  C      -7.633113     -5.808046      5.061013
  C      -7.690075     -5.381390      6.393944
  C      -8.414543     -6.099200      7.345808
  C      -9.088798     -7.267500      6.991895
  C      -9.018723     -7.679056      5.665517
  F      -9.675437     -8.814901      5.295362
  C      -8.319374     -6.975768      4.693967
  C      -1.704339     -5.080611      6.051591
  C      -2.169603     -5.782671      7.359030
  C      -3.646532     -5.722357      7.569231
  S      -4.653986     -6.896344      6.974652
  C      -4.143744     -4.515831      8.258135
  O      -5.317504     -4.222921      8.471020
  C      -0.191990     -5.134644      5.860797
  C       0.362805     -4.424644      4.785431
  C       1.730841     -4.481566      4.524016
  C       2.581190     -5.239595      5.333425
  C       2.014717     -5.927544      6.398050
  F       2.819513     -6.674748      7.199905
  C       0.652279     -5.896486      6.676221
  H      -3.662177     -1.852001      2.723194
  H      -4.177764     -2.080655      0.386085
  H      -2.468981     -2.366123     -0.054732
  H      -3.638573      1.645513      0.832538
  H      -0.355806     -2.644073      0.981288
  H       1.793922     -1.870705      1.912780
  H       1.860933     -0.654759      4.108202
  H      -2.410636     -1.006064      4.416963
  H      -6.600003     -4.026943      4.585834
  H      -8.245736     -5.417694      2.413257
  H      -8.577405     -3.930071      3.318385
  H      -6.174958     -1.770382      1.389383
  H      -7.144975     -4.488290      6.700439
  H      -8.434030     -5.753636      8.380017
  H      -9.657671     -7.851170      7.715716
  H      -8.340320     -7.349717      3.670721
  H      -1.986661     -4.021129      6.127620
  H      -1.853044     -6.833826      7.343348
  H      -1.643878     -5.272138      8.184111
  H      -3.323349     -3.826055      8.588448
  H      -0.292647     -3.834114      4.143586
  H       2.142824     -3.927003      3.680372
  H       3.653991     -5.298596      5.150092
  H       0.281573     -6.471450      7.523972
  N      -4.179301     -3.314278      4.886246
  H      -4.345747     -2.520932      5.512755
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.357348549228
  N      -3.113126     -3.821790      2.253304
  C      -2.710010     -4.654916      1.114095
  C      -2.325630     -6.045231      1.583351
  N      -3.326468     -6.527060      2.557470
  C      -4.583270     -6.960463      1.915279
  C      -5.706387     -6.825951      2.915070
  N      -5.569040     -5.556312      3.631229
  Mo     -3.819902     -4.684583      3.876163
  N      -2.381219     -5.608758      4.871966
  C      -1.845320     -6.901439      4.447409
  C      -2.805556     -7.553667      3.484293
  H      -1.702309     -7.555062      5.323159
  H      -0.850614     -6.760621      3.986193
  H      -3.662347     -7.949021      4.049199
  H      -2.329760     -8.380058      2.927954
  H      -6.659437     -6.852587      2.371385
  H      -5.719154     -7.665007      3.633100
  H      -4.778295     -6.282601      1.072006
  H      -4.490752     -7.992207      1.529372
  H      -1.841787     -4.221937      0.593067
  H      -3.534925     -4.696496      0.374231
  H      -1.351965     -6.004891      2.093008
  H      -2.239391     -6.741040      0.729590
  C      -2.902219     -2.355944      2.089798
  C      -3.157569     -1.878686      0.637697
  C      -2.873360     -0.409335      0.450056
  S      -1.533741      0.146710     -0.341058
  C      -3.847080      0.580168      0.968599
  O      -4.915407      0.288661      1.532204
  C      -1.550127     -1.918414      2.608176
  C      -0.360091     -2.167466      1.918919
  C       0.855152     -1.702202      2.419201
  C       0.912669     -0.984283      3.611783
  C      -0.274968     -0.749706      4.280492
  F      -0.246403     -0.051655      5.440416
  C      -1.501328     -1.197162      3.802406
  C      -6.855306     -4.966126      4.083847
  C      -7.733976     -4.523519      2.875887
  C      -7.020437     -3.648071      1.881491
  S      -6.633096     -4.102994      0.318330
  C      -6.617381     -2.296665      2.340986
  O      -6.764688     -1.916447      3.514373
  C      -7.650553     -5.833110      5.050464
  C      -7.717957     -5.430770      6.389920
  C      -8.467139     -6.155812      7.317589
  C      -9.155481     -7.307936      6.933681
  C      -9.073778     -7.695966      5.601925
  F      -9.743272     -8.816218      5.202324
  C      -8.350002     -6.984517      4.653415
  C      -1.697172     -5.073443      6.063072
  C      -2.169384     -5.777710      7.367525
  C      -3.646862     -5.717152      7.572631
  S      -4.654259     -6.887476      6.966323
  C      -4.146954     -4.511027      8.261990
  O      -5.322432     -4.215820      8.462419
  C      -0.185648     -5.121972      5.876444
  C       0.370511     -4.377559      4.825296
  C       1.737454     -4.427791      4.558761
  C       2.584818     -5.215812      5.339255
  C       2.017014     -5.939304      6.380659
  F       2.819454     -6.716855      7.152655
  C       0.656000     -5.913968      6.662836
  H      -3.658121     -1.867434      2.711407
  H      -4.210265     -2.094194      0.410663
  H      -2.526559     -2.425338     -0.067897
  H      -3.535176      1.644181      0.800891
  H      -0.377317     -2.695618      0.970105
  H       1.773276     -1.886062      1.865864
  H       1.850792     -0.607987      4.016963
  H      -2.409238     -0.967947      4.353797
  H      -6.597024     -4.051239      4.627787
  H      -8.175600     -5.394492      2.362878
  H      -8.559844     -3.947234      3.319511
  H      -6.143148     -1.636971      1.578107
  H      -7.162318     -4.552249      6.720371
  H      -8.496023     -5.828990      8.356964
  H      -9.744086     -7.896832      7.638260
  H      -8.362840     -7.341547      3.624520
  H      -1.982359     -4.014699      6.138020
  H      -1.856636     -6.830678      7.348391
  H      -1.643598     -5.270124      8.194998
  H      -3.327179     -3.824392      8.602066
  H      -0.284592     -3.765713      4.205720
  H       2.151022     -3.846075      3.733430
  H       3.656421     -5.271195      5.150615
  H       0.284266     -6.515463      7.491367
  N      -4.182112     -3.309310      4.877180
  H      -4.349704     -2.501380      5.479009
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354052333131
  N      -3.116833     -3.854676      2.259082
  C      -2.712951     -4.688872      1.125723
  C      -2.330319     -6.077887      1.605301
  N      -3.331364     -6.546498      2.584069
  C      -4.599489     -6.969742      1.949964
  C      -5.715056     -6.815971      2.951072
  N      -5.565782     -5.544565      3.657276
  Mo     -3.813834     -4.689996      3.889320
  N      -2.370779     -5.612276      4.889084
  C      -1.840123     -6.905660      4.474314
  C      -2.809703     -7.567126      3.518549
  H      -1.697369     -7.553111      5.353798
  H      -0.845983     -6.769367      4.013548
  H      -3.666313     -7.957089      4.091332
  H      -2.336770     -8.400891      2.969667
  H      -6.669116     -6.841202      2.410046
  H      -5.732556     -7.644485      3.677297
  H      -4.797738     -6.294516      1.100845
  H      -4.522501     -8.009942      1.570839
  H      -1.842851     -4.251193      0.603091
  H      -3.542228     -4.730587      0.383087
  H      -1.351982     -6.037236      2.113993
  H      -2.247819     -6.778659      0.756087
  C      -2.919415     -2.387321      2.081187
  C      -3.208888     -1.941811      0.638817
  C      -2.921377     -0.478024      0.413941
  S      -1.634724      0.017796     -0.438248
  C      -3.812008      0.556876      0.965045
  O      -4.785764      0.317355      1.612593
  C      -1.563412     -1.935486      2.575812
  C      -0.371746     -2.173964      1.875453
  C       0.851392     -1.697435      2.365088
  C       0.911979     -0.977480      3.558729
  C      -0.278957     -0.750608      4.239027
  F      -0.247051     -0.052794      5.398778
  C      -1.510698     -1.209261      3.770113
  C      -6.849489     -4.944152      4.108125
  C      -7.677606     -4.460038      2.874808
  C      -6.906292     -3.543208      1.957260
  S      -6.361686     -3.918731      0.431334
  C      -6.590662     -2.208460      2.487305
  O      -6.852211     -1.863504      3.649071
  C      -7.665038     -5.829106      5.038622
  C      -7.754281     -5.469226      6.386111
  C      -8.520020     -6.221566      7.276027
  C      -9.203281     -7.358200      6.846175
  C      -9.099965     -7.704858      5.507610
  F      -9.762546     -8.812012      5.063624
  C      -8.359562     -6.965687      4.596231
  C      -1.687908     -5.066040      6.069626
  C      -2.157539     -5.779324      7.375765
  C      -3.642235     -5.721368      7.572932
  S      -4.660297     -6.886882      6.950133
  C      -4.147367     -4.517387      8.266040
  O      -5.326541     -4.229743      8.459618
  C      -0.174261     -5.100568      5.872977
  C       0.375688     -4.345982      4.823188
  C       1.741446     -4.378263      4.550727
  C       2.593889     -5.166078      5.322226
  C       2.033278     -5.901897      6.361564
  F       2.841931     -6.678273      7.124701
  C       0.673161     -5.888585      6.650170
  H      -3.666887     -1.895682      2.708731
  H      -4.263299     -2.156589      0.442326
  H      -2.603484     -2.511132     -0.070497
  H      -3.514975      1.607240      0.748774
  H      -0.393437     -2.702932      0.926269
  H       1.773888     -1.875341      1.804031
  H       1.855676     -0.594209      3.956481
  H      -2.423798     -0.987769      4.328908
  H      -6.597891     -4.041492      4.680688
  H      -8.085067     -5.305754      2.304054
  H      -8.506322     -3.912278      3.282401
  H      -6.058677     -1.537127      1.799692
  H      -7.202770     -4.605168      6.750379
  H      -8.567160     -5.929840      8.323378
  H      -9.804385     -7.968055      7.520995
  H      -8.353591     -7.292179      3.558741
  H      -1.983888     -4.011109      6.146619
  H      -1.842740     -6.834045      7.354889
  H      -1.632017     -5.270552      8.203987
  H      -3.325822     -3.828151      8.616880
  H      -0.282809     -3.734412      4.208829
  H       2.151550     -3.782534      3.728314
  H       3.664854     -5.210010      5.127467
  H       0.305142     -6.496883      7.476448
  N      -4.187174     -3.314624      4.896293
  H      -4.395018     -2.510565      5.464904
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.349644629870
  N      -3.127051     -3.852000      2.251222
  C      -2.720385     -4.686551      1.118078
  C      -2.324014     -6.070744      1.594505
  N      -3.322109     -6.544467      2.573863
  C      -4.588033     -6.972018      1.931027
  C      -5.710356     -6.826132      2.933042
  N      -5.567521     -5.553231      3.646654
  Mo     -3.814272     -4.694511      3.884891
  N      -2.361201     -5.612006      4.886116
  C      -1.823151     -6.906038      4.464935
  C      -2.793313     -7.566807      3.504537
  H      -1.678233     -7.563222      5.339752
  H      -0.828609     -6.765222      4.005459
  H      -3.644404     -7.961990      4.075602
  H      -2.320593     -8.396606      2.951103
  H      -6.664334     -6.854064      2.386316
  H      -5.728074     -7.658916      3.657157
  H      -4.788552     -6.298069      1.082261
  H      -4.504221     -8.008068      1.549626
  H      -1.857011     -4.246517      0.595784
  H      -3.545907     -4.735645      0.381006
  H      -1.348700     -6.020067      2.098369
  H      -2.236561     -6.771182      0.746258
  C      -2.934782     -2.381915      2.070816
  C      -3.215951     -1.934727      0.595459
  C      -2.916049     -0.473805      0.376223
  S      -1.570975      0.042823     -0.490955
  C      -3.818359      0.544788      0.951641
  O      -4.826534      0.282547      1.622840
  C      -1.558029     -1.926120      2.580199
  C      -0.347028     -2.182589      1.869136
  C       0.882856     -1.704608      2.357341
  C       0.935879     -0.960398      3.562340
  C      -0.272625     -0.715751      4.253373
  F      -0.251065      0.007221      5.426419
  C      -1.510121     -1.179717      3.786044
  C      -6.852185     -4.954380      4.105583
  C      -7.695306     -4.462571      2.898401
  C      -6.922498     -3.564855      2.012742
  S      -6.412987     -3.959084      0.528572
  C      -6.590504     -2.253966      2.545904
  O      -6.820041     -1.912401      3.661908
  C      -7.672280     -5.834207      5.032747
  C      -7.752966     -5.475950      6.382651
  C      -8.528558     -6.214847      7.278377
  C      -9.231071     -7.335920      6.850126
  C      -9.136112     -7.681821      5.507736
  F      -9.817736     -8.772021      5.065719
  C      -8.385822     -6.955135      4.591874
  C      -1.688542     -5.056830      6.067361
  C      -2.150348     -5.775934      7.378261
  C      -3.633655     -5.734329      7.573045
  S      -4.630755     -6.904005      6.954570
  C      -4.153183     -4.541628      8.264443
  O      -5.324165     -4.268723      8.458628
  C      -0.172698     -5.085714      5.875674
  C       0.383315     -4.333009      4.825589
  C       1.749689     -4.377548      4.563241
  C       2.598088     -5.175883      5.342784
  C       2.031519     -5.901637      6.381019
  F       2.834588     -6.688833      7.152298
  C       0.669045     -5.876756      6.661907
  H      -3.699656     -1.887092      2.702626
  H      -4.293571     -2.146005      0.378425
  H      -2.593781     -2.501377     -0.123882
  H      -3.506292      1.595617      0.749398
  H      -0.362287     -2.729004      0.908174
  H       1.814005     -1.898537      1.787559
  H       1.883848     -0.573209      3.959941
  H      -2.431116     -0.943944      4.352817
  H      -6.594979     -4.068098      4.678330
  H      -8.106819     -5.290205      2.328239
  H      -8.549453     -3.898633      3.325800
  H      -6.059353     -1.587285      1.864450
  H      -7.188548     -4.619445      6.744389
  H      -8.570385     -5.921091      8.329657
  H      -9.841341     -7.933430      7.528874
  H      -8.389044     -7.274943      3.551754
  H      -1.992728     -4.004135      6.144373
  H      -1.818769     -6.822572      7.356868
  H      -1.636231     -5.264232      8.205463
  H      -3.348555     -3.849819      8.619471
  H      -0.269130     -3.715917      4.204103
  H       2.162395     -3.786665      3.741867
  H       3.670215     -5.232841      5.155094
  H       0.294126     -6.482814      7.488022
  N      -4.188022     -3.328498      4.889280
  H      -4.409602     -2.505552      5.464977
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354456185358
  N      -3.106423     -3.833593      2.246805
  C      -2.688451     -4.677550      1.120829
  C      -2.307613     -6.060758      1.602609
  N      -3.313566     -6.535832      2.570935
  C      -4.563114     -6.974774      1.929423
  C      -5.691796     -6.842724      2.927226
  N      -5.564795     -5.566944      3.635452
  Mo     -3.819573     -4.685057      3.879770
  N      -2.384617     -5.601246      4.886757
  C      -1.844268     -6.896396      4.466868
  C      -2.796659     -7.553834      3.504315
  H      -1.708830     -7.552680      5.341870
  H      -0.846362     -6.757243      4.012344
  H      -3.649894     -7.946847      4.067356
  H      -2.317853     -8.381766      2.955545
  H      -6.640923     -6.883538      2.376993
  H      -5.701730     -7.675306      3.654968
  H      -4.760427     -6.309709      1.082321
  H      -4.465771     -8.005090      1.556583
  H      -1.819198     -4.248446      0.610887
  H      -3.501477     -4.727039      0.376714
  H      -1.342940     -6.010976      2.116270
  H      -2.211776     -6.763197      0.755674
  C      -2.907142     -2.364248      2.064688
  C      -3.168443     -1.893058      0.592144
  C      -2.857698     -0.437041      0.385905
  S      -1.520267      0.120959     -0.481056
  C      -3.773148      0.543704      0.974841
  O      -4.791557      0.245427      1.645455
  C      -1.544830     -1.919336      2.576392
  C      -0.363237     -2.175108      1.880170
  C       0.849728     -1.714885      2.361841
  C       0.918231     -0.989552      3.544406
  C      -0.258857     -0.746601      4.220282
  F      -0.220820     -0.039359      5.372853
  C      -1.483940     -1.191798      3.762053
  C      -6.848507     -4.974337      4.091451
  C      -7.727971     -4.479561      2.909114
  C      -7.024101     -3.569953      1.971541
  S      -6.606126     -4.005324      0.417103
  C      -6.652007     -2.218808      2.465199
  O      -6.822343     -1.858164      3.649711
  C      -7.656526     -5.854459      5.026239
  C      -7.707743     -5.488970      6.386626
  C      -8.465910     -6.223122      7.296899
  C      -9.181695     -7.345712      6.874211
  C      -9.116545     -7.697128      5.521934
  F      -9.811129     -8.785642      5.084706
  C      -8.383125     -6.975849      4.592008
  C      -1.712045     -5.056040      6.079762
  C      -2.171695     -5.773801      7.384815
  C      -3.647095     -5.727177      7.597300
  S      -4.645745     -6.887808      6.990733
  C      -4.155541     -4.537327      8.305117
  O      -5.331582     -4.252544      8.527175
  C      -0.199507     -5.091000      5.886756
  C       0.344335     -4.334615      4.843268
  C       1.712183     -4.384618      4.575626
  C       2.571809     -5.189414      5.343590
  C       2.016185     -5.920418      6.375337
  F       2.831647     -6.712681      7.133654
  C       0.654088     -5.893888      6.662299
  H      -3.667843     -1.873739      2.687462
  H      -4.240629     -2.096462      0.368203
  H      -2.552606     -2.446382     -0.122718
  H      -3.481657      1.600135      0.783100
  H      -0.388385     -2.708382      0.936068
  H       1.757480     -1.908824      1.804844
  H       1.856321     -0.616161      3.935257
  H      -2.381085     -0.955173      4.319669
  H      -6.576674     -4.087768      4.661958
  H      -8.159370     -5.312598      2.352008
  H      -8.577033     -3.912852      3.395866
  H      -6.163700     -1.539513      1.708608
  H      -7.132681     -4.631605      6.745222
  H      -8.483215     -5.926304      8.352506
  H      -9.778938     -7.939559      7.563184
  H      -8.410277     -7.299214      3.547658
  H      -2.011634     -4.001613      6.159861
  H      -1.846985     -6.818659      7.356182
  H      -1.653502     -5.268831      8.213136
  H      -3.345517     -3.851571      8.645316
  H      -0.318077     -3.712338      4.229859
  H       2.117066     -3.793997      3.760857
  H       3.644546     -5.247879      5.151273
  H       0.289610     -6.505574      7.484568
  N      -4.203625     -3.304147      4.856492
  H      -4.414492     -2.465223      5.448565
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354274541970
  N      -3.106369     -3.849568      2.241238
  C      -2.702134     -4.691410      1.112826
  C      -2.327141     -6.079518      1.598503
  N      -3.334454     -6.546082      2.575237
  C      -4.596911     -6.970768      1.936355
  C      -5.716262     -6.820879      2.940227
  N      -5.567341     -5.548401      3.646173
  Mo     -3.814320     -4.689475      3.875093
  N      -2.378514     -5.615182      4.879603
  C      -1.851225     -6.914230      4.463468
  C      -2.819285     -7.570458      3.507002
  H      -1.715978     -7.568068      5.340152
  H      -0.854399     -6.783446      4.006654
  H      -3.677112     -7.958480      4.076823
  H      -2.350348     -8.406447      2.958213
  H      -6.671237     -6.846832      2.396210
  H      -5.734756     -7.652954      3.666685
  H      -4.792220     -6.299663      1.086889
  H      -4.517132     -8.007562      1.559499
  H      -1.828766     -4.262700      0.595131
  H      -3.524063     -4.733276      0.368627
  H      -1.353798     -6.036411      2.109976
  H      -2.242594     -6.785345      0.752881
  C      -2.905865     -2.382183      2.067086
  C      -3.185423     -1.928072      0.613560
  C      -2.889670     -0.473181      0.378365
  S      -1.617329      0.034850     -0.494686
  C      -3.782004      0.556899      0.955147
  O      -4.775922      0.310385      1.641352
  C      -1.547901     -1.933466      2.567023
  C      -0.350676     -2.182172      1.870865
  C       0.868536     -1.699027      2.365442
  C       0.918894     -0.959795      3.557756
  C      -0.276814     -0.726336      4.231581
  F      -0.257348     -0.008209      5.393300
  C      -1.504576     -1.194342      3.759826
  C      -6.844182     -4.951327      4.107829
  C      -7.704122     -4.461813      2.904283
  C      -6.955840     -3.526821      1.962214
  S      -6.461077     -3.920685      0.397750
  C      -6.620569     -2.176212      2.481906
  O      -6.853593     -1.830567      3.672695
  C      -7.659775     -5.841623      5.043065
  C      -7.715806     -5.509136      6.390216
  C      -8.474716     -6.266810      7.288291
  C      -9.187953     -7.381066      6.864946
  C      -9.121758     -7.695702      5.526738
  F      -9.814718     -8.778018      5.088490
  C      -8.386562     -6.952504      4.606975
  C      -1.697857     -5.069418      6.068457
  C      -2.157090     -5.784522      7.374675
  C      -3.637259     -5.732990      7.577248
  S      -4.650156     -6.898702      6.965359
  C      -4.138249     -4.529934      8.278263
  O      -5.322005     -4.238720      8.489733
  C      -0.184970     -5.103393      5.883123
  C       0.376610     -4.344534      4.841634
  C       1.743194     -4.371437      4.584329
  C       2.582489     -5.149188      5.359457
  C       2.009471     -5.890603      6.390384
  F       2.803491     -6.657321      7.158778
  C       0.649090     -5.887912      6.666689
  H      -3.654953     -1.895213      2.693465
  H      -4.244725     -2.134049      0.417285
  H      -2.581688     -2.497368     -0.096375
  H      -3.479327      1.605541      0.724852
  H      -0.362397     -2.723411      0.918670
  H       1.796048     -1.887361      1.808562
  H       1.860213     -0.569301      3.958614
  H      -2.420857     -0.962954      4.314974
  H      -6.571977     -4.058255      4.683652
  H      -8.130821     -5.320883      2.327255
  H      -8.541451     -3.915256      3.363930
  H      -6.112547     -1.496220      1.769649
  H      -7.142067     -4.661535      6.750040
  H      -8.494366     -5.997154      8.333596
  H      -9.785475     -7.993512      7.546115
  H      -8.412126     -7.251486      3.569379
  H      -1.993467     -4.014685      6.147945
  H      -1.834279     -6.834470      7.352711
  H      -1.634636     -5.275718      8.204009
  H      -3.317713     -3.845206      8.623249
  H      -0.269981     -3.734331      4.224784
  H       2.161784     -3.771600      3.770069
  H       3.653194     -5.185538      5.175970
  H       0.270657     -6.498357      7.487779
  N      -4.184245     -3.312456      4.859392
  H      -4.396049     -2.510496      5.412487
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.348675537355
  N      -3.106232     -3.863660      2.244889
  C      -2.702643     -4.699478      1.111227
  C      -2.318075     -6.086647      1.593848
  N      -3.325097     -6.550375      2.573671
  C      -4.592283     -6.973179      1.923412
  C      -5.719567     -6.823081      2.924953
  N      -5.568721     -5.550555      3.639643
  Mo     -3.808503     -4.698066      3.878187
  N      -2.361854     -5.612675      4.886086
  C      -1.828353     -6.913166      4.469689
  C      -2.803098     -7.574777      3.510755
  H      -1.688388     -7.567924      5.346710
  H      -0.833172     -6.780611      4.011478
  H      -3.658671     -7.964909      4.083467
  H      -2.335245     -8.410517      2.961319
  H      -6.673140     -6.844753      2.374696
  H      -5.746403     -7.657683      3.646280
  H      -4.783776     -6.297207      1.073678
  H      -4.511802     -8.009225      1.540600
  H      -1.832200     -4.267719      0.590110
  H      -3.525553     -4.743358      0.369573
  H      -1.343641     -6.040456      2.103669
  H      -2.232092     -6.792251      0.750019
  C      -2.912834     -2.396903      2.078314
  C      -3.207719     -1.942658      0.641207
  C      -2.923099     -0.482228      0.419496
  S      -1.659420      0.042573     -0.465761
  C      -3.803404      0.538323      1.021508
  O      -4.733421      0.272182      1.703536
  C      -1.558477     -1.947251      2.566693
  C      -0.380321     -2.177322      1.866254
  C       0.837235     -1.697675      2.348658
  C       0.905028     -0.984353      3.533178
  C      -0.271825     -0.770454      4.212433
  F      -0.233121     -0.080580      5.365461
  C      -1.496480     -1.232784      3.752236
  C      -6.847440     -4.947346      4.098226
  C      -7.682642     -4.453055      2.885661
  C      -6.914576     -3.536699      1.991763
  S      -6.384991     -3.919900      0.476221
  C      -6.596571     -2.221773      2.537056
  O      -6.832945     -1.909868      3.658565
  C      -7.678395     -5.830474      5.028146
  C      -7.743594     -5.477127      6.388827
  C      -8.519430     -6.220569      7.285319
  C      -9.241015     -7.345901      6.845608
  C      -9.165311     -7.684352      5.492573
  F      -9.866138     -8.779882      5.038621
  C      -8.414426     -6.951251      4.576104
  C      -1.687031     -5.048964      6.068934
  C      -2.133302     -5.759021      7.383793
  C      -3.612579     -5.729703      7.580612
  S      -4.597814     -6.924205      6.978608
  C      -4.135287     -4.530761      8.262831
  O      -5.293779     -4.271798      8.459374
  C      -0.172994     -5.070716      5.880406
  C       0.380317     -4.314848      4.825448
  C       1.745533     -4.353083      4.565695
  C       2.595171     -5.142491      5.351165
  C       2.030568     -5.876134      6.397190
  F       2.832837     -6.658733      7.177158
  C       0.669904     -5.858305      6.675976
  H      -3.653220     -1.914820      2.710690
  H      -4.261658     -2.154838      0.455488
  H      -2.608592     -2.508644     -0.074763
  H      -3.517602      1.597526      0.790382
  H      -0.405036     -2.698515      0.921831
  H       1.747393     -1.870343      1.787929
  H       1.844200     -0.598389      3.924555
  H      -2.397349     -1.019420      4.312077
  H      -6.581400     -4.053964      4.678534
  H      -8.091323     -5.293768      2.318288
  H      -8.513572     -3.904593      3.297013
  H      -6.071480     -1.533844      1.865557
  H      -7.165698     -4.621073      6.761120
  H      -8.546263     -5.930421      8.343513
  H      -9.851423     -7.948331      7.524794
  H      -8.434632     -7.264662      3.526247
  H      -1.993564     -3.997313      6.139596
  H      -1.792497     -6.804313      7.370069
  H      -1.618060     -5.234169      8.210031
  H      -3.336104     -3.820580      8.609693
  H      -0.270846     -3.703602      4.199325
  H       2.155356     -3.759062      3.738836
  H       3.666001     -5.193300      5.165616
  H       0.298893     -6.465723      7.507046
  N      -4.195414     -3.319289      4.859175
  H      -4.433436     -2.500226      5.411971
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354651281457
  N      -3.110233     -3.859179      2.247952
  C      -2.693782     -4.701504      1.122878
  C      -2.308896     -6.082865      1.610875
  N      -3.315844     -6.547537      2.582811
  C      -4.572053     -6.979412      1.937290
  C      -5.702756     -6.837706      2.931589
  N      -5.567352     -5.563028      3.642598
  Mo     -3.818445     -4.696504      3.885315
  N      -2.380315     -5.602553      4.892784
  C      -1.837531     -6.897604      4.483101
  C      -2.795883     -7.562736      3.524733
  H      -1.700941     -7.546259      5.360950
  H      -0.839987     -6.761260      4.029777
  H      -3.649400     -7.953759      4.092504
  H      -2.318040     -8.395591      2.981204
  H      -6.650561     -6.870726      2.376439
  H      -5.724480     -7.666830      3.656771
  H      -4.765702     -6.311939      1.089531
  H      -4.482008     -8.011525      1.562558
  H      -1.824222     -4.271904      0.609869
  H      -3.509244     -4.751586      0.379128
  H      -1.341869     -6.030995      2.125591
  H      -2.213960     -6.790345      0.770578
  C      -2.922271     -2.388550      2.067907
  C      -3.205041     -1.927422      0.603993
  C      -2.900750     -0.469791      0.393203
  S      -1.586321      0.074690     -0.505321
  C      -3.800529      0.532338      1.011246
  O      -4.776911      0.252541      1.707931
  C      -1.553791     -1.932839      2.571136
  C      -0.358282     -2.181376      1.863387
  C       0.864686     -1.705939      2.349407
  C       0.927846     -0.973800      3.547608
  C      -0.265069     -0.735924      4.235735
  F      -0.231123     -0.026873      5.400837
  C      -1.497253     -1.194877      3.772866
  C      -6.848307     -4.964671      4.097929
  C      -7.697194     -4.465209      2.894048
  C      -6.969879     -3.547363      1.991671
  S      -6.483057     -3.952162      0.479457
  C      -6.644243     -2.217225      2.510045
  O      -6.865075     -1.870034      3.678685
  C      -7.664650     -5.843318      5.016220
  C      -7.715126     -5.493359      6.381986
  C      -8.474913     -6.228467      7.271760
  C      -9.195977     -7.336646      6.825964
  C      -9.134346     -7.672183      5.467801
  F      -9.833888     -8.748570      5.008086
  C      -8.398426     -6.949321      4.558837
  C      -1.706599     -5.046873      6.077997
  C      -2.156332     -5.758435      7.388856
  C      -3.640308     -5.712432      7.596296
  S      -4.645727     -6.888351      6.992334
  C      -4.153387     -4.514907      8.298906
  O      -5.335068     -4.239550      8.517707
  C      -0.187527     -5.081537      5.873797
  C       0.350258     -4.333106      4.825809
  C       1.723741     -4.387199      4.553904
  C       2.596490     -5.192071      5.323769
  C       2.046920     -5.916011      6.361426
  F       2.873449     -6.708094      7.122625
  C       0.678641     -5.881846      6.652266
  H      -3.680893     -1.900555      2.702296
  H      -4.281162     -2.133701      0.396617
  H      -2.597649     -2.492368     -0.118888
  H      -3.519177      1.587348      0.799601
  H      -0.379668     -2.715694      0.909108
  H       1.783227     -1.895205      1.784040
  H       1.871632     -0.591410      3.941750
  H      -2.409261     -0.963898      4.339105
  H      -6.582964     -4.076818      4.675962
  H      -8.098750     -5.288836      2.329269
  H      -8.530783     -3.919829      3.335700
  H      -6.135408     -1.539572      1.789666
  H      -7.136435     -4.650336      6.756996
  H      -8.491284     -5.944993      8.331996
  H      -9.794710     -7.931789      7.500074
  H      -8.428782     -7.256565      3.508723
  H      -2.010843     -3.994372      6.152554
  H      -1.827974     -6.805134      7.368631
  H      -1.634070     -5.244828      8.215808
  H      -3.335573     -3.814435      8.640042
  H      -0.317621     -3.711410      4.210868
  H       2.123598     -3.799904      3.735172
  H       3.673325     -5.253467      5.127113
  H       0.318352     -6.485253      7.477118
  N      -4.223503     -3.308704      4.867894
  H      -4.474404     -2.462199      5.453509
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354192591109
  N      -3.096619     -3.847298      2.243409
  C      -2.686812     -4.692594      1.118185
  C      -2.313417     -6.078881      1.605876
  N      -3.324515     -6.545480      2.578287
  C      -4.578369     -6.975092      1.932310
  C      -5.704627     -6.831531      2.929542
  N      -5.565658     -5.557958      3.638416
  Mo     -3.813687     -4.689559      3.876022
  N      -2.382050     -5.609918      4.888149
  C      -1.851623     -6.910031      4.474897
  C      -2.813065     -7.566350      3.514266
  H      -1.721581     -7.565552      5.351730
  H      -0.852009     -6.779244      4.022441
  H      -3.670924     -7.953670      4.079978
  H      -2.341705     -8.401502      2.968467
  H      -6.654267     -6.862621      2.378985
  H      -5.724829     -7.666510      3.655906
  H      -4.770599     -6.305409      1.082944
  H      -4.491250     -8.009405      1.556144
  H      -1.812021     -4.266445      0.606405
  H      -3.502879     -4.735928      0.371236
  H      -1.345387     -6.032257      2.120755
  H      -2.223373     -6.787082      0.761897
  C      -2.896076     -2.378747      2.062911
  C      -3.181270     -1.912456      0.603176
  C      -2.874589     -0.460167      0.374710
  S      -1.600772      0.076060     -0.536110
  C      -3.749489      0.548828      0.991706
  O      -4.753845      0.278375      1.732373
  C      -1.531220     -1.933211      2.555051
  C      -0.348869     -2.185182      1.849669
  C       0.869830     -1.720923      2.321796
  C       0.944226     -0.995998      3.503019
  C      -0.234999     -0.756995      4.188164
  F      -0.191734     -0.053041      5.341285
  C      -1.464649     -1.206673      3.738782
  C      -6.845829     -4.960346      4.099359
  C      -7.716048     -4.456547      2.915299
  C      -6.981695     -3.522122      1.997759
  S      -6.503056     -3.923106      0.440971
  C      -6.639141     -2.179838      2.522235
  O      -6.850877     -1.840925      3.703581
  C      -7.667879     -5.853857      5.025855
  C      -7.709525     -5.534464      6.381555
  C      -8.475733     -6.292891      7.286086
  C      -9.209986     -7.392364      6.856951
  C      -9.157827     -7.694508      5.508691
  F      -9.871922     -8.761433      5.064830
  C      -8.415193     -6.950091      4.583238
  C      -1.708298     -5.058677      6.077271
  C      -2.163005     -5.774286      7.382862
  C      -3.638508     -5.738723      7.588935
  S      -4.628247     -6.911431      6.987624
  C      -4.149364     -4.547997      8.289382
  O      -5.332547     -4.269076      8.511505
  C      -0.195933     -5.081497      5.891522
  C       0.360788     -4.319746      4.852233
  C       1.725924     -4.341590      4.595608
  C       2.568796     -5.117760      5.369288
  C       2.000180     -5.859120      6.395963
  F       2.797706     -6.625772      7.161980
  C       0.641644     -5.860887      6.672635
  H      -3.643144     -1.889037      2.694710
  H      -4.252797     -2.114837      0.410102
  H      -2.587810     -2.478936     -0.116645
  H      -3.454561      1.596938      0.763183
  H      -0.377853     -2.716357      0.905361
  H       1.778921     -1.914067      1.758624
  H       1.886830     -0.620758      3.886965
  H      -2.361109     -0.974909      4.301446
  H      -6.569125     -4.082678      4.678061
  H      -8.140989     -5.299891      2.333579
  H      -8.576342     -3.900850      3.400219
  H      -6.138135     -1.493638      1.806991
  H      -7.120160     -4.693943      6.745068
  H      -8.483554     -6.030151      8.340448
  H      -9.814071     -8.004084      7.540605
  H      -8.454768     -7.237183      3.537288
  H      -2.010163     -4.006954      6.154715
  H      -1.830781     -6.816751      7.361726
  H      -1.650624     -5.262722      8.207758
  H      -3.346930     -3.859226      8.624131
  H      -0.287732     -3.710900      4.235224
  H       2.139362     -3.739933      3.783539
  H       3.638440     -5.151825      5.186765
  H       0.267755     -6.474792      7.493274
  N      -4.193825     -3.307977      4.842489
  H      -4.426159     -2.489071      5.394045
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.351498869875
  N      -3.101649     -3.856901      2.238017
  C      -2.694144     -4.698891      1.110419
  C      -2.317665     -6.085602      1.602506
  N      -3.329935     -6.545877      2.578753
  C      -4.593088     -6.971489      1.935036
  C      -5.718434     -6.823381      2.939565
  N      -5.567858     -5.551307      3.651739
  Mo     -3.813743     -4.686586      3.877679
  N      -2.377947     -5.601319      4.888634
  C      -1.846347     -6.903393      4.476970
  C      -2.816388     -7.565256      3.519196
  H      -1.712902     -7.557339      5.355665
  H      -0.848579     -6.774925      4.022040
  H      -3.674813     -7.950161      4.089866
  H      -2.348505     -8.404682      2.975910
  H      -6.672741     -6.846656      2.391935
  H      -5.742219     -7.657426      3.662548
  H      -4.786752     -6.299393      1.085137
  H      -4.511593     -8.006450      1.555558
  H      -1.818261     -4.273320      0.593106
  H      -3.511883     -4.744445      0.364019
  H      -1.347872     -6.036941      2.118948
  H      -2.226461     -6.795733      0.762200
  C      -2.908369     -2.391194      2.062621
  C      -3.200266     -1.944606      0.605149
  C      -2.902340     -0.488122      0.380867
  S      -1.618188      0.027890     -0.529997
  C      -3.745606      0.534998      1.011028
  O      -4.658816      0.272443      1.732736
  C      -1.547327     -1.932276      2.557059
  C      -0.351030     -2.176837      1.852039
  C       0.866785     -1.681929      2.342908
  C       0.917106     -0.934497      3.539575
  C      -0.277890     -0.706166      4.221776
  F      -0.261058      0.022090      5.389800
  C      -1.503826     -1.186382      3.753398
  C      -6.847454     -4.959350      4.114006
  C      -7.694490     -4.474043      2.902015
  C      -6.932807     -3.524189      1.981396
  S      -6.387194     -3.911954      0.418340
  C      -6.629513     -2.171240      2.527815
  O      -6.878751     -1.852747      3.707595
  C      -7.669354     -5.852939      5.040985
  C      -7.723480     -5.520451      6.399587
  C      -8.493390     -6.275724      7.296242
  C      -9.218919     -7.389207      6.852666
  C      -9.155781     -7.705279      5.500991
  F      -9.861968     -8.785665      5.043514
  C      -8.410309     -6.961332      4.584034
  C      -1.698658     -5.040828      6.072532
  C      -2.145594     -5.755110      7.384225
  C      -3.622609     -5.719739      7.588700
  S      -4.613804     -6.901307      6.995853
  C      -4.136044     -4.525420      8.273579
  O      -5.292545     -4.260286      8.481798
  C      -0.186115     -5.070963      5.882814
  C       0.370906     -4.303587      4.834935
  C       1.735345     -4.360276      4.571906
  C       2.578343     -5.181174      5.342722
  C       2.008900     -5.922945      6.381070
  F       2.806589     -6.739508      7.146773
  C       0.650593     -5.884076      6.664915
  H      -3.660421     -1.902950      2.694557
  H      -4.271012     -2.151405      0.414925
  H      -2.598697     -2.517985     -0.118374
  H      -3.454554      1.590756      0.766325
  H      -0.361660     -2.723191      0.894001
  H       1.792824     -1.868196      1.780071
  H       1.856643     -0.533495      3.937707
  H      -2.417666     -0.957691      4.315014
  H      -6.583832     -4.062360      4.694463
  H      -8.102998     -5.341987      2.319743
  H      -8.546157     -3.928333      3.354026
  H      -6.105967     -1.457316      1.813932
  H      -7.142196     -4.673560      6.774691
  H      -8.510761     -6.001522      8.353690
  H      -9.824569     -7.999295      7.529914
  H      -8.443585     -7.255439      3.533189
  H      -2.000224     -3.987624      6.145617
  H      -1.810660     -6.800676      7.366063
  H      -1.629239     -5.238653      8.210364
  H      -3.335457     -3.825913      8.613072
  H      -0.277893     -3.670521      4.219277
  H       2.147950     -3.759124      3.752176
  H       3.648692     -5.252850      5.155405
  H       0.276046     -6.504868      7.491090
  N      -4.199018     -3.307159      4.838259
  H      -4.456508     -2.511278      5.361058
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.355261652818
  N      -3.103704     -3.872506      2.246937
  C      -2.693483     -4.713634      1.118959
  C      -2.310875     -6.097671      1.608408
  N      -3.321680     -6.555192      2.584381
  C      -4.584596     -6.979520      1.935605
  C      -5.714609     -6.830079      2.932078
  N      -5.567625     -5.557828      3.647114
  Mo     -3.811344     -4.699431      3.884259
  N      -2.371906     -5.609582      4.893391
  C      -1.835568     -6.909685      4.484890
  C      -2.804567     -7.573784      3.528296
  H      -1.700284     -7.560151      5.363456
  H      -0.838405     -6.779892      4.030311
  H      -3.660461     -7.959846      4.100036
  H      -2.334123     -8.412377      2.985807
  H      -6.664456     -6.853505      2.377448
  H      -5.743877     -7.661868      3.654208
  H      -4.775228     -6.307416      1.086989
  H      -4.501449     -8.013468      1.556357
  H      -1.821847     -4.285965      0.601780
  H      -3.511902     -4.760867      0.375635
  H      -1.341252     -6.047006      2.122875
  H      -2.219059     -6.807931      0.769866
  C      -2.917095     -2.405219      2.069363
  C      -3.217107     -1.955751      0.620936
  C      -2.923164     -0.501293      0.390041
  S      -1.678388      0.021153     -0.535356
  C      -3.776030      0.519211      1.028774
  O      -4.689726      0.256212      1.764992
  C      -1.556750     -1.949021      2.556890
  C      -0.372185     -2.188387      1.854641
  C       0.847671     -1.701502      2.338383
  C       0.910133     -0.967990      3.525695
  C      -0.272686     -0.743317      4.206990
  F      -0.239992     -0.032096      5.362390
  C      -1.499534     -1.214130      3.746920
  C      -6.844775     -4.955638      4.108198
  C      -7.683876     -4.445118      2.901821
  C      -6.933189     -3.509551      2.024102
  S      -6.401836     -3.887283      0.516175
  C      -6.628111     -2.186062      2.574427
  O      -6.877731     -1.872056      3.717329
  C      -7.667550     -5.842268      5.017216
  C      -7.713376     -5.520403      6.376095
  C      -8.477243     -6.263658      7.248476
  C      -9.207696     -7.353819      6.789105
  C      -9.152236     -7.659843      5.439089
  F      -9.862125     -8.717475      4.966743
  C      -8.412778     -6.928476      4.547168
  C      -1.697541     -5.041473      6.073932
  C      -2.141723     -5.752367      7.389717
  C      -3.628026     -5.712835      7.591183
  S      -4.628392     -6.899978      6.988107
  C      -4.149491     -4.508145      8.295113
  O      -5.341735     -4.236567      8.517394
  C      -0.178384     -5.067348      5.877878
  C       0.368485     -4.321722      4.828587
  C       1.738507     -4.371098      4.562123
  C       2.598506     -5.161670      5.335959
  C       2.040122     -5.882802      6.376829
  F       2.852183     -6.660800      7.145301
  C       0.675699     -5.856280      6.662871
  H      -3.662614     -1.919202      2.703261
  H      -4.280637     -2.160541      0.439847
  H      -2.626632     -2.529598     -0.099549
  H      -3.505098      1.573260      0.784788
  H      -0.391865     -2.723400      0.906292
  H       1.764740     -1.885411      1.777337
  H       1.850895     -0.575531      3.917179
  H      -2.409057     -0.990166      4.309007
  H      -6.578961     -4.068742      4.695870
  H      -8.080104     -5.275022      2.320540
  H      -8.516387     -3.909715      3.331706
  H      -6.108566     -1.490657      1.894367
  H      -7.129315     -4.691881      6.762372
  H      -8.489572     -6.001108      8.302518
  H      -9.810052     -7.954788      7.450898
  H      -8.451096     -7.210874      3.500790
  H      -2.006415     -3.989840      6.140075
  H      -1.802772     -6.800835      7.372536
  H      -1.623348     -5.231597      8.222012
  H      -3.328882     -3.798208      8.634565
  H      -0.289468     -3.709095      4.209660
  H       2.142989     -3.785478      3.739808
  H       3.672877     -5.219827      5.145481
  H       0.311443     -6.455752      7.489794
  N      -4.218808     -3.310906      4.856384
  H      -4.491454     -2.473055      5.417443
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.350899603934
  N      -3.086234     -3.865658      2.238993
  C      -2.674509     -4.714149      1.118916
  C      -2.304988     -6.097587      1.614776
  N      -3.320181     -6.554769      2.583801
  C      -4.573090     -6.980084      1.933862
  C      -5.703477     -6.830817      2.924928
  N      -5.562654     -5.559173      3.638121
  Mo     -3.809715     -4.696297      3.875731
  N      -2.385344     -5.605682      4.894981
  C      -1.853993     -6.906578      4.491308
  C      -2.812842     -7.569033      3.532361
  H      -1.726262     -7.554166      5.372578
  H      -0.853873     -6.778496      4.040413
  H      -3.672552     -7.951543      4.098108
  H      -2.339341     -8.408970      2.996315
  H      -6.650288     -6.856456      2.369061
  H      -5.732874     -7.664737      3.649261
  H      -4.758893     -6.309971      1.084372
  H      -4.489007     -8.014470      1.558302
  H      -1.797985     -4.292898      0.608100
  H      -3.488435     -4.759663      0.369466
  H      -1.339572     -6.049974      2.134913
  H      -2.211912     -6.810018      0.775900
  C      -2.894193     -2.395251      2.060728
  C      -3.186918     -1.927243      0.601933
  C      -2.886608     -0.474181      0.376509
  S      -1.622622      0.065124     -0.561229
  C      -3.758027      0.538076      1.037768
  O      -4.750715      0.269376      1.830642
  C      -1.527615     -1.938574      2.553840
  C      -0.339596     -2.180467      1.843341
  C       0.879992     -1.706168      2.314156
  C       0.950585     -0.981615      3.498934
  C      -0.234327     -0.751270      4.190002
  F      -0.192127     -0.048467      5.342756
  C      -1.465136     -1.208991      3.743125
  C      -6.842179     -4.958101      4.093467
  C      -7.698630     -4.444832      2.898668
  C      -6.970297     -3.502940      2.006031
  S      -6.466122     -3.883786      0.475374
  C      -6.652080     -2.176163      2.540142
  O      -6.871910     -1.842743      3.714675
  C      -7.675432     -5.860823      5.011066
  C      -7.713049     -5.540177      6.393922
  C      -8.488442     -6.301589      7.296568
  C      -9.238600     -7.406695      6.843946
  C      -9.191724     -7.710903      5.466909
  F      -9.922466     -8.783811      5.000151
  C      -8.439889     -6.960667      4.543949
  C      -1.708648     -5.045102      6.077605
  C      -2.155217     -5.747784      7.388589
  C      -3.630595     -5.711533      7.601079
  S      -4.628168     -6.896336      7.017614
  C      -4.131376     -4.508790      8.287030
  O      -5.308108     -4.230151      8.510783
  C      -0.194476     -5.072724      5.883286
  C       0.355722     -4.312975      4.843028
  C       1.725327     -4.347019      4.576291
  C       2.578602     -5.138991      5.345049
  C       2.017224     -5.878502      6.374890
  F       2.823791     -6.658463      7.135685
  C       0.653995     -5.866311      6.661278
  H      -3.645566     -1.911855      2.697573
  H      -4.264248     -2.132313      0.413960
  H      -2.596557     -2.492587     -0.124379
  H      -3.481702      1.584461      0.802897
  H      -0.365496     -2.709910      0.897609
  H       1.792207     -1.892932      1.747139
  H       1.893591     -0.599020      3.882124
  H      -2.369008     -0.981799      4.311441
  H      -6.567742     -4.079062      4.679910
  H      -8.105972     -5.264369      2.313539
  H      -8.543720     -3.908145      3.367947
  H      -6.154778     -1.497216      1.837164
  H      -7.112712     -4.699401      6.773957
  H      -8.493025     -6.040571      8.369337
  H      -9.850787     -8.022571      7.527388
  H      -8.485451     -7.242352      3.478770
  H      -2.009134     -3.992201      6.146591
  H      -1.825279     -6.788643      7.376242
  H      -1.637522     -5.228444      8.206271
  H      -3.326817     -3.811449      8.614638
  H      -0.297948     -3.692891      4.229351
  H       2.133052     -3.745883      3.761583
  H       3.650833     -5.183718      5.153845
  H       0.286627     -6.479598      7.482949
  N      -4.214750     -3.292886      4.839270
  H      -4.489646     -2.449930      5.404409
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.352415601663
  N      -3.092151     -3.858350      2.247550
  C      -2.679119     -4.708559      1.127105
  C      -2.306827     -6.091468      1.623153
  N      -3.322531     -6.549779      2.594085
  C      -4.576359     -6.978258      1.946739
  C      -5.706308     -6.833609      2.941648
  N      -5.565656     -5.561578      3.653220
  Mo     -3.813324     -4.689230      3.887892
  N      -2.384907     -5.606486      4.906048
  C      -1.853852     -6.908796      4.497368
  C      -2.815733     -7.567530      3.536341
  H      -1.728139     -7.563000      5.375640
  H      -0.852126     -6.781616      4.048157
  H      -3.675129     -7.949648      4.102375
  H      -2.346290     -8.407155      2.995135
  H      -6.654339     -6.861478      2.387068
  H      -5.732416     -7.668077      3.666301
  H      -4.766698     -6.309682      1.097873
  H      -4.489376     -8.011347      1.570913
  H      -1.802838     -4.285866      0.616517
  H      -3.491687     -4.755831      0.378976
  H      -1.342377     -6.040315      2.142551
  H      -2.211660     -6.805424      0.785641
  C      -2.897482     -2.390191      2.060307
  C      -3.192282     -1.931194      0.597850
  C      -2.885644     -0.478210      0.368857
  S      -1.599623      0.056799     -0.580052
  C      -3.732507      0.530612      1.030847
  O      -4.673206      0.251616      1.807620
  C      -1.531458     -1.937715      2.543463
  C      -0.351835     -2.190921      1.829703
  C       0.865535     -1.718813      2.292833
  C       0.942615     -0.983372      3.472096
  C      -0.233570     -0.743686      4.165134
  F      -0.187697     -0.029147      5.316756
  C      -1.461399     -1.201720      3.725211
  C      -6.846051     -4.967176      4.116909
  C      -7.709311     -4.452569      2.935269
  C      -6.980898     -3.502236      2.034129
  S      -6.491859     -3.894512      0.489617
  C      -6.654983     -2.158487      2.569815
  O      -6.873779     -1.832006      3.758180
  C      -7.667218     -5.861173      5.018646
  C      -7.704162     -5.575655      6.367677
  C      -8.470873     -6.333235      7.244489
  C      -9.210902     -7.395257      6.793260
  C      -9.164408     -7.663172      5.452196
  F      -9.885379     -8.691455      4.987393
  C      -8.420584     -6.920300      4.554220
  C      -1.711624     -5.048568      6.094203
  C      -2.163615     -5.759872      7.402420
  C      -3.640012     -5.727757      7.603403
  S      -4.623107     -6.906657      7.013771
  C      -4.157884     -4.539071      8.276887
  O      -5.310150     -4.276739      8.472481
  C      -0.196383     -5.066613      5.900506
  C       0.346487     -4.300640      4.859442
  C       1.712537     -4.329798      4.588792
  C       2.571103     -5.120627      5.348254
  C       2.016607     -5.863216      6.377397
  F       2.830252     -6.645420      7.129802
  C       0.656894     -5.855012      6.669375
  H      -3.644124     -1.899707      2.694157
  H      -4.270737     -2.132822      0.412661
  H      -2.602125     -2.503305     -0.128243
  H      -3.452532      1.584307      0.788552
  H      -0.382544     -2.727298      0.885478
  H       1.769672     -1.913119      1.724033
  H       1.883606     -0.600117      3.849631
  H      -2.352022     -0.968163      4.293984
  H      -6.576518     -4.098336      4.703101
  H      -8.117535     -5.286864      2.346337
  H      -8.568528     -3.908847      3.419611
  H      -6.153088     -1.453554      1.848768
  H      -7.111923     -4.762937      6.747783
  H      -8.475309     -6.095786      8.294134
  H      -9.815577     -8.003610      7.453754
  H      -8.467277     -7.176324      3.512058
  H      -2.018630     -3.998669      6.167422
  H      -1.830155     -6.798972      7.388460
  H      -1.653932     -5.243676      8.222407
  H      -3.367175     -3.841237      8.614458
  H      -0.313584     -3.684912      4.251622
  H       2.113298     -3.728514      3.775745
  H       3.642114     -5.164792      5.154888
  H       0.296102     -6.471818      7.490621
  N      -4.197236     -3.300690      4.832927
  H      -4.466173     -2.488026      5.353859
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.351055516657
  N      -3.098258     -3.867916      2.240372
  C      -2.687136     -4.711550      1.114980
  C      -2.311096     -6.096709      1.608479
  N      -3.326265     -6.552542      2.583332
  C      -4.587155     -6.977371      1.934804
  C      -5.717814     -6.827938      2.931625
  N      -5.569517     -5.555915      3.643768
  Mo     -3.812891     -4.693379      3.878594
  N      -2.377457     -5.610009      4.892359
  C      -1.845932     -6.912876      4.484732
  C      -2.814959     -7.571955      3.526641
  H      -1.716036     -7.566212      5.363003
  H      -0.846869     -6.786437      4.032075
  H      -3.673239     -7.954720      4.096812
  H      -2.347234     -8.412069      2.984384
  H      -6.667456     -6.851129      2.376700
  H      -5.748315     -7.660326      3.655117
  H      -4.776782     -6.305828      1.085028
  H      -4.504176     -8.011822      1.557137
  H      -1.812323     -4.285523      0.600727
  H      -3.502767     -4.757790      0.369520
  H      -1.343357     -6.046859      2.125806
  H      -2.219029     -6.809446      0.771167
  C      -2.909595     -2.402390      2.057879
  C      -3.213337     -1.951645      0.603686
  C      -2.914031     -0.499128      0.374982
  S      -1.672631      0.035426     -0.564681
  C      -3.742649      0.503121      1.028890
  O      -4.606879      0.225626      1.757197
  C      -1.544080     -1.942249      2.542013
  C      -0.353480     -2.184484      1.835496
  C       0.870429     -1.693634      2.321286
  C       0.930633     -0.951576      3.514794
  C      -0.259321     -0.722970      4.198962
  F      -0.231104     -0.004218      5.362486
  C      -1.489415     -1.200126      3.735971
  C      -6.847596     -4.956827      4.105869
  C      -7.696460     -4.442119      2.908960
  C      -6.941791     -3.494823      2.027832
  S      -6.407644     -3.877594      0.496773
  C      -6.633343     -2.157212      2.583758
  O      -6.884887     -1.842850      3.745713
  C      -7.670237     -5.851242      5.018886
  C      -7.702560     -5.542070      6.381459
  C      -8.468208     -6.298150      7.267532
  C      -9.214191     -7.389326      6.812129
  C      -9.172978     -7.682458      5.456657
  F      -9.899317     -8.740798      4.987786
  C      -8.431444     -6.937951      4.550763
  C      -1.701060     -5.045661      6.074271
  C      -2.143871     -5.759538      7.388362
  C      -3.629470     -5.721100      7.595125
  S      -4.626743     -6.906296      6.992605
  C      -4.149921     -4.518410      8.307054
  O      -5.353567     -4.239233      8.541020
  C      -0.184769     -5.070040      5.882046
  C       0.369731     -4.312476      4.833964
  C       1.736000     -4.351203      4.575422
  C       2.585132     -5.140529      5.352559
  C       2.018025     -5.876398      6.390884
  F       2.820112     -6.655274      7.163711
  C       0.657800     -5.859885      6.669123
  H      -3.655053     -1.915990      2.694484
  H      -4.282517     -2.154682      0.425450
  H      -2.625988     -2.525761     -0.123281
  H      -3.482477      1.562573      0.788553
  H      -0.371363     -2.724560      0.881732
  H       1.791381     -1.880104      1.758569
  H       1.873448     -0.556644      3.907161
  H      -2.399274     -0.976061      4.299176
  H      -6.576733     -4.075298      4.696333
  H      -8.101128     -5.282805      2.311822
  H      -8.549693     -3.903249      3.366484
  H      -6.112851     -1.451547      1.893056
  H      -7.106972     -4.711128      6.764709
  H      -8.469334     -6.042932      8.327825
  H      -9.817776     -7.999136      7.482634
  H      -8.481790     -7.211943      3.497304
  H      -2.008492     -3.993206      6.143236
  H      -1.803390     -6.809360      7.367327
  H      -1.625926     -5.241981      8.221658
  H      -3.331132     -3.814999      8.640561
  H      -0.280694     -3.697855      4.213512
  H       2.146728     -3.755900      3.756805
  H       3.657072     -5.189324      5.168868
  H       0.285800     -6.467512      7.494895
  N      -4.206470     -3.312850      4.834757
  H      -4.480218     -2.497749      5.365654
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.353298734300
  N      -3.087252     -3.874392      2.248045
  C      -2.672782     -4.722739      1.128564
  C      -2.303064     -6.105362      1.626850
  N      -3.322273     -6.557465      2.595794
  C      -4.579861     -6.981544      1.942669
  C      -5.711967     -6.831579      2.935765
  N      -5.568387     -5.559118      3.651789
  Mo     -3.811774     -4.696820      3.887224
  N      -2.383251     -5.601794      4.905322
  C      -1.851191     -6.906112      4.504458
  C      -2.814100     -7.572840      3.547644
  H      -1.721798     -7.552100      5.387528
  H      -0.851919     -6.779590      4.052720
  H      -3.673440     -7.953927      4.116627
  H      -2.342531     -8.414901      3.012775
  H      -6.659385     -6.855774      2.376221
  H      -5.744286     -7.665291      3.659108
  H      -4.767246     -6.309109      1.093045
  H      -4.496955     -8.016803      1.564570
  H      -1.794256     -4.300041      0.618941
  H      -3.485717     -4.768703      0.377108
  H      -1.338007     -6.056044      2.149791
  H      -2.207211     -6.819754      0.790833
  C      -2.900282     -2.407689      2.065770
  C      -3.215068     -1.960304      0.618242
  C      -2.926625     -0.511451      0.369814
  S      -1.721343     -0.005123     -0.590046
  C      -3.752722      0.523721      1.035961
  O      -4.692521      0.288589      1.849691
  C      -1.536662     -1.947764      2.540550
  C      -0.356352     -2.188740      1.824779
  C       0.867257     -1.703019      2.295789
  C       0.940486     -0.967633      3.484884
  C      -0.238138     -0.740136      4.180100
  F      -0.195545     -0.028258      5.336956
  C      -1.469130     -1.210435      3.732456
  C      -6.847120     -4.956481      4.111441
  C      -7.683739     -4.425320      2.912455
  C      -6.941887     -3.465807      2.039907
  S      -6.390715     -3.811142      0.498978
  C      -6.639202     -2.152344      2.604861
  O      -6.869588     -1.856016      3.753100
  C      -7.682583     -5.864206      5.004330
  C      -7.713978     -5.570672      6.390750
  C      -8.484976     -6.335040      7.261176
  C      -9.242084     -7.421418      6.777321
  C      -9.202766     -7.699981      5.396920
  F      -9.939815     -8.749820      4.900477
  C      -8.454210     -6.945767      4.507468
  C      -1.703889     -5.033120      6.085516
  C      -2.137151     -5.731271      7.403552
  C      -3.616055     -5.700254      7.615158
  S      -4.605359     -6.901115      7.036628
  C      -4.127894     -4.478647      8.281235
  O      -5.318123     -4.188729      8.488898
  C      -0.187538     -5.055255      5.881930
  C       0.352429     -4.295367      4.832822
  C       1.722561     -4.343872      4.564539
  C       2.589693     -5.156851      5.338850
  C       2.037974     -5.895113      6.378557
  F       2.857024     -6.699828      7.145854
  C       0.673410     -5.862199      6.666781
  H      -3.640510     -1.916768      2.703420
  H      -4.282092     -2.164197      0.451757
  H      -2.638539     -2.541122     -0.105004
  H      -3.478474      1.562695      0.778850
  H      -0.384498     -2.722507      0.876311
  H       1.778625     -1.888223      1.725251
  H       1.883322     -0.576484      3.865569
  H      -2.373522     -0.984447      4.305848
  H      -6.579691     -4.079119      4.715183
  H      -8.078682     -5.244104      2.311215
  H      -8.517312     -3.902965      3.359565
  H      -6.127069     -1.449588      1.922761
  H      -7.112566     -4.750936      6.792514
  H      -8.486037     -6.098871      8.331779
  H      -9.851404     -8.038338      7.438042
  H      -8.503142     -7.200870      3.443997
  H      -2.013511     -3.979287      6.150395
  H      -1.797160     -6.773654      7.395504
  H      -1.619790     -5.201784      8.223796
  H      -3.326638     -3.771147      8.612890
  H      -0.309642     -3.668420      4.215243
  H       2.123083     -3.744979      3.743705
  H       3.663706     -5.217058      5.145588
  H       0.312647     -6.475699      7.494469
  N      -4.219676     -3.287340      4.834873
  H      -4.510177     -2.443144      5.384299
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.353695554046
  N      -3.086684     -3.874500      2.243423
  C      -2.675204     -4.724640      1.124693
  C      -2.308546     -6.108571      1.625721
  N      -3.326179     -6.558529      2.597031
  C      -4.583716     -6.981145      1.950326
  C      -5.712316     -6.825415      2.943284
  N      -5.564763     -5.553788      3.651337
  Mo     -3.809557     -4.692509      3.882828
  N      -2.384272     -5.605938      4.902857
  C      -1.856938     -6.909784      4.503558
  C      -2.821628     -7.572701      3.546946
  H      -1.731548     -7.555754      5.386941
  H      -0.855890     -6.787819      4.053100
  H      -3.683620     -7.949935      4.115709
  H      -2.353139     -8.417705      3.012309
  H      -6.660977     -6.847831      2.388945
  H      -5.745382     -7.656064      3.668538
  H      -4.770250     -6.311848      1.099286
  H      -4.503795     -8.017213      1.575984
  H      -1.796694     -4.304372      0.612878
  H      -3.489042     -4.770118      0.374219
  H      -1.342730     -6.059715      2.148080
  H      -2.215422     -6.825588      0.791459
  C      -2.895287     -2.406534      2.061649
  C      -3.200233     -1.944378      0.608502
  C      -2.896868     -0.488757      0.383168
  S      -1.627415      0.042368     -0.587888
  C      -3.735190      0.526688      1.074217
  O      -4.658027      0.253899      1.880230
  C      -1.527253     -1.952053      2.540294
  C      -0.343734     -2.191327      1.825312
  C       0.881568     -1.718159      2.294655
  C       0.957843     -0.998424      3.479740
  C      -0.223052     -0.771643      4.174249
  F      -0.174855     -0.074551      5.328710
  C      -1.457872     -1.228865      3.729217
  C      -6.845018     -4.959561      4.109205
  C      -7.692634     -4.436524      2.906671
  C      -6.955073     -3.473192      2.029597
  S      -6.439990     -3.847380      0.529547
  C      -6.658554     -2.137128      2.582954
  O      -6.911878     -1.822686      3.775116
  C      -7.677558     -5.867743      5.011246
  C      -7.713904     -5.579303      6.386585
  C      -8.489145     -6.349997      7.262864
  C      -9.240155     -7.431947      6.788882
  C      -9.195065     -7.702492      5.421611
  F      -9.926551     -8.751750      4.934923
  C      -8.443141     -6.944300      4.524549
  C      -1.705770     -5.041666      6.082387
  C      -2.151987     -5.739281      7.398274
  C      -3.629354     -5.696639      7.601991
  S      -4.630107     -6.880905      7.020460
  C      -4.135097     -4.490844      8.264439
  O      -5.288986     -4.220018      8.457045
  C      -0.191610     -5.062994      5.883241
  C       0.355635     -4.319174      4.842225
  C       1.723626     -4.344372      4.571181
  C       2.577276     -5.103969      5.332841
  C       2.018162     -5.826691      6.362732
  F       2.825679     -6.572940      7.117767
  C       0.657701     -5.827787      6.654011
  H      -3.637853     -1.922284      2.703005
  H      -4.280164     -2.148183      0.432838
  H      -2.615785     -2.517155     -0.124663
  H      -3.459926      1.582726      0.821914
  H      -0.373230     -2.717569      0.876973
  H       1.794686     -1.904091      1.724830
  H       1.905473     -0.616721      3.861883
  H      -2.360520     -1.007016      4.300759
  H      -6.577446     -4.080498      4.707518
  H      -8.085801     -5.261672      2.305408
  H      -8.539465     -3.914876      3.364992
  H      -6.157963     -1.437072      1.896645
  H      -7.114966     -4.753213      6.783049
  H      -8.494733     -6.111542      8.331383
  H      -9.851621     -8.052250      7.450117
  H      -8.489013     -7.201167      3.462403
  H      -2.010560     -3.991631      6.146708
  H      -1.823753     -6.782575      7.392429
  H      -1.631980     -5.215730      8.214272
  H      -3.328068     -3.785976      8.599033
  H      -0.299951     -3.721423      4.232684
  H       2.128398     -3.755777      3.755901
  H       3.648785     -5.138432      5.139816
  H       0.293524     -6.426171      7.476021
  N      -4.215264     -3.286748      4.841354
  H      -4.510264     -2.452492      5.374547
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354226906517
  N      -3.082820     -3.866804      2.248746
  C      -2.666171     -4.715782      1.128916
  C      -2.298264     -6.099840      1.627562
  N      -3.320578     -6.552472      2.596565
  C      -4.574315     -6.976134      1.943395
  C      -5.708467     -6.827001      2.933822
  N      -5.563408     -5.556098      3.645072
  Mo     -3.808855     -4.691977      3.884258
  N      -2.382842     -5.611887      4.907667
  C      -1.855323     -6.916755      4.504153
  C      -2.819418     -7.570972      3.542102
  H      -1.734772     -7.570613      5.382894
  H      -0.852197     -6.795082      4.057563
  H      -3.681830     -7.948958      4.107131
  H      -2.352402     -8.413232      3.003049
  H      -6.653937     -6.850337      2.376533
  H      -5.742164     -7.661263      3.657093
  H      -4.758160     -6.305228      1.093992
  H      -4.489931     -8.009297      1.567030
  H      -1.787592     -4.294047      0.620614
  H      -3.475790     -4.762035      0.378877
  H      -1.334815     -6.050736      2.149655
  H      -2.203104     -6.815221      0.792181
  C      -2.896843     -2.398964      2.056614
  C      -3.201147     -1.949670      0.593439
  C      -2.901373     -0.497834      0.354426
  S      -1.659792      0.044249     -0.618532
  C      -3.740527      0.506786      1.032639
  O      -4.633842      0.221381      1.809168
  C      -1.528948     -1.930709      2.532539
  C      -0.347007     -2.176989      1.818037
  C       0.870335     -1.689083      2.279109
  C       0.942563     -0.943590      3.456200
  C      -0.237046     -0.709813      4.149849
  F      -0.196205      0.014400      5.299567
  C      -1.463855     -1.184634      3.712665
  C      -6.840717     -4.956041      4.107973
  C      -7.701724     -4.433503      2.926572
  C      -6.971039     -3.483784      2.037833
  S      -6.453654     -3.875739      0.482732
  C      -6.659625     -2.140784      2.585562
  O      -6.892308     -1.810235      3.777463
  C      -7.664915     -5.852699      5.013506
  C      -7.684777     -5.583267      6.364576
  C      -8.451885     -6.348865      7.247227
  C      -9.207119     -7.400646      6.793301
  C      -9.177742     -7.650679      5.451338
  F      -9.915002     -8.673182      4.983993
  C      -8.434526     -6.900526      4.547416
  C      -1.709420     -5.051207      6.092348
  C      -2.156963     -5.772362      7.404064
  C      -3.641583     -5.740047      7.608606
  S      -4.631286     -6.927126      7.012485
  C      -4.167946     -4.548874      8.308400
  O      -5.351670     -4.283664      8.528143
  C      -0.194219     -5.074015      5.900877
  C       0.358441     -4.289634      4.852012
  C       1.723655     -4.318897      4.588135
  C       2.571827     -5.128029      5.359581
  C       2.006938     -5.891028      6.396566
  F       2.809742     -6.693506      7.162909
  C       0.648566     -5.881730      6.681794
  H      -3.645004     -1.910385      2.693555
  H      -4.279954     -2.152190      0.415801
  H      -2.616814     -2.528565     -0.132894
  H      -3.487583      1.567208      0.784724
  H      -0.374069     -2.721455      0.872877
  H       1.779105     -1.880988      1.710484
  H       1.884284     -0.548264      3.832256
  H      -2.360254     -0.956190      4.281443
  H      -6.564351     -4.089596      4.698650
  H      -8.107810     -5.269595      2.331974
  H      -8.569518     -3.889140      3.411671
  H      -6.159145     -1.443135      1.876682
  H      -7.078172     -4.772395      6.747462
  H      -8.442246     -6.120379      8.304802
  H      -9.812470     -8.015622      7.457489
  H      -8.495995     -7.147102      3.496829
  H      -2.015864     -4.000051      6.167122
  H      -1.815753     -6.820078      7.382885
  H      -1.644216     -5.257221      8.235169
  H      -3.358719     -3.844764      8.641379
  H      -0.293515     -3.658527      4.235503
  H       2.132069     -3.700530      3.769629
  H       3.642290     -5.172613      5.172400
  H       0.279485     -6.513062      7.508936
  N      -4.206398     -3.308738      4.830575
  H      -4.489220     -2.494346      5.348263
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.353670434918
  N      -3.091129     -3.873215      2.243833
  C      -2.673249     -4.722148      1.123815
  C      -2.304917     -6.105283      1.623099
  N      -3.325342     -6.556984      2.592648
  C      -4.583883     -6.983896      1.940049
  C      -5.717525     -6.839111      2.935215
  N      -5.575098     -5.565329      3.650893
  Mo     -3.817347     -4.696191      3.883740
  N      -2.385393     -5.601956      4.904550
  C      -1.851810     -6.907463      4.504040
  C      -2.816253     -7.572189      3.545421
  H      -1.722984     -7.555594      5.386357
  H      -0.851983     -6.780590      4.052920
  H      -3.674223     -7.953972      4.113753
  H      -2.344812     -8.412909      3.009402
  H      -6.665878     -6.865674      2.374847
  H      -5.747886     -7.673036      3.658996
  H      -4.773509     -6.312425      1.091656
  H      -4.498033     -8.017073      1.562597
  H      -1.794725     -4.299659      0.616832
  H      -3.483017     -4.769416      0.372443
  H      -1.342398     -6.054938      2.146955
  H      -2.208189     -6.821221      0.788735
  C      -2.902669     -2.407373      2.059878
  C      -3.218136     -1.952648      0.607982
  C      -2.918894     -0.505223      0.369130
  S      -1.716871      0.023979     -0.602214
  C      -3.723714      0.507061      1.051887
  O      -4.599260      0.245275      1.840264
  C      -1.532952     -1.949444      2.537852
  C      -0.352379     -2.196583      1.818141
  C       0.872707     -1.720603      2.294053
  C       0.948426     -0.984605      3.494499
  C      -0.231230     -0.748318      4.193284
  F      -0.188413     -0.035562      5.362926
  C      -1.462867     -1.211383      3.740154
  C      -6.853143     -4.963601      4.115482
  C      -7.696260     -4.430801      2.927689
  C      -6.948561     -3.468796      2.062978
  S      -6.391052     -3.819085      0.507670
  C      -6.640067     -2.154512      2.638713
  O      -6.871840     -1.872878      3.776865
  C      -7.686461     -5.864733      5.005293
  C      -7.709837     -5.579683      6.385766
  C      -8.477591     -6.340721      7.250990
  C      -9.237010     -7.413894      6.763636
  C      -9.205377     -7.684220      5.388478
  F      -9.944579     -8.723168      4.887046
  C      -8.461678     -6.932624      4.504740
  C      -1.706324     -5.025033      6.080716
  C      -2.134837     -5.719078      7.400784
  C      -3.614212     -5.697073      7.615465
  S      -4.584623     -6.904425      7.042205
  C      -4.143709     -4.488447      8.290107
  O      -5.338386     -4.214900      8.511594
  C      -0.189924     -5.043738      5.874810
  C       0.342899     -4.312177      4.826482
  C       1.711568     -4.358363      4.562825
  C       2.587990     -5.137637      5.339035
  C       2.042663     -5.846029      6.377197
  F       2.870653     -6.612525      7.147701
  C       0.678872     -5.819721      6.661103
  H      -3.641798     -1.916966      2.702615
  H      -4.289809     -2.150320      0.440428
  H      -2.647039     -2.530131     -0.120844
  H      -3.464702      1.553893      0.800455
  H      -0.382354     -2.729655      0.861916
  H       1.782556     -1.913627      1.722297
  H       1.892774     -0.601626      3.879178
  H      -2.365490     -0.982884      4.315106
  H      -6.579332     -4.094525      4.717678
  H      -8.096928     -5.249840      2.314669
  H      -8.550058     -3.904305      3.399244
  H      -6.111663     -1.428641      1.951539
  H      -7.106085     -4.768745      6.791649
  H      -8.471915     -6.109515      8.320216
  H      -9.843568     -8.029849      7.420946
  H      -8.517751     -7.182405      3.441651
  H      -2.021438     -3.973902      6.138683
  H      -1.790098     -6.757107      7.395927
  H      -1.621028     -5.186187      8.216965
  H      -3.353991     -3.776284      8.612612
  H      -0.323951     -3.711063      4.207001
  H       2.106014     -3.784785      3.746097
  H       3.662265     -5.190720      5.149052
  H       0.322745     -6.406508      7.486788
  N      -4.221364     -3.305322      4.820238
  H      -4.518959     -2.479451      5.347562
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.355038207756
  N      -3.080866     -3.882806      2.247232
  C      -2.670590     -4.731111      1.128529
  C      -2.306183     -6.115832      1.629980
  N      -3.326271     -6.561032      2.601058
  C      -4.586577     -6.977929      1.950704
  C      -5.716566     -6.817371      2.942489
  N      -5.564876     -5.546771      3.653867
  Mo     -3.805437     -4.696150      3.887855
  N      -2.383099     -5.609019      4.909329
  C      -1.858646     -6.916142      4.510925
  C      -2.824718     -7.577968      3.553219
  H      -1.736038     -7.562100      5.395078
  H      -0.857152     -6.797341      4.062115
  H      -3.688273     -7.953342      4.121881
  H      -2.358078     -8.424981      3.019761
  H      -6.665135     -6.834669      2.385339
  H      -5.755832     -7.648227      3.665819
  H      -4.769805     -6.305782      1.100354
  H      -4.510558     -8.014432      1.574093
  H      -1.790423     -4.311128      0.617048
  H      -3.485135     -4.774358      0.376991
  H      -1.339425     -6.069414      2.153243
  H      -2.214574     -6.833578      0.796461
  C      -2.898455     -2.415986      2.065408
  C      -3.218103     -1.965381      0.620076
  C      -2.924879     -0.516097      0.372346
  S      -1.708898     -0.011471     -0.610705
  C      -3.741138      0.520840      1.054505
  O      -4.642943      0.283272      1.874852
  C      -1.533105     -1.953609      2.528282
  C      -0.355658     -2.182018      1.807191
  C       0.872767     -1.692565      2.272909
  C       0.951645     -0.969065      3.460551
  C      -0.224633     -0.754676      4.160330
  F      -0.174234     -0.055575      5.315887
  C      -1.460035     -1.227646      3.718454
  C      -6.844237     -4.949650      4.112457
  C      -7.679463     -4.413867      2.904468
  C      -6.927950     -3.441760      2.042701
  S      -6.386616     -3.795125      0.560649
  C      -6.639509     -2.120391      2.605073
  O      -6.902336     -1.819590      3.777817
  C      -7.681601     -5.866650      5.007398
  C      -7.708828     -5.590717      6.395572
  C      -8.483109     -6.369053      7.259215
  C      -9.247347     -7.452038      6.766756
  C      -9.212542     -7.711665      5.384842
  F      -9.955348     -8.755213      4.880004
  C      -8.461125     -6.943486      4.501725
  C      -1.703102     -5.041677      6.089934
  C      -2.142425     -5.736721      7.410673
  C      -3.620208     -5.691783      7.612999
  S      -4.621060     -6.886152      7.034841
  C      -4.130341     -4.476085      8.278920
  O      -5.306167     -4.200651      8.479447
  C      -0.187270     -5.066898      5.886466
  C       0.359547     -4.298574      4.833110
  C       1.729596     -4.324482      4.563774
  C       2.588650     -5.115355      5.341210
  C       2.029792     -5.867065      6.384526
  F       2.841324     -6.648216      7.155710
  C       0.665849     -5.861677      6.672641
  H      -3.633252     -1.934277      2.710065
  H      -4.288854     -2.169147      0.458914
  H      -2.642295     -2.546079     -0.108800
  H      -3.464008      1.563093      0.773805
  H      -0.388374     -2.707349      0.858985
  H       1.784729     -1.868385      1.698903
  H       1.899105     -0.577091      3.837636
  H      -2.363120     -1.016149      4.295345
  H      -6.576570     -4.070184      4.720693
  H      -8.065122     -5.229959      2.293107
  H      -8.509192     -3.908644      3.341565
  H      -6.129005     -1.421579      1.937177
  H      -7.104866     -4.774505      6.804002
  H      -8.482719     -6.146944      8.328974
  H      -9.858698     -8.078692      7.422146
  H      -8.512469     -7.182281      3.438824
  H      -2.010138     -3.987960      6.154395
  H      -1.813269     -6.782465      7.409482
  H      -1.619959     -5.207884      8.228312
  H      -3.320141     -3.764106      8.609701
  H      -0.297776     -3.679364      4.213855
  H       2.135635     -3.714958      3.739778
  H       3.662074     -5.151495      5.148904
  H       0.299086     -6.480982      7.503195
  N      -4.220731     -3.284870      4.849581
  H      -4.531947     -2.445777      5.380738
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354868967314
  N      -3.076188     -3.871549      2.248590
  C      -2.657224     -4.722825      1.131106
  C      -2.294210     -6.107094      1.633209
  N      -3.319901     -6.555676      2.599891
  C      -4.572242     -6.977043      1.943205
  C      -5.707629     -6.825848      2.931710
  N      -5.561257     -5.555395      3.643229
  Mo     -3.806745     -4.692357      3.882059
  N      -2.384766     -5.611021      4.909881
  C      -1.859868     -6.917559      4.511521
  C      -2.823375     -7.572977      3.548683
  H      -1.742684     -7.568625      5.393216
  H      -0.855576     -6.799746      4.066185
  H      -3.688486     -7.947944      4.112708
  H      -2.357323     -8.418010      3.012649
  H      -6.652349     -6.846244      2.373443
  H      -5.744487     -7.661195      3.654261
  H      -4.752700     -6.303624      1.092934
  H      -4.488993     -8.011459      1.565206
  H      -1.775673     -4.303552      0.624929
  H      -3.464798     -4.769131      0.377548
  H      -1.331799     -6.059015      2.158819
  H      -2.198299     -6.824665      0.799420
  C      -2.891184     -2.404215      2.058090
  C      -3.199538     -1.954353      0.598895
  C      -2.903085     -0.500344      0.358661
  S      -1.674146      0.037364     -0.637337
  C      -3.737870      0.515483      1.060929
  O      -4.642793      0.233469      1.881351
  C      -1.524768     -1.936861      2.533906
  C      -0.338275     -2.181913      1.819844
  C       0.881849     -1.699827      2.284106
  C       0.952738     -0.962704      3.460616
  C      -0.231041     -0.729627      4.153053
  F      -0.190324     -0.013234      5.302576
  C      -1.461159     -1.198728      3.714010
  C      -6.838488     -4.956213      4.104777
  C      -7.694883     -4.429833      2.922448
  C      -6.972105     -3.472079      2.039194
  S      -6.438918     -3.855903      0.472948
  C      -6.676680     -2.130282      2.597023
  O      -6.917678     -1.805892      3.800704
  C      -7.667122     -5.856552      5.006526
  C      -7.683451     -5.589159      6.372053
  C      -8.456164     -6.359412      7.254889
  C      -9.220431     -7.415361      6.787561
  C      -9.193714     -7.664100      5.430747
  F      -9.939143     -8.689270      4.950935
  C      -8.445277     -6.907401      4.527227
  C      -1.709355     -5.044737      6.088487
  C      -2.154467     -5.756034      7.405153
  C      -3.636362     -5.726286      7.611423
  S      -4.627287     -6.918668      7.029983
  C      -4.159915     -4.536420      8.299005
  O      -5.321417     -4.283341      8.512385
  C      -0.195961     -5.066931      5.892987
  C       0.355456     -4.314265      4.845099
  C       1.721410     -4.346509      4.577065
  C       2.567778     -5.121030      5.342745
  C       2.003947     -5.848391      6.377903
  F       2.805878     -6.614362      7.138719
  C       0.646219     -5.839908      6.667671
  H      -3.638941     -1.917863      2.696718
  H      -4.280928     -2.157407      0.427152
  H      -2.617180     -2.537057     -0.130680
  H      -3.483348      1.576267      0.798989
  H      -0.363081     -2.721359      0.873141
  H       1.795384     -1.892914      1.716010
  H       1.897130     -0.571691      3.839746
  H      -2.361219     -0.971604      4.283394
  H      -6.564386     -4.088459      4.701152
  H      -8.091954     -5.265759      2.328791
  H      -8.561415     -3.892883      3.404108
  H      -6.182221     -1.427132      1.894038
  H      -7.070918     -4.776688      6.764033
  H      -8.444550     -6.132598      8.321969
  H      -9.828737     -8.032902      7.448537
  H      -8.508737     -7.150141      3.467598
  H      -2.015787     -3.995414      6.156365
  H      -1.812353     -6.801354      7.391639
  H      -1.641146     -5.233868      8.228795
  H      -3.352543     -3.825371      8.626459
  H      -0.296642     -3.708182      4.231771
  H       2.128580     -3.752307      3.757197
  H       3.638115     -5.166501      5.153910
  H       0.279895     -6.446031      7.495867
  N      -4.216096     -3.295419      4.829542
  H      -4.512249     -2.463015      5.350665
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354931585579
  N      -3.085343     -3.872442      2.241736
  C      -2.664652     -4.724586      1.125235
  C      -2.304280     -6.108320      1.630537
  N      -3.329208     -6.554386      2.598779
  C      -4.589505     -6.979362      1.953208
  C      -5.718756     -6.830786      2.949805
  N      -5.575149     -5.556401      3.659282
  Mo     -3.819474     -4.685933      3.884024
  N      -2.390877     -5.595451      4.907158
  C      -1.861272     -6.901071      4.511782
  C      -2.824650     -7.566215      3.554671
  H      -1.736216     -7.546034      5.394658
  H      -0.860132     -6.776930      4.063414
  H      -3.684430     -7.946736      4.122063
  H      -2.351446     -8.408342      3.022743
  H      -6.666502     -6.858924      2.392022
  H      -5.748534     -7.660918      3.676580
  H      -4.781655     -6.312232      1.104386
  H      -4.507741     -8.013745      1.580979
  H      -1.782067     -4.303885      0.622130
  H      -3.471961     -4.770334      0.369936
  H      -1.343297     -6.058357      2.159036
  H      -2.206484     -6.827703      0.799525
  C      -2.893865     -2.406265      2.050566
  C      -3.214214     -1.951383      0.599567
  C      -2.903633     -0.506572      0.358919
  S      -1.685774      0.025371     -0.629414
  C      -3.703236      0.502059      1.053372
  O      -4.567097      0.233590      1.848405
  C      -1.520141     -1.951796      2.518578
  C      -0.351110     -2.200556      1.793393
  C       0.870592     -1.731161      2.258489
  C       0.958260     -0.998511      3.453592
  C      -0.209148     -0.759207      4.158493
  F      -0.153292     -0.050941      5.324330
  C      -1.438434     -1.215639      3.716826
  C      -6.853505     -4.958923      4.128392
  C      -7.704108     -4.420121      2.936277
  C      -6.965169     -3.440452      2.075372
  S      -6.432539     -3.794782      0.549174
  C      -6.656415     -2.116852      2.645186
  O      -6.889927     -1.820724      3.814853
  C      -7.682871     -5.872662      5.012363
  C      -7.704648     -5.626012      6.377525
  C      -8.469666     -6.410683      7.236665
  C      -9.222532     -7.460832      6.749608
  C      -9.193181     -7.688880      5.392880
  F      -9.930083     -8.710785      4.891363
  C      -8.452943     -6.917363      4.512598
  C      -1.709538     -5.021110      6.084234
  C      -2.145651     -5.715148      7.399104
  C      -3.629722     -5.689361      7.609495
  S      -4.609239     -6.891849      7.028572
  C      -4.155784     -4.479921      8.279696
  O      -5.354181     -4.202769      8.490997
  C      -0.193719     -5.040563      5.884455
  C       0.340941     -4.284382      4.846517
  C       1.707949     -4.321821      4.592091
  C       2.578887     -5.120110      5.364007
  C       2.031524     -5.857537      6.389974
  F       2.855934     -6.641465      7.156608
  C       0.670503     -5.837885      6.665619
  H      -3.624761     -1.909859      2.697410
  H      -4.289899     -2.142120      0.434853
  H      -2.653202     -2.532626     -0.130615
  H      -3.446030      1.549609      0.806890
  H      -0.391565     -2.728957      0.839376
  H       1.769556     -1.926147      1.683854
  H       1.902622     -0.620428      3.831251
  H      -2.331387     -0.986582      4.296021
  H      -6.572976     -4.095248      4.733722
  H      -8.101291     -5.228664      2.296997
  H      -8.569267     -3.914852      3.421801
  H      -6.134248     -1.392629      1.953395
  H      -7.099485     -4.825802      6.786259
  H      -8.459087     -6.206672      8.303784
  H      -9.825862     -8.095312      7.399408
  H      -8.513735     -7.145810      3.449005
  H      -2.020467     -3.970918      6.142050
  H      -1.808796     -6.756363      7.395369
  H      -1.630099     -5.185097      8.215519
  H      -3.367140     -3.771787      8.606341
  H      -0.323357     -3.664576      4.228956
  H       2.103375     -3.722572      3.784275
  H       3.652485     -5.166632      5.182821
  H       0.314249     -6.448339      7.483743
  N      -4.204489     -3.301368      4.813896
  H      -4.520367     -2.511189      5.316852
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354323244037
  N      -3.079312     -3.887833      2.246731
  C      -2.663511     -4.736847      1.128442
  C      -2.299483     -6.121093      1.627735
  N      -3.320517     -6.568806      2.595105
  C      -4.579061     -6.988095      1.939622
  C      -5.715352     -6.836241      2.931484
  N      -5.568879     -5.565260      3.649407
  Mo     -3.806137     -4.706641      3.883744
  N      -2.385789     -5.615884      4.909128
  C      -1.857032     -6.923132      4.512741
  C      -2.818262     -7.583901      3.550616
  H      -1.735640     -7.569454      5.397092
  H      -0.854612     -6.801936      4.065932
  H      -3.680334     -7.961116      4.114871
  H      -2.347805     -8.427761      3.018276
  H      -6.664668     -6.854789      2.371171
  H      -5.752930     -7.670957      3.652503
  H      -4.761339     -6.313300      1.091821
  H      -4.497318     -8.020770      1.559931
  H      -1.783778     -4.318351      0.622361
  H      -3.472506     -4.781287      0.376491
  H      -1.337595     -6.074142      2.152456
  H      -2.204210     -6.837521      0.793664
  C      -2.903549     -2.418984      2.063563
  C      -3.226350     -1.959012      0.610722
  C      -2.926850     -0.509440      0.373458
  S      -1.712402      0.026790     -0.626090
  C      -3.728080      0.498556      1.084334
  O      -4.587293      0.231384      1.896606
  C      -1.530141     -1.949453      2.527597
  C      -0.349621     -2.172002      1.795584
  C       0.882752     -1.685890      2.259189
  C       0.966406     -0.968668      3.458007
  C      -0.213369     -0.756090      4.168688
  F      -0.159502     -0.062061      5.334829
  C      -1.453021     -1.227138      3.728997
  C      -6.844711     -4.963988      4.115178
  C      -7.685166     -4.425760      2.924481
  C      -6.933532     -3.459040      2.066703
  S      -6.375042     -3.812704      0.529028
  C      -6.633935     -2.150671      2.643939
  O      -6.878164     -1.870262      3.781539
  C      -7.688088     -5.868229      5.002226
  C      -7.697882     -5.601296      6.388883
  C      -8.472862     -6.363609      7.247550
  C      -9.256759     -7.419374      6.754455
  C      -9.239391     -7.669808      5.373013
  F     -10.002571     -8.684825      4.867051
  C      -8.486904     -6.918325      4.495592
  C      -1.709788     -5.041331      6.086173
  C      -2.140110     -5.727374      7.413087
  C      -3.615373     -5.691493      7.623487
  S      -4.593684     -6.894548      7.053131
  C      -4.135586     -4.471843      8.282473
  O      -5.323333     -4.192071      8.492451
  C      -0.193664     -5.063910      5.878056
  C       0.352298     -4.300850      4.820897
  C       1.722960     -4.317505      4.555164
  C       2.586075     -5.093247      5.341958
  C       2.027994     -5.844601      6.388322
  F       2.841168     -6.607418      7.168476
  C       0.662490     -5.850690      6.672313
  H      -3.642814     -1.941482      2.715371
  H      -4.308240     -2.163081      0.446007
  H      -2.652957     -2.532904     -0.128136
  H      -3.470497      1.547254      0.820397
  H      -0.386119     -2.691164      0.839569
  H       1.793487     -1.859632      1.677856
  H       1.916999     -0.580754      3.833273
  H      -2.355519     -1.020245      4.313814
  H      -6.565867     -4.094845      4.721315
  H      -8.081204     -5.239855      2.312501
  H      -8.537469     -3.905164      3.390585
  H      -6.115286     -1.440511      1.975162
  H      -7.078776     -4.803977      6.798154
  H      -8.458389     -6.149671      8.317576
  H      -9.871033     -8.034128      7.409866
  H      -8.551858     -7.145697      3.433621
  H      -2.022853     -3.988408      6.141996
  H      -1.803444     -6.767833      7.415682
  H      -1.621984     -5.192706      8.226880
  H      -3.337504     -3.757859      8.606431
  H      -0.305447     -3.691959      4.195356
  H       2.127652     -3.712830      3.730234
  H       3.660271     -5.116582      5.152131
  H       0.294681     -6.463738      7.503663
  N      -4.241181     -3.302537      4.838001
  H      -4.573626     -2.441833      5.395925
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.353348696732
  N      -3.073229     -3.876380      2.252533
  C      -2.653956     -4.726837      1.136645
  C      -2.293267     -6.112087      1.641465
  N      -3.321451     -6.556328      2.608327
  C      -4.575996     -6.972680      1.951377
  C      -5.710304     -6.816237      2.938656
  N      -5.559316     -5.547244      3.649127
  Mo     -3.804121     -4.689802      3.890022
  N      -2.384057     -5.609666      4.919221
  C      -1.863016     -6.919517      4.521633
  C      -2.828786     -7.575845      3.558365
  H      -1.748340     -7.571561      5.404981
  H      -0.857744     -6.805677      4.077363
  H      -3.696562     -7.949901      4.122533
  H      -2.363548     -8.423606      3.023378
  H      -6.653774     -6.832307      2.378468
  H      -5.753636     -7.650008      3.660678
  H      -4.754556     -6.296657      1.100832
  H      -4.497621     -8.008991      1.571566
  H      -1.769455     -4.306264      0.629832
  H      -3.463115     -4.772737      0.380370
  H      -1.328746     -6.065244      2.168667
  H      -2.198501     -6.830966      0.808342
  C      -2.892284     -2.412013      2.061769
  C      -3.220420     -1.976846      0.614335
  C      -2.938343     -0.526926      0.348099
  S      -1.783277     -0.029772     -0.662136
  C      -3.738482      0.525954      1.041830
  O      -4.636384      0.290880      1.902953
  C      -1.529825     -1.942549      2.522381
  C      -0.343817     -2.182869      1.804774
  C       0.882947     -1.692776      2.270140
  C       0.953166     -0.953047      3.447829
  C      -0.231568     -0.726785      4.142025
  F      -0.191665     -0.010493      5.293627
  C      -1.465206     -1.205345      3.701770
  C      -6.838437     -4.949649      4.106133
  C      -7.674576     -4.411396      2.915438
  C      -6.944271     -3.436977      2.059783
  S      -6.394458     -3.797211      0.540353
  C      -6.666377     -2.098655      2.630679
  O      -6.938638     -1.792216      3.828681
  C      -7.671414     -5.860642      4.997500
  C      -7.690469     -5.591413      6.384276
  C      -8.464321     -6.371215      7.252673
  C      -9.231671     -7.447969      6.756474
  C      -9.203119     -7.699728      5.376939
  F      -9.947906     -8.737973      4.869274
  C      -8.453626     -6.928916      4.489791
  C      -1.705084     -5.041160      6.097994
  C      -2.150660     -5.748190      7.420044
  C      -3.631949     -5.707402      7.619540
  S      -4.632292     -6.896914      7.039676
  C      -4.151968     -4.508854      8.297009
  O      -5.306805     -4.252040      8.495843
  C      -0.190094     -5.066562      5.897783
  C       0.360603     -4.310580      4.846820
  C       1.729359     -4.348178      4.572523
  C       2.579477     -5.134020      5.335876
  C       2.016311     -5.863942      6.375109
  F       2.822844     -6.645006      7.134308
  C       0.655102     -5.847535      6.670246
  H      -3.629464     -1.925954      2.703007
  H      -4.290532     -2.180098      0.466219
  H      -2.649630     -2.572278     -0.112565
  H      -3.473438      1.574945      0.738750
  H      -0.367529     -2.722029      0.856278
  H       1.801905     -1.883474      1.700165
  H       1.899828     -0.556575      3.826445
  H      -2.366044     -0.984936      4.273908
  H      -6.574065     -4.081943      4.713151
  H      -8.047554     -5.237170      2.309485
  H      -8.524489     -3.902767      3.364120
  H      -6.162772     -1.389305      1.956264
  H      -7.081191     -4.772419      6.795641
  H      -8.457433     -6.148026      8.326369
  H      -9.839469     -8.073531      7.407204
  H      -8.511672     -7.165317      3.425529
  H      -2.010693     -3.988516      6.164101
  H      -1.813665     -6.798747      7.411513
  H      -1.633165     -5.223852      8.244340
  H      -3.334260     -3.792812      8.627088
  H      -0.293447     -3.702183      4.237383
  H       2.136136     -3.753886      3.751348
  H       3.651765     -5.186808      5.143127
  H       0.288803     -6.456374      7.499806
  N      -4.209295     -3.280349      4.837942
  H      -4.525566     -2.456155      5.354509
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.355623871113
  N      -3.071168     -3.877945      2.243488
  C      -2.649902     -4.730337      1.127889
  C      -2.296849     -6.115779      1.634521
  N      -3.327614     -6.557650      2.599955
  C      -4.584539     -6.974313      1.944855
  C      -5.717154     -6.819283      2.934312
  N      -5.567557     -5.547891      3.647844
  Mo     -3.810862     -4.690910      3.878170
  N      -2.390947     -5.604407      4.909009
  C      -1.868062     -6.912881      4.516988
  C      -2.832181     -7.573295      3.556328
  H      -1.750026     -7.557156      5.401244
  H      -0.864932     -6.796486      4.071558
  H      -3.698019     -7.948262      4.121156
  H      -2.363507     -8.419758      3.025184
  H      -6.662463     -6.837613      2.374714
  H      -5.756545     -7.654005      3.656497
  H      -4.764824     -6.300507      1.096367
  H      -4.507102     -8.009277      1.567362
  H      -1.763511     -4.314071      0.626278
  H      -3.454786     -4.773117      0.369328
  H      -1.335411     -6.071489      2.164924
  H      -2.201301     -6.835614      0.803538
  C      -2.885814     -2.411204      2.053918
  C      -3.199026     -1.958564      0.596334
  C      -2.896163     -0.509203      0.358041
  S      -1.627722      0.014974     -0.653628
  C      -3.715259      0.508733      1.070164
  O      -4.604166      0.239375      1.904370
  C      -1.518035     -1.947573      2.526118
  C      -0.350045     -2.188562      1.807754
  C       0.866243     -1.708472      2.268455
  C       0.949446     -0.976070      3.449456
  C      -0.215650     -0.746804      4.147680
  F      -0.161503     -0.037147      5.298728
  C      -1.441628     -1.212508      3.712263
  C      -6.847370     -4.948228      4.112559
  C      -7.697658     -4.412559      2.920449
  C      -6.961908     -3.436079      2.046582
  S      -6.422930     -3.795802      0.514409
  C      -6.669810     -2.112946      2.610643
  O      -6.909224     -1.803303      3.801552
  C      -7.680127     -5.866126      5.008391
  C      -7.681558     -5.632676      6.380379
  C      -8.452250     -6.424263      7.258340
  C      -9.233598     -7.466747      6.784106
  C      -9.224050     -7.682438      5.419105
  F      -9.988193     -8.694737      4.931109
  C      -8.475640     -6.905725      4.519008
  C      -1.707424     -5.029139      6.082950
  C      -2.143926     -5.726810      7.399807
  C      -3.627851     -5.707686      7.611687
  S      -4.614227     -6.918798      7.039634
  C      -4.153950     -4.504302      8.291865
  O      -5.351198     -4.243146      8.516740
  C      -0.193923     -5.048957      5.884130
  C       0.346104     -4.297469      4.844596
  C       1.713918     -4.329613      4.586082
  C       2.575917     -5.112844      5.357296
  C       2.023169     -5.840639      6.384521
  F       2.839025     -6.608997      7.150443
  C       0.662866     -5.829857      6.663778
  H      -3.627148     -1.920998      2.698131
  H      -4.281798     -2.157201      0.423359
  H      -2.621970     -2.540861     -0.136178
  H      -3.456339      1.558836      0.807615
  H      -0.387214     -2.718530      0.862238
  H       1.765381     -1.896576      1.697813
  H       1.890358     -0.588234      3.824497
  H      -2.335938     -0.987690      4.287591
  H      -6.568357     -4.080758      4.717035
  H      -8.093815     -5.238046      2.296047
  H      -8.556297     -3.903460      3.397629
  H      -6.165879     -1.404184      1.915933
  H      -7.057368     -4.838361      6.778018
  H      -8.426500     -6.230135      8.327461
  H      -9.841973     -8.101694      7.445830
  H      -8.550968     -7.122368      3.454103
  H      -2.015125     -3.978893      6.143716
  H      -1.801355     -6.768920      7.396965
  H      -1.628972     -5.193693      8.215654
  H      -3.356909     -3.788344      8.609851
  H      -0.313660     -3.683771      4.227952
  H       2.113347     -3.734057      3.773857
  H       3.648178     -5.154628      5.174290
  H       0.303991     -6.434858      7.485372
  N      -4.216072     -3.293194      4.824263
  H      -4.532824     -2.478463      5.335298
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.353047264544
  N      -3.075526     -3.884057      2.249616
  C      -2.657492     -4.736323      1.134238
  C      -2.299132     -6.119768      1.637227
  N      -3.323644     -6.563773      2.603390
  C      -4.580705     -6.984105      1.948469
  C      -5.717757     -6.836705      2.940320
  N      -5.573416     -5.565574      3.657086
  Mo     -3.809662     -4.701091      3.889063
  N      -2.389049     -5.613676      4.916234
  C      -1.862915     -6.922114      4.520697
  C      -2.824871     -7.578363      3.558517
  H      -1.745385     -7.569717      5.404297
  H      -0.859095     -6.803344      4.075061
  H      -3.686718     -7.953358      4.121854
  H      -2.356516     -8.422319      3.025559
  H      -6.665631     -6.857989      2.377910
  H      -5.753870     -7.671825      3.662608
  H      -4.764312     -6.310490      1.102136
  H      -4.496428     -8.015600      1.570055
  H      -1.776039     -4.320541      0.632091
  H      -3.462669     -4.780895      0.380876
  H      -1.340434     -6.073519      2.164342
  H      -2.203415     -6.838768      0.805285
  C      -2.898270     -2.414862      2.059450
  C      -3.225794     -1.955544      0.609743
  C      -2.923873     -0.508933      0.366615
  S      -1.750546      0.045555     -0.642988
  C      -3.712749      0.483718      1.080504
  O      -4.536914      0.200223      1.874939
  C      -1.522585     -1.946584      2.518130
  C      -0.344226     -2.178408      1.780438
  C       0.884037     -1.700132      2.242296
  C       0.969434     -0.977983      3.446764
  C      -0.208557     -0.753475      4.162789
  F      -0.154072     -0.054035      5.335602
  C      -1.444206     -1.218113      3.724841
  C      -6.847102     -4.963284      4.125009
  C      -7.698514     -4.418866      2.939945
  C      -6.964021     -3.450404      2.071651
  S      -6.432389     -3.823033      0.531995
  C      -6.651084     -2.129936      2.644264
  O      -6.878450     -1.844565      3.807193
  C      -7.681121     -5.866256      5.006004
  C      -7.689443     -5.622858      6.372984
  C      -8.457087     -6.389208      7.220769
  C      -9.226022     -7.417534      6.724390
  C      -9.208285     -7.643007      5.366662
  F      -9.960301     -8.642227      4.856182
  C      -8.465817     -6.890293      4.498420
  C      -1.710822     -5.036267      6.090456
  C      -2.140275     -5.723221      7.416008
  C      -3.618387     -5.700145      7.626229
  S      -4.581906     -6.911500      7.060702
  C      -4.154938     -4.494961      8.283891
  O      -5.336288     -4.233974      8.492578
  C      -0.194985     -5.056889      5.882399
  C       0.343181     -4.299045      4.824985
  C       1.710618     -4.320842      4.564495
  C       2.579398     -5.095897      5.351394
  C       2.028802     -5.840260      6.396145
  F       2.849105     -6.602117      7.177035
  C       0.666935     -5.841140      6.676922
  H      -3.631338     -1.933628      2.712104
  H      -4.302784     -2.151965      0.453376
  H      -2.668616     -2.530822     -0.122863
  H      -3.481071      1.537334      0.828161
  H      -0.382596     -2.700531      0.819217
  H       1.790981     -1.881990      1.658259
  H       1.919016     -0.595077      3.821936
  H      -2.344352     -1.003282      4.313113
  H      -6.562671     -4.097583      4.731638
  H      -8.098090     -5.231951      2.326385
  H      -8.555703     -3.894825      3.421453
  H      -6.138873     -1.410390      1.957788
  H      -7.075926     -4.833514      6.790642
  H      -8.439542     -6.184307      8.289662
  H      -9.834098     -8.035817      7.368467
  H      -8.534219     -7.112252      3.434813
  H      -2.025625     -3.985724      6.144906
  H      -1.797241     -6.759360      7.419792
  H      -1.628641     -5.185860      8.228082
  H      -3.375639     -3.776024      8.604301
  H      -0.320501     -3.689738      4.196680
  H       2.109354     -3.720777      3.741748
  H       3.653179     -5.124121      5.166271
  H       0.306675     -6.450753      7.508711
  N      -4.232813     -3.313013      4.817865
  H      -4.566294     -2.487849      5.338400
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.358055050512
  N      -3.075224     -3.882711      2.252932
  C      -2.654306     -4.732958      1.137911
  C      -2.297910     -6.119396      1.643062
  N      -3.328327     -6.563021      2.608793
  C      -4.585337     -6.977796      1.947887
  C      -5.722532     -6.817996      2.933123
  N      -5.569923     -5.549824      3.645391
  Mo     -3.809514     -4.696991      3.886735
  N      -2.390702     -5.616045      4.918542
  C      -1.869863     -6.927020      4.524502
  C      -2.835387     -7.584596      3.560938
  H      -1.755945     -7.576380      5.407813
  H      -0.864013     -6.814740      4.083460
  H      -3.703149     -7.957728      4.124141
  H      -2.370172     -8.432732      3.027913
  H      -6.667316     -6.833056      2.371492
  H      -5.770215     -7.650816      3.653478
  H      -4.761053     -6.302492      1.099361
  H      -4.508360     -8.011159      1.568184
  H      -1.766564     -4.314164      0.634950
  H      -3.460769     -4.774421      0.377839
  H      -1.333622     -6.076276      2.169557
  H      -2.204700     -6.837854      0.810473
  C      -2.900337     -2.415256      2.063624
  C      -3.228508     -1.974887      0.608274
  C      -2.945019     -0.524876      0.352759
  S      -1.748263     -0.022544     -0.665427
  C      -3.729745      0.517310      1.061620
  O      -4.591997      0.280752      1.918172
  C      -1.529728     -1.945218      2.523176
  C      -0.346734     -2.180598      1.795293
  C       0.882389     -1.688879      2.249991
  C       0.962871     -0.955760      3.432711
  C      -0.217632     -0.736541      4.139408
  F      -0.167047     -0.029783      5.294678
  C      -1.454301     -1.212675      3.707800
  C      -6.847124     -4.947602      4.108391
  C      -7.686728     -4.409630      2.926103
  C      -6.934433     -3.436343      2.077871
  S      -6.371154     -3.781286      0.556672
  C      -6.646935     -2.116437      2.657024
  O      -6.912191     -1.834543      3.810439
  C      -7.677995     -5.856854      4.995128
  C      -7.676137     -5.596645      6.384582
  C      -8.438495     -6.374451      7.241135
  C      -9.215285     -7.443986      6.737183
  C      -9.207164     -7.688044      5.354430
  F      -9.962005     -8.719120      4.838157
  C      -8.470411     -6.917144      4.480252
  C      -1.712682     -5.041849      6.096774
  C      -2.146265     -5.744158      7.422458
  C      -3.627987     -5.709501      7.620942
  S      -4.612458     -6.914611      7.045852
  C      -4.157616     -4.503356      8.305254
  O      -5.341842     -4.242970      8.525116
  C      -0.194974     -5.057140      5.893596
  C       0.352204     -4.298848      4.837802
  C       1.721189     -4.327181      4.567701
  C       2.580644     -5.108106      5.344051
  C       2.022176     -5.842861      6.389997
  F       2.834147     -6.618740      7.162331
  C       0.658282     -5.834119      6.680061
  H      -3.640816     -1.931489      2.710115
  H      -4.308738     -2.183570      0.451958
  H      -2.651708     -2.563602     -0.126879
  H      -3.461633      1.559910      0.770691
  H      -0.379339     -2.712915      0.846738
  H       1.793691     -1.870699      1.671242
  H       1.910808     -0.560627      3.803228
  H      -2.349541     -0.999468      4.287419
  H      -6.582790     -4.083287      4.713069
  H      -8.067606     -5.233267      2.308638
  H      -8.547782     -3.896390      3.388143
  H      -6.123938     -1.395690      1.992207
  H      -7.058406     -4.788295      6.800260
  H      -8.416732     -6.161500      8.314768
  H      -9.816774     -8.071557      7.385470
  H      -8.541657     -7.144222      3.416377
  H      -2.028208     -3.990208      6.162543
  H      -1.802991     -6.791022      7.420527
  H      -1.630702     -5.211574      8.244207
  H      -3.338961     -3.778296      8.621661
  H      -0.304207     -3.694172      4.220775
  H       2.125574     -3.732626      3.743751
  H       3.654179     -5.150974      5.151555
  H       0.292418     -6.442249      7.512385
  N      -4.220717     -3.301461      4.832943
  H      -4.542852     -2.480135      5.342022
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354013493313
  N      -3.060430     -3.881128      2.243487
  C      -2.636048     -4.736015      1.129415
  C      -2.284436     -6.120601      1.639916
  N      -3.316706     -6.557948      2.604479
  C      -4.569663     -6.975150      1.944816
  C      -5.706279     -6.819768      2.929939
  N      -5.555481     -5.548435      3.643375
  Mo     -3.799327     -4.691496      3.878276
  N      -2.383928     -5.603146      4.914113
  C      -1.862558     -6.913395      4.527403
  C      -2.825526     -7.572584      3.563714
  H      -1.751374     -7.557684      5.414463
  H      -0.856523     -6.801630      4.085171
  H      -3.693177     -7.944116      4.127880
  H      -2.358831     -8.420695      3.034173
  H      -6.650626     -6.835852      2.367657
  H      -5.750672     -7.654095      3.652011
  H      -4.744519     -6.300207      1.095043
  H      -4.490990     -8.010010      1.567519
  H      -1.749290     -4.321846      0.629461
  H      -3.437538     -4.782587      0.369220
  H      -1.324220     -6.074384      2.171676
  H      -2.188353     -6.843614      0.811516
  C      -2.879049     -2.415445      2.053566
  C      -3.202949     -1.961655      0.609011
  C      -2.910244     -0.512250      0.363365
  S      -1.726816      0.026583     -0.650042
  C      -3.699344      0.499533      1.068951
  O      -4.583464      0.226467      1.916941
  C      -1.514608     -1.947629      2.519082
  C      -0.339819     -2.178877      1.799832
  C       0.880649     -1.682107      2.270882
  C       0.954092     -0.942719      3.459952
  C      -0.219061     -0.725638      4.157829
  F      -0.175075     -0.008352      5.316793
  C      -1.447085     -1.209616      3.712308
  C      -6.836141     -4.954786      4.104401
  C      -7.688088     -4.411916      2.909853
  C      -6.965173     -3.441847      2.047033
  S      -6.435697     -3.821374      0.520843
  C      -6.671231     -2.107598      2.611159
  O      -6.908920     -1.794005      3.805968
  C      -7.682161     -5.876642      5.003544
  C      -7.679897     -5.658965      6.383254
  C      -8.471319     -6.450633      7.268036
  C      -9.279005     -7.476935      6.792934
  C      -9.271535     -7.678375      5.418311
  F     -10.059830     -8.667132      4.929777
  C      -8.500765     -6.902379      4.510761
  C      -1.704190     -5.021702      6.083628
  C      -2.143285     -5.708981      7.405898
  C      -3.619798     -5.690057      7.612559
  S      -4.597489     -6.903873      7.058431
  C      -4.153857     -4.496998      8.276063
  O      -5.322247     -4.264387      8.488432
  C      -0.193698     -5.048680      5.880771
  C       0.345555     -4.313147      4.827437
  C       1.714044     -4.360970      4.557634
  C       2.576632     -5.143611      5.331470
  C       2.023948     -5.853062      6.373921
  F       2.840252     -6.619032      7.142201
  C       0.663014     -5.826019      6.663803
  H      -3.614040     -1.931251      2.699596
  H      -4.273590     -2.160975      0.454749
  H      -2.638382     -2.540137     -0.120318
  H      -3.444406      1.553312      0.787706
  H      -0.369193     -2.711702      0.846868
  H       1.789862     -1.862099      1.699604
  H       1.895652     -0.540600      3.840823
  H      -2.351247     -0.993366      4.288939
  H      -6.553176     -4.084961      4.716607
  H      -8.078185     -5.221187      2.298423
  H      -8.534140     -3.907259      3.373258
  H      -6.173962     -1.402384      1.919981
  H      -7.041094     -4.880099      6.782982
  H      -8.444001     -6.269181      8.339094
  H      -9.904421     -8.107379      7.458987
  H      -8.578202     -7.101547      3.443913
  H      -2.009983     -3.971075      6.137136
  H      -1.801407     -6.747638      7.413197
  H      -1.632070     -5.168117      8.214630
  H      -3.374040     -3.768229      8.590417
  H      -0.315098     -3.702509      4.207393
  H       2.113337     -3.778514      3.733296
  H       3.649218     -5.200162      5.141175
  H       0.305884     -6.418502      7.496493
  N      -4.221768     -3.277110      4.834669
  H      -4.551027     -2.430168      5.364733
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.357384888120
  N      -3.056418     -3.883791      2.254949
  C      -2.634139     -4.736529      1.142086
  C      -2.290607     -6.124170      1.644437
  N      -3.325491     -6.563897      2.601820
  C      -4.581660     -6.971106      1.939439
  C      -5.718613     -6.820773      2.927616
  N      -5.569371     -5.552265      3.651983
  Mo     -3.806331     -4.697592      3.890393
  N      -2.395386     -5.622791      4.919824
  C      -1.878489     -6.934714      4.524077
  C      -2.839861     -7.583796      3.555673
  H      -1.771297     -7.584711      5.408393
  H      -0.871653     -6.822875      4.083774
  H      -3.708033     -7.954845      4.114715
  H      -2.374614     -8.430612      3.022901
  H      -6.662987     -6.833918      2.361033
  H      -5.759958     -7.662044      3.647643
  H      -4.759191     -6.288532      1.093860
  H      -4.504642     -8.006413      1.553935
  H      -1.744911     -4.322521      0.649705
  H      -3.434364     -4.773732      0.381026
  H      -1.333663     -6.087231      2.180154
  H      -2.194856     -6.841934      0.809808
  C      -2.881143     -2.416737      2.056581
  C      -3.202114     -1.980510      0.597481
  C      -2.908607     -0.533711      0.340752
  S      -1.713493     -0.010660     -0.689751
  C      -3.740924      0.494949      1.070544
  O      -4.592151      0.237041      1.909641
  C      -1.514630     -1.943622      2.515442
  C      -0.349083     -2.177012      1.785310
  C       0.868548     -1.697109      2.240492
  C       0.954955     -0.971373      3.428946
  C      -0.210059     -0.743195      4.137660
  F      -0.154968     -0.036471      5.296157
  C      -1.437229     -1.209201      3.707526
  C      -6.840143     -4.945981      4.126379
  C      -7.689575     -4.397389      2.938518
  C      -6.965605     -3.409972      2.051771
  S      -6.433751     -3.767063      0.506801
  C      -6.672175     -2.094041      2.628145
  O      -6.892438     -1.797332      3.832375
  C      -7.668413     -5.853431      5.009670
  C      -7.671596     -5.619016      6.385955
  C      -8.438484     -6.395432      7.246121
  C      -9.207609     -7.424950      6.746470
  C      -9.192903     -7.644534      5.379436
  F      -9.942596     -8.648541      4.866099
  C      -8.452006     -6.879984      4.498944
  C      -1.712596     -5.051886      6.096397
  C      -2.143966     -5.751282      7.416330
  C      -3.627519     -5.736364      7.630837
  S      -4.601717     -6.947738      7.059507
  C      -4.164487     -4.541415      8.304327
  O      -5.346526     -4.288089      8.517011
  C      -0.198718     -5.066672      5.890555
  C       0.336445     -4.308155      4.840702
  C       1.702792     -4.317544      4.582766
  C       2.567810     -5.077724      5.362850
  C       2.020293     -5.822844      6.398086
  F       2.838706     -6.565540      7.172432
  C       0.662326     -5.839700      6.677446
  H      -3.621449     -1.928418      2.700337
  H      -4.283727     -2.183274      0.431192
  H      -2.629280     -2.569632     -0.129911
  H      -3.524347      1.545561      0.803585
  H      -0.388815     -2.702421      0.833667
  H       1.767638     -1.880599      1.660951
  H       1.897939     -0.585766      3.799653
  H      -2.331382     -0.986787      4.292109
  H      -6.554086     -4.080396      4.737566
  H      -8.085377     -5.228209      2.310491
  H      -8.544076     -3.887956      3.427399
  H      -6.187357     -1.387562      1.937452
  H      -7.059180     -4.828355      6.805182
  H      -8.417619     -6.193837      8.321812
  H      -9.811694     -8.047958      7.391878
  H      -8.522185     -7.101621      3.428955
  H      -2.027002     -4.002504      6.159662
  H      -1.795935     -6.790084      7.413265
  H      -1.632867     -5.216657      8.232864
  H      -3.384798     -3.825415      8.623685
  H      -0.328395     -3.702317      4.216706
  H       2.099556     -3.712506      3.764632
  H       3.638681     -5.093716      5.181475
  H       0.306823     -6.449960      7.505850
  N      -4.220410     -3.302184      4.820961
  H      -4.558399     -2.490444      5.322296
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.355672714417
  N      -3.081788     -3.876257      2.254211
  C      -2.659701     -4.729629      1.141158
  C      -2.303004     -6.113289      1.650427
  N      -3.334216     -6.552388      2.616466
  C      -4.589374     -6.968598      1.955915
  C      -5.728797     -6.811201      2.941894
  N      -5.579479     -5.543472      3.654210
  Mo     -3.817921     -4.685829      3.889816
  N      -2.400393     -5.599485      4.923906
  C      -1.878793     -6.910493      4.536803
  C      -2.842001     -7.569013      3.574245
  H      -1.767290     -7.554454      5.421497
  H      -0.872539     -6.799826      4.096580
  H      -3.709799     -7.939691      4.137324
  H      -2.375819     -8.417982      3.044859
  H      -6.673149     -6.827291      2.381931
  H      -5.774826     -7.642654      3.660975
  H      -4.763992     -6.295086      1.109647
  H      -4.508962     -7.998418      1.577639
  H      -1.771695     -4.314890      0.638351
  H      -3.463487     -4.773347      0.381651
  H      -1.341632     -6.068000      2.177922
  H      -2.207434     -6.834089      0.821707
  C      -2.904750     -2.408408      2.057450
  C      -3.237148     -1.952763      0.604296
  C      -2.932486     -0.505456      0.355759
  S      -1.755687      0.023062     -0.678810
  C      -3.687700      0.507548      1.081708
  O      -4.521365      0.242779      1.926563
  C      -1.524675     -1.943509      2.511512
  C      -0.337985     -2.179782      1.773681
  C       0.900761     -1.708943      2.225731
  C       0.990644     -0.994186      3.415590
  C      -0.195040     -0.766874      4.130531
  F      -0.134871     -0.075576      5.291077
  C      -1.440643     -1.223482      3.702080
  C      -6.859674     -4.948230      4.117355
  C      -7.704529     -4.408301      2.935676
  C      -6.954892     -3.438946      2.094650
  S      -6.388593     -3.791135      0.570387
  C      -6.657265     -2.115009      2.667995
  O      -6.910898     -1.834064      3.810908
  C      -7.680858     -5.872713      4.998270
  C      -7.664632     -5.636259      6.373717
  C      -8.413100     -6.434749      7.218997
  C      -9.191598     -7.500238      6.715238
  C      -9.199830     -7.716358      5.348088
  F      -9.957896     -8.744591      4.831842
  C      -8.475725     -6.927772      4.484213
  C      -1.718999     -5.020838      6.095708
  C      -2.152759     -5.712264      7.422983
  C      -3.635537     -5.686639      7.623960
  S      -4.609474     -6.903947      7.054675
  C      -4.168067     -4.469242      8.293010
  O      -5.365895     -4.201290      8.512837
  C      -0.201385     -5.044480      5.892279
  C       0.347614     -4.299036      4.831749
  C       1.716875     -4.335770      4.565509
  C       2.576162     -5.115433      5.351309
  C       2.015655     -5.842082      6.401936
  F       2.827901     -6.623695      7.183340
  C       0.650885     -5.822947      6.687103
  H      -3.637816     -1.925245      2.709286
  H      -4.320302     -2.149501      0.455085
  H      -2.676418     -2.535235     -0.136593
  H      -3.415856      1.555928      0.795071
  H      -0.376522     -2.700915      0.819342
  H       1.813684     -1.895526      1.640477
  H       1.947314     -0.616518      3.785140
  H      -2.336167     -1.007836      4.287698
  H      -6.594609     -4.089631      4.721181
  H      -8.085076     -5.217725      2.321325
  H      -8.568590     -3.895636      3.393141
  H      -6.123951     -1.380482      1.987805
  H      -7.045393     -4.828386      6.791438
  H      -8.378552     -6.240638      8.285730
  H      -9.784172     -8.144839      7.358742
  H      -8.557107     -7.139151      3.425723
  H      -2.030977     -3.969486      6.154182
  H      -1.806227     -6.755003      7.428480
  H      -1.640634     -5.172531      8.240489
  H      -3.354905     -3.740900      8.608056
  H      -0.306400     -3.698351      4.207952
  H       2.122770     -3.750809      3.738645
  H       3.650694     -5.164098      5.161127
  H       0.282270     -6.425257      7.522451
  N      -4.233817     -3.292528      4.819964
  H      -4.569314     -2.476732      5.323696
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.357048986772
  N      -3.044065     -3.898567      2.252304
  C      -2.612396     -4.747070      1.137823
  C      -2.274897     -6.138280      1.645420
  N      -3.317423     -6.575848      2.601153
  C      -4.572180     -6.983974      1.931756
  C      -5.712334     -6.828616      2.911783
  N      -5.555874     -5.562333      3.631702
  Mo     -3.796153     -4.716376      3.879888
  N      -2.388524     -5.635714      4.920104
  C      -1.872457     -6.948848      4.532651
  C      -2.836757     -7.600094      3.561716
  H      -1.769373     -7.596754      5.419395
  H      -0.864089     -6.840492      4.096694
  H      -3.711112     -7.968988      4.120242
  H      -2.371607     -8.450663      3.033014
  H      -6.655602     -6.836744      2.343646
  H      -5.763573     -7.664340      3.630401
  H      -4.740310     -6.301477      1.085824
  H      -4.498027     -8.017558      1.548868
  H      -1.714920     -4.331741      0.648599
  H      -3.409822     -4.784490      0.366726
  H      -1.316604     -6.102088      2.185759
  H      -2.178957     -6.856811      0.812698
  C      -2.883733     -2.431013      2.064511
  C      -3.214747     -1.997092      0.614012
  C      -2.943488     -0.546850      0.354725
  S      -1.784829     -0.040001     -0.676091
  C      -3.739203      0.496237      1.060194
  O      -4.588367      0.263488      1.911516
  C      -1.521187     -1.942142      2.534759
  C      -0.343264     -2.147844      1.813277
  C       0.872298     -1.621855      2.286410
  C       0.939259     -0.879849      3.480257
  C      -0.233851     -0.696133      4.180813
  F      -0.196529      0.020237      5.344575
  C      -1.455568     -1.208629      3.731885
  C      -6.833577     -4.960895      4.093605
  C      -7.677338     -4.415813      2.917550
  C      -6.928832     -3.442959      2.065436
  S      -6.380562     -3.802488      0.554637
  C      -6.635807     -2.127167      2.643800
  O      -6.887286     -1.848170      3.806036
  C      -7.678085     -5.867584      4.986087
  C      -7.668197     -5.622847      6.383980
  C      -8.463785     -6.371554      7.262418
  C      -9.287894     -7.385725      6.772407
  C      -9.283727     -7.620872      5.377089
  F     -10.086273     -8.593171      4.874227
  C      -8.509031     -6.885854      4.478394
  C      -1.704946     -5.051490      6.091070
  C      -2.129095     -5.742749      7.419069
  C      -3.607677     -5.726823      7.625820
  S      -4.580991     -6.954585      7.074422
  C      -4.148055     -4.519957      8.286538
  O      -5.325845     -4.279699      8.505986
  C      -0.190703     -5.065525      5.873543
  C       0.336742     -4.317127      4.809568
  C       1.707109     -4.342629      4.530958
  C       2.586660     -5.114939      5.308243
  C       2.046083     -5.835342      6.362472
  F       2.878987     -6.591517      7.135937
  C       0.681350     -5.828617      6.660067
  H      -3.633434     -1.951638      2.710786
  H      -4.288112     -2.206897      0.460043
  H      -2.639742     -2.587732     -0.114172
  H      -3.501238      1.540122      0.752028
  H      -0.369249     -2.675932      0.857552
  H       1.778945     -1.775285      1.713086
  H       1.873794     -0.453056      3.862978
  H      -2.351137     -1.018472      4.308879
  H      -6.554948     -4.100275      4.702617
  H      -8.071818     -5.237927      2.287338
  H      -8.544040     -3.901810      3.405526
  H      -6.130532     -1.417525      1.982888
  H      -7.022982     -4.848888      6.796150
  H      -8.436734     -6.167924      8.344120
  H      -9.921369     -7.980758      7.441637
  H      -8.587888     -7.097465      3.406412
  H      -2.021186     -3.998994      6.147908
  H      -1.777446     -6.784249      7.426915
  H      -1.618479     -5.195177      8.231478
  H      -3.348227     -3.776788      8.594422
  H      -0.333314     -3.717308      4.191643
  H       2.097607     -3.754938      3.701508
  H       3.661886     -5.153410      5.110202
  H       0.331759     -6.424602      7.499334
  N      -4.226903     -3.317024      4.839512
  H      -4.553800     -2.474674      5.356509
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.355591084579
  N      -3.054487     -3.880615      2.258272
  C      -2.630913     -4.735825      1.147577
  C      -2.288710     -6.123383      1.653507
  N      -3.324985     -6.558276      2.611479
  C      -4.578863     -6.965477      1.948153
  C      -5.716305     -6.811073      2.934310
  N      -5.566240     -5.542363      3.655196
  Mo     -3.804431     -4.688472      3.891980
  N      -2.396084     -5.613552      4.926930
  C      -1.882276     -6.927876      4.535743
  C      -2.843496     -7.576759      3.566787
  H      -1.779555     -7.577386      5.421456
  H      -0.873353     -6.821067      4.097505
  H      -3.713226     -7.944490      4.125440
  H      -2.380338     -8.426072      3.036064
  H      -6.659629     -6.823426      2.369152
  H      -5.760461     -7.650749      3.654452
  H      -4.753621     -6.284250      1.101779
  H      -4.501892     -8.000580      1.563979
  H      -1.740057     -4.324900      0.656212
  H      -3.428400     -4.773845      0.384453
  H      -1.331334     -6.085949      2.188246
  H      -2.193912     -6.843895      0.821171
  C      -2.879455     -2.415048      2.057516
  C      -3.209483     -1.972083      0.607843
  C      -2.905305     -0.527062      0.347999
  S      -1.713554      0.000668     -0.701763
  C      -3.690446      0.490559      1.081643
  O      -4.546084      0.218075      1.951081
  C      -1.514141     -1.948150      2.503466
  C      -0.349931     -2.188753      1.765959
  C       0.869482     -1.710331      2.212890
  C       0.957147     -0.976964      3.398759
  C      -0.206991     -0.744013      4.114859
  F      -0.149339     -0.030458      5.270322
  C      -1.435513     -1.210944      3.693989
  C      -6.840174     -4.940542      4.125585
  C      -7.688080     -4.386825      2.929501
  C      -6.968535     -3.403320      2.056024
  S      -6.421569     -3.766556      0.509862
  C      -6.683573     -2.074435      2.631133
  O      -6.913788     -1.770289      3.850381
  C      -7.670228     -5.862752      5.012087
  C      -7.666499     -5.651261      6.386669
  C      -8.436710     -6.449876      7.245256
  C      -9.217096     -7.477894      6.744931
  C      -9.210351     -7.672570      5.380477
  F      -9.971917     -8.677322      4.867162
  C      -8.465641     -6.885456      4.501017
  C      -1.713148     -5.038804      6.098067
  C      -2.149960     -5.736910      7.419467
  C      -3.631165     -5.724252      7.627234
  S      -4.600955     -6.934133      7.061473
  C      -4.173818     -4.538340      8.296290
  O      -5.346003     -4.302614      8.506444
  C      -0.201095     -5.057401      5.892976
  C       0.337223     -4.305035      4.840592
  C       1.702429     -4.322446      4.580628
  C       2.561468     -5.084746      5.359410
  C       2.010338     -5.817227      6.396730
  F       2.822774     -6.560977      7.169608
  C       0.654396     -5.825575      6.678997
  H      -3.607004     -1.927415      2.702877
  H      -4.286975     -2.165203      0.457297
  H      -2.653995     -2.560077     -0.120846
  H      -3.446209      1.541930      0.804611
  H      -0.392074     -2.719001      0.814500
  H       1.769919     -1.899456      1.627099
  H       1.900513     -0.589867      3.762355
  H      -2.332679     -0.984309      4.284921
  H      -6.556143     -4.069034      4.743042
  H      -8.073875     -5.201747      2.312006
  H      -8.528783     -3.886823      3.392986
  H      -6.195575     -1.361194      1.935507
  H      -7.045481     -4.868196      6.804944
  H      -8.408719     -6.270612      8.316037
  H      -9.821930     -8.117511      7.386205
  H      -8.540286     -7.089164      3.432647
  H      -2.024487     -3.990011      6.160047
  H      -1.800907     -6.774140      7.419729
  H      -1.643870     -5.200506      8.235131
  H      -3.403418     -3.816622      8.611004
  H      -0.324864     -3.699087      4.215851
  H       2.101841     -3.722786      3.759288
  H       3.630962     -5.110712      5.177339
  H       0.297674     -6.430036      7.510293
  N      -4.221575     -3.283262      4.825371
  H      -4.563830     -2.456855      5.323021
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.359413819030
  N      -3.062539     -3.872373      2.254580
  C      -2.633597     -4.727590      1.144732
  C      -2.290804     -6.113703      1.655703
  N      -3.329483     -6.548159      2.615505
  C      -4.582493     -6.960765      1.949727
  C      -5.723691     -6.805524      2.934199
  N      -5.572871     -5.537518      3.651285
  Mo     -3.810246     -4.684320      3.887033
  N      -2.399911     -5.599794      4.927356
  C      -1.883585     -6.913619      4.542483
  C      -2.845691     -7.566104      3.575442
  H      -1.779969     -7.558190      5.429132
  H      -0.875003     -6.807506      4.105787
  H      -3.716674     -7.933689      4.134484
  H      -2.381468     -8.416234      3.047250
  H      -6.668054     -6.817841      2.371175
  H      -5.771672     -7.642142      3.652468
  H      -4.752548     -6.283121      1.103015
  H      -4.502673     -7.992188      1.569555
  H      -1.740292     -4.317593      0.651188
  H      -3.428936     -4.769367      0.378088
  H      -1.333035     -6.074695      2.189599
  H      -2.196191     -6.835633      0.827221
  C      -2.892263     -2.404823      2.053520
  C      -3.210069     -1.966332      0.585359
  C      -2.918128     -0.519849      0.326764
  S      -1.750342     -0.000051     -0.710080
  C      -3.723129      0.512941      1.051374
  O      -4.566917      0.262668      1.897535
  C      -1.516837     -1.931278      2.522382
  C      -0.333816     -2.154069      1.790721
  C       0.896806     -1.684017      2.253135
  C       0.983168     -0.987305      3.448345
  C      -0.198457     -0.772630      4.158173
  F      -0.139713     -0.099846      5.322998
  C      -1.439288     -1.224068      3.720265
  C      -6.852771     -4.944575      4.118324
  C      -7.714099     -4.404700      2.938248
  C      -6.974748     -3.431071      2.065165
  S      -6.435532     -3.807464      0.540885
  C      -6.676654     -2.098960      2.630550
  O      -6.915171     -1.803163      3.812552
  C      -7.672166     -5.871596      5.002860
  C      -7.646470     -5.657121      6.374646
  C      -8.402644     -6.457341      7.229013
  C      -9.195834     -7.495114      6.732543
  C      -9.212368     -7.689424      5.369519
  F      -9.989698     -8.689441      4.861955
  C      -8.480310     -6.901194      4.495264
  C      -1.712623     -5.017479      6.093419
  C      -2.141916     -5.702048      7.422172
  C      -3.622617     -5.693737      7.628997
  S      -4.584842     -6.926049      7.077438
  C      -4.166058     -4.488813      8.285466
  O      -5.352045     -4.250634      8.511107
  C      -0.199451     -5.046039      5.885859
  C       0.342385     -4.317887      4.823747
  C       1.710124     -4.365703      4.558501
  C       2.572508     -5.138989      5.345219
  C       2.018648     -5.849061      6.396470
  F       2.834511     -6.624024      7.178250
  C       0.657195     -5.820347      6.682337
  H      -3.640762     -1.919452      2.698826
  H      -4.297724     -2.166990      0.417412
  H      -2.631265     -2.560018     -0.144508
  H      -3.496512      1.560778      0.764246
  H      -0.370197     -2.662790      0.832578
  H       1.808872     -1.858686      1.671213
  H       1.936268     -0.612991      3.825460
  H      -2.339956     -1.020362      4.304342
  H      -6.579703     -4.082835      4.725932
  H      -8.116297     -5.228068      2.318541
  H      -8.576052     -3.892317      3.425205
  H      -6.169393     -1.376462      1.937443
  H      -7.016280     -4.866396      6.790806
  H      -8.359613     -6.275918      8.297596
  H      -9.794353     -8.136465      7.378800
  H      -8.572451     -7.097982      3.433622
  H      -2.021024     -3.966249      6.148585
  H      -1.787743     -6.738221      7.433859
  H      -1.635339     -5.153421      8.232363
  H      -3.378745     -3.748585      8.584820
  H      -0.316212     -3.718958      4.196002
  H       2.111620     -3.794480      3.729060
  H       3.645589     -5.196657      5.156571
  H       0.296017     -6.413814      7.520679
  N      -4.246163     -3.288339      4.827840
  H      -4.579153     -2.460059      5.330371
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354417373509
  N      -3.056422     -3.903803      2.256601
  C      -2.631633     -4.753384      1.142396
  C      -2.287832     -6.142812      1.647694
  N      -3.325930     -6.580268      2.607506
  C      -4.581177     -6.988123      1.938872
  C      -5.723164     -6.831078      2.917952
  N      -5.569180     -5.566156      3.640172
  Mo     -3.805384     -4.717471      3.889815
  N      -2.394844     -5.637422      4.924407
  C      -1.878433     -6.952572      4.534497
  C      -2.842108     -7.603869      3.565479
  H      -1.774543     -7.600980      5.420359
  H      -0.869767     -6.845362      4.097082
  H      -3.713615     -7.972658      4.125221
  H      -2.378269     -8.454047      3.034740
  H      -6.664333     -6.838410      2.348687
  H      -5.777239     -7.667438      3.634162
  H      -4.750292     -6.306236      1.095139
  H      -4.504917     -8.019728      1.553840
  H      -1.736362     -4.339454      0.650083
  H      -3.431141     -4.789119      0.375767
  H      -1.327876     -6.106336      2.181821
  H      -2.193344     -6.860758      0.814060
  C      -2.889028     -2.435645      2.068566
  C      -3.232180     -1.983651      0.629685
  C      -2.942383     -0.532762      0.383020
  S      -1.777404      0.001063     -0.665742
  C      -3.688452      0.476406      1.108916
  O      -4.517202      0.211112      1.967194
  C      -1.521445     -1.953149      2.514339
  C      -0.352810     -2.158546      1.769969
  C       0.870319     -1.643939      2.224593
  C       0.953892     -0.911139      3.426142
  C      -0.213380     -0.722048      4.149362
  F      -0.166899     -0.008023      5.323234
  C      -1.440459     -1.225543      3.716763
  C      -6.844692     -4.961202      4.101514
  C      -7.671037     -4.404441      2.921682
  C      -6.928904     -3.438760      2.084960
  S      -6.355151     -3.783901      0.558406
  C      -6.642858     -2.135603      2.672804
  O      -6.888917     -1.864829      3.815540
  C      -7.686488     -5.869414      4.981735
  C      -7.672852     -5.627382      6.384935
  C      -8.458284     -6.379825      7.250060
  C      -9.274711     -7.395893      6.745128
  C      -9.274799     -7.627557      5.345900
  F     -10.069719     -8.603565      4.828742
  C      -8.511889     -6.887184      4.461771
  C      -1.709843     -5.052669      6.094934
  C      -2.134997     -5.745881      7.424947
  C      -3.618542     -5.734797      7.629702
  S      -4.584381     -6.964469      7.070636
  C      -4.163137     -4.523240      8.296959
  O      -5.361117     -4.271328      8.525328
  C      -0.191082     -5.057736      5.881370
  C       0.340911     -4.302968      4.812404
  C       1.711135     -4.306550      4.539630
  C       2.587849     -5.057418      5.327142
  C       2.043903     -5.792677      6.384740
  F       2.871849     -6.529361      7.168170
  C       0.678836     -5.811295      6.677149
  H      -3.618278     -1.958642      2.722205
  H      -4.304735     -2.186783      0.491063
  H      -2.677002     -2.560424     -0.109834
  H      -3.419541      1.524687      0.812975
  H      -0.391582     -2.680656      0.809899
  H       1.768913     -1.797730      1.633632
  H       1.893962     -0.493358      3.795442
  H      -2.327005     -1.030982      4.310216
  H      -6.575295     -4.103190      4.714391
  H      -8.050454     -5.205875      2.310732
  H      -8.517396     -3.884933      3.376197
  H      -6.132406     -1.421416      2.015242
  H      -7.032489     -4.847893      6.805906
  H      -8.429655     -6.177578      8.335828
  H      -9.900351     -7.996904      7.404261
  H      -8.590511     -7.097813      3.387147
  H      -2.028852     -4.001303      6.152398
  H      -1.776765     -6.786067      7.433393
  H      -1.628645     -5.197529      8.240770
  H      -3.357872     -3.781380      8.599906
  H      -0.327854     -3.715034      4.188462
  H       2.104306     -3.709809      3.706903
  H       3.662707     -5.073400      5.133818
  H       0.325316     -6.411697      7.519041
  N      -4.212149     -3.323640      4.817671
  H      -4.541838     -2.501393      5.309317
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.360382924772
  N      -3.049431     -3.886789      2.257947
  C      -2.623125     -4.742774      1.147933
  C      -2.286822     -6.132026      1.657804
  N      -3.329519     -6.562859      2.613661
  C      -4.584572     -6.966251      1.943317
  C      -5.725636     -6.806861      2.922758
  N      -5.569777     -5.540482      3.645956
  Mo     -3.804407     -4.693534      3.889181
  N      -2.401618     -5.619530      4.930450
  C      -1.891859     -6.937062      4.546812
  C      -2.853987     -7.584735      3.574810
  H      -1.796090     -7.583614      5.434076
  H      -0.880772     -6.836659      4.114674
  H      -3.729107     -7.948818      4.131477
  H      -2.391721     -8.437674      3.048054
  H      -6.668499     -6.813359      2.354796
  H      -5.778607     -7.645394      3.639729
  H      -4.751434     -6.283256      1.098505
  H      -4.511050     -7.999079      1.558555
  H      -1.726825     -4.334998      0.657774
  H      -3.418588     -4.779745      0.380186
  H      -1.329539     -6.097272      2.195385
  H      -2.192252     -6.853000      0.827250
  C      -2.878319     -2.421500      2.060261
  C      -3.215973     -1.978312      0.616813
  C      -2.919542     -0.532630      0.351621
  S      -1.758053     -0.014757     -0.707009
  C      -3.688567      0.496142      1.079074
  O      -4.525839      0.243903      1.951111
  C      -1.513146     -1.947914      2.504086
  C      -0.347740     -2.172680      1.762758
  C       0.874967     -1.677839      2.213836
  C       0.961096     -0.943542      3.408429
  C      -0.203770     -0.731185      4.128289
  F      -0.149955     -0.016540      5.292619
  C      -1.432693     -1.215843      3.701693
  C      -6.845768     -4.941972      4.118266
  C      -7.699386     -4.388463      2.940439
  C      -6.956998     -3.410985      2.076479
  S      -6.413411     -3.774563      0.557034
  C      -6.656376     -2.090699      2.645969
  O      -6.891389     -1.810105      3.826615
  C      -7.677149     -5.863569      4.999359
  C      -7.651896     -5.656387      6.384896
  C      -8.414249     -6.455322      7.236312
  C      -9.213602     -7.484061      6.727519
  C      -9.228368     -7.676021      5.348850
  F     -10.003752     -8.680381      4.824518
  C      -8.490374     -6.886787      4.478136
  C      -1.715427     -5.036905      6.098946
  C      -2.147416     -5.722588      7.427885
  C      -3.627481     -5.707943      7.632498
  S      -4.593253     -6.932179      7.078617
  C      -4.174390     -4.506913      8.295149
  O      -5.353711     -4.268810      8.514710
  C      -0.201028     -5.061720      5.890121
  C       0.335967     -4.316988      4.825125
  C       1.704676     -4.339148      4.558452
  C       2.571483     -5.102085      5.346324
  C       2.021380     -5.824961      6.398408
  F       2.840050     -6.565878      7.181153
  C       0.659843     -5.824851      6.685611
  H      -3.606652     -1.936849      2.707866
  H      -4.289040     -2.172026      0.475853
  H      -2.665233     -2.568002     -0.112043
  H      -3.441886      1.543026      0.778175
  H      -0.388247     -2.699926      0.806217
  H       1.774509     -1.850869      1.625153
  H       1.903798     -0.542300      3.774475
  H      -2.325033     -1.004425      4.294162
  H      -6.567031     -4.082567      4.733376
  H      -8.104514     -5.206144      2.312882
  H      -8.558687     -3.873617      3.433335
  H      -6.152036     -1.369004      1.959525
  H      -7.018239     -4.878163      6.807375
  H      -8.371085     -6.284757      8.308656
  H      -9.814521     -8.127624      7.368233
  H      -8.576726     -7.082680      3.408003
  H      -2.023082     -3.983880      6.153621
  H      -1.794396     -6.761583      7.438659
  H      -1.641103     -5.174712      8.241515
  H      -3.388583     -3.767639      8.599405
  H      -0.328313     -3.714621      4.197216
  H       2.102862     -3.746082      3.727818
  H       3.644231     -5.132180      5.158739
  H       0.303128     -6.418035      7.525361
  N      -4.226166     -3.294797      4.826589
  H      -4.562785     -2.455826      5.333442
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.355060799574
  N      -3.065216     -3.876243      2.260968
  C      -2.629306     -4.726668      1.152362
  C      -2.280865     -6.110980      1.661632
  N      -3.319665     -6.550227      2.618866
  C      -4.571234     -6.961396      1.952863
  C      -5.712076     -6.809167      2.938119
  N      -5.564648     -5.543253      3.657380
  Mo     -3.808101     -4.687920      3.893281
  N      -2.392157     -5.598489      4.927743
  C      -1.873180     -6.910403      4.541263
  C      -2.833576     -7.567114      3.575033
  H      -1.768210     -7.555737      5.428688
  H      -0.864624     -6.800554      4.103440
  H      -3.701983     -7.939659      4.133978
  H      -2.366655     -8.413873      3.044811
  H      -6.653329     -6.821648      2.372572
  H      -5.761397     -7.645506      3.656711
  H      -4.744426     -6.281414      1.105551
  H      -4.491061     -7.994748      1.568965
  H      -1.736787     -4.307801      0.663557
  H      -3.423346     -4.769630      0.382670
  H      -1.323880     -6.067983      2.199238
  H      -2.180558     -6.831804      0.831447
  C      -2.902547     -2.407113      2.060199
  C      -3.227385     -1.982911      0.585498
  C      -2.948984     -0.537698      0.314550
  S      -1.778465     -0.036851     -0.732678
  C      -3.756861      0.506945      1.035949
  O      -4.590895      0.267977      1.890541
  C      -1.521071     -1.926876      2.528116
  C      -0.340400     -2.143394      1.790939
  C       0.895116     -1.678676      2.249403
  C       0.988993     -0.995674      3.444689
  C      -0.188594     -0.786222      4.159076
  F      -0.117861     -0.131388      5.322844
  C      -1.434471     -1.229915      3.725713
  C      -6.843864     -4.950732      4.123507
  C      -7.679356     -4.397734      2.925089
  C      -6.948444     -3.419535      2.079200
  S      -6.347433     -3.767715      0.535539
  C      -6.687566     -2.090885      2.672731
  O      -6.946271     -1.785692      3.860593
  C      -7.676801     -5.877954      5.002760
  C      -7.671937     -5.670329      6.381913
  C      -8.453336     -6.461135      7.239892
  C      -9.249886     -7.477132      6.737371
  C      -9.242226     -7.667651      5.367127
  F     -10.021722     -8.639916      4.855325
  C      -8.484038     -6.892589      4.487816
  C      -1.705671     -5.016052      6.091538
  C      -2.131170     -5.705348      7.421223
  C      -3.614771     -5.705618      7.623942
  S      -4.573787     -6.938710      7.066569
  C      -4.164274     -4.507391      8.274043
  O      -5.347443     -4.277834      8.480466
  C      -0.193120     -5.038439      5.878557
  C       0.345857     -4.317389      4.814796
  C       1.711781     -4.364669      4.550391
  C       2.574365     -5.132215      5.338073
  C       2.023555     -5.833070      6.389516
  F       2.841618     -6.606950      7.172426
  C       0.663957     -5.803729      6.674855
  H      -3.656162     -1.923052      2.711493
  H      -4.320009     -2.192640      0.412435
  H      -2.636582     -2.583940     -0.146087
  H      -3.531550      1.549587      0.747223
  H      -0.382779     -2.642076      0.831026
  H       1.805387     -1.849632      1.662376
  H       1.947215     -0.627891      3.820187
  H      -2.331654     -1.029326      4.313953
  H      -6.571781     -4.083932      4.742442
  H      -8.051018     -5.200477      2.307071
  H      -8.514285     -3.903694      3.360334
  H      -6.185507     -1.381187      2.009916
  H      -7.042779     -4.889114      6.804094
  H      -8.428270     -6.279768      8.318831
  H      -9.869576     -8.105476      7.385755
  H      -8.559965     -7.083404      3.421421
  H      -2.020229     -3.967752      6.148174
  H      -1.773411     -6.740567      7.434866
  H      -1.626136     -5.155084      8.229519
  H      -3.388613     -3.767929      8.580087
  H      -0.312465     -3.727669      4.185817
  H       2.111366     -3.800855      3.720796
  H       3.646536     -5.191442      5.150225
  H       0.303989     -6.392651      7.514200
  N      -4.239339     -3.279031      4.835608
  H      -4.590319     -2.464606      5.322668
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.360438754196
  N      -3.055986     -3.879566      2.253846
  C      -2.623172     -4.733145      1.144284
  C      -2.281974     -6.120483      1.652357
  N      -3.323539     -6.558639      2.606867
  C      -4.574028     -6.967658      1.936890
  C      -5.718252     -6.816933      2.918845
  N      -5.570253     -5.552369      3.643376
  Mo     -3.809436     -4.694582      3.884077
  N      -2.403504     -5.614200      4.923136
  C      -1.886412     -6.927919      4.536400
  C      -2.843327     -7.578398      3.564042
  H      -1.787525     -7.575228      5.422135
  H      -0.875687     -6.820824      4.103805
  H      -3.715255     -7.947964      4.118731
  H      -2.376945     -8.426495      3.034699
  H      -6.660034     -6.825747      2.351532
  H      -5.768997     -7.657092      3.633771
  H      -4.742629     -6.285644      1.093632
  H      -4.493183     -7.997121      1.551057
  H      -1.727858     -4.321148      0.657308
  H      -3.415237     -4.772362      0.375012
  H      -1.326963     -6.082631      2.190571
  H      -2.183099     -6.839975      0.821180
  C      -2.884632     -2.411247      2.057646
  C      -3.210560     -1.961580      0.597830
  C      -2.913796     -0.513910      0.347759
  S      -1.750340      0.027581     -0.695691
  C      -3.686081      0.495754      1.080159
  O      -4.536179      0.219628      1.930359
  C      -1.508760     -1.934547      2.517989
  C      -0.334500     -2.149829      1.776819
  C       0.892584     -1.666418      2.231458
  C       0.983284     -0.959515      3.428268
  C      -0.188903     -0.753597      4.147294
  F      -0.128505     -0.066471      5.314607
  C      -1.425202     -1.221571      3.717547
  C      -6.849266     -4.960140      4.114572
  C      -7.710442     -4.418727      2.939325
  C      -6.987674     -3.444365      2.066500
  S      -6.469267     -3.820423      0.538659
  C      -6.682041     -2.116619      2.627669
  O      -6.899697     -1.814575      3.810168
  C      -7.672008     -5.878919      5.001872
  C      -7.650677     -5.652729      6.384620
  C      -8.419304     -6.428700      7.252056
  C      -9.220109     -7.451315      6.758575
  C      -9.229069     -7.661261      5.383250
  F     -10.013702     -8.640571      4.879381
  C      -8.483797     -6.899476      4.495781
  C      -1.719532     -5.036765      6.094314
  C      -2.148023     -5.726720      7.421246
  C      -3.629906     -5.718473      7.628551
  S      -4.592995     -6.944216      7.070506
  C      -4.172092     -4.514013      8.288251
  O      -5.361251     -4.267344      8.507561
  C      -0.205803     -5.055035      5.885535
  C       0.334061     -4.313171      4.824986
  C       1.701800     -4.336457      4.561697
  C       2.565249     -5.095662      5.348820
  C       2.013412     -5.822775      6.396671
  F       2.830925     -6.585488      7.178471
  C       0.652216     -5.821338      6.680969
  H      -3.626018     -1.931353      2.710214
  H      -4.298908     -2.164153      0.435798
  H      -2.639066     -2.545946     -0.140028
  H      -3.431618      1.547171      0.801222
  H      -0.376741     -2.658183      0.816568
  H       1.794781     -1.832008      1.641766
  H       1.932253     -0.570152      3.799480
  H      -2.317763     -1.017930      4.308839
  H      -6.573897     -4.098080      4.722054
  H      -8.106592     -5.238607      2.321279
  H      -8.570261     -3.907652      3.428813
  H      -6.186585     -1.396991      1.924568
  H      -7.019202     -4.864007      6.799724
  H      -8.382508     -6.231673      8.331731
  H      -9.831027     -8.068762      7.415547
  H      -8.572055     -7.103687      3.428387
  H      -2.032200     -3.986889      6.152762
  H      -1.792563     -6.762991      7.431169
  H      -1.643293     -5.180854      8.233611
  H      -3.384267     -3.780915      8.591396
  H      -0.325585     -3.721558      4.197984
  H       2.101704     -3.753954      3.734885
  H       3.638103     -5.130511      5.162261
  H       0.292550     -6.425142      7.517963
  N      -4.230489     -3.295213      4.819476
  H      -4.574499     -2.476869      5.318593
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354782022499
  N      -3.051986     -3.888713      2.265820
  C      -2.627447     -4.747560      1.157158
  C      -2.292971     -6.136648      1.670948
  N      -3.337117     -6.559152      2.628336
  C      -4.596805     -6.955827      1.955839
  C      -5.736936     -6.787393      2.931132
  N      -5.572028     -5.521393      3.655788
  Mo     -3.802386     -4.687530      3.902278
  N      -2.398445     -5.619160      4.944684
  C      -1.895892     -6.941435      4.563944
  C      -2.865493     -7.585402      3.592892
  H      -1.802909     -7.587323      5.452488
  H      -0.885008     -6.849334      4.131199
  H      -3.743463     -7.944073      4.152572
  H      -2.408449     -8.442740      3.066443
  H      -6.679235     -6.787245      2.359543
  H      -5.798267     -7.623897      3.647574
  H      -4.759664     -6.272904      1.109956
  H      -4.530655     -7.990350      1.572165
  H      -1.729304     -4.341891      0.666441
  H      -3.424152     -4.783996      0.388475
  H      -1.333618     -6.102628      2.208279
  H      -2.200910     -6.860404      0.842940
  C      -2.878166     -2.426963      2.059369
  C      -3.227544     -2.003142      0.629233
  C      -2.941714     -0.558891      0.341071
  S      -1.794948     -0.081825     -0.746728
  C      -3.717638      0.506577      1.069239
  O      -4.523900      0.296351      1.956981
  C      -1.519869     -1.961031      2.484581
  C      -0.361720     -2.189904      1.738656
  C       0.863613     -1.692579      2.188962
  C       0.951253     -0.950101      3.389873
  C      -0.208855     -0.735366      4.113662
  F      -0.157032     -0.012840      5.284619
  C      -1.437389     -1.224055      3.685775
  C      -6.846317     -4.917537      4.122606
  C      -7.674552     -4.350190      2.939642
  C      -6.917776     -3.365549      2.103710
  S      -6.330029     -3.697208      0.574300
  C      -6.636583     -2.062952      2.701488
  O      -6.890541     -1.808426      3.863806
  C      -7.679999     -5.854140      4.992013
  C      -7.652495     -5.670912      6.377999
  C      -8.407075     -6.498546      7.206643
  C      -9.204613     -7.539754      6.677104
  C      -9.226992     -7.705129      5.298747
  F     -10.001582     -8.731939      4.752397
  C      -8.495297     -6.884839      4.450457
  C      -1.709523     -5.031152      6.111336
  C      -2.144299     -5.709838      7.443372
  C      -3.624204     -5.692798      7.642051
  S      -4.590019     -6.922734      7.095194
  C      -4.177799     -4.482450      8.287980
  O      -5.355912     -4.245407      8.493478
  C      -0.193681     -5.058961      5.900496
  C       0.336721     -4.324631      4.824833
  C       1.707186     -4.356036      4.550982
  C       2.583475     -5.118076      5.342927
  C       2.038507     -5.824667      6.405288
  F       2.863328     -6.549766      7.189996
  C       0.675099     -5.815638      6.698943
  H      -3.592226     -1.935076      2.700665
  H      -4.286853     -2.196035      0.505864
  H      -2.690391     -2.603921     -0.089249
  H      -3.491436      1.546511      0.744102
  H      -0.403857     -2.719728      0.779607
  H       1.762237     -1.867695      1.597307
  H       1.893271     -0.547725      3.753303
  H      -2.329023     -1.010135      4.282005
  H      -6.571823     -4.059264      4.746780
  H      -8.060137     -5.158947      2.311167
  H      -8.530345     -3.835588      3.405542
  H      -6.132323     -1.346718      2.053462
  H      -7.022126     -4.896721      6.812360
  H      -8.361312     -6.356432      8.268757
  H      -9.798043     -8.209818      7.301377
  H      -8.580242     -7.062972      3.381420
  H      -2.015138     -3.975144      6.161653
  H      -1.791549     -6.750848      7.460734
  H      -1.637720     -5.154632      8.255936
  H      -3.391294     -3.732737      8.593682
  H      -0.335908     -3.721878      4.192989
  H       2.100428     -3.768198      3.710924
  H       3.657900     -5.154547      5.151026
  H       0.323769     -6.395320      7.544447
  N      -4.211287     -3.288612      4.831508
  H      -4.552176     -2.441809      5.348324
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.361398479513
  N      -3.052821     -3.887141      2.260534
  C      -2.619179     -4.741244      1.153010
  C      -2.283202     -6.129292      1.664795
  N      -3.328759     -6.560784      2.618328
  C      -4.582910     -6.962955      1.946232
  C      -5.724894     -6.805600      2.926101
  N      -5.570511     -5.541366      3.650474
  Mo     -3.806858     -4.694070      3.891557
  N      -2.402857     -5.616181      4.932436
  C      -1.892228     -6.933286      4.550808
  C      -2.853845     -7.582510      3.579490
  H      -1.797351     -7.578746      5.439013
  H      -0.880530     -6.832810      4.119782
  H      -3.728882     -7.947926      4.135407
  H      -2.390452     -8.434873      3.053033
  H      -6.666402     -6.810866      2.357072
  H      -5.780047     -7.644730      3.641653
  H      -4.749291     -6.278638      1.101860
  H      -4.508960     -7.995328      1.559393
  H      -1.720321     -4.330378      0.667412
  H      -3.410924     -4.779136      0.380007
  H      -1.327402     -6.093163      2.205623
  H      -2.185173     -6.850697      0.835176
  C      -2.885252     -2.419942      2.061705
  C      -3.221887     -1.982911      0.609770
  C      -2.929790     -0.537993      0.340263
  S      -1.774058     -0.027490     -0.723997
  C      -3.695924      0.496629      1.069504
  O      -4.524227      0.251481      1.943547
  C      -1.512576     -1.941652      2.509504
  C      -0.344336     -2.151345      1.763327
  C       0.884114     -1.661777      2.216139
  C       0.976146     -0.952885      3.417354
  C      -0.190829     -0.754363      4.141498
  F      -0.128636     -0.068024      5.312215
  C      -1.426413     -1.229620      3.712812
  C      -6.847324     -4.944630      4.121644
  C      -7.695001     -4.391314      2.938461
  C      -6.956649     -3.411119      2.080534
  S      -6.395039     -3.764261      0.552015
  C      -6.666600     -2.089740      2.657220
  O      -6.904443     -1.806151      3.834330
  C      -7.678112     -5.870080      5.000208
  C      -7.655988     -5.668098      6.385749
  C      -8.424208     -6.463375      7.236691
  C      -9.226073     -7.481981      6.725789
  C      -9.236592     -7.669538      5.347396
  F     -10.015755     -8.663854      4.821465
  C      -8.492379     -6.885752      4.476608
  C      -1.714597     -5.031106      6.097689
  C      -2.140472     -5.716385      7.429588
  C      -3.622764     -5.711325      7.633462
  S      -4.582732     -6.946150      7.083111
  C      -4.175463     -4.507767      8.286716
  O      -5.359270     -4.275148      8.503518
  C      -0.199957     -5.053900      5.883696
  C       0.335395     -4.320842      4.811704
  C       1.703543     -4.348779      4.543706
  C       2.572102     -5.106127      5.336911
  C       2.023875     -5.816376      6.395928
  F       2.844258     -6.553201      7.184260
  C       0.662465     -5.809369      6.684514
  H      -3.620346     -1.936076      2.712899
  H      -4.300238     -2.181440      0.462984
  H      -2.663036     -2.576077     -0.120510
  H      -3.450076      1.540963      0.768481
  H      -0.388239     -2.660697      0.800626
  H       1.785324     -1.822976      1.622686
  H       1.924993     -0.559624      3.786078
  H      -2.318098     -1.031921      4.308365
  H      -6.571361     -4.084391      4.738364
  H      -8.087946     -5.205053      2.311576
  H      -8.547589     -3.884153      3.413247
  H      -6.158986     -1.365613      1.971895
  H      -7.021905     -4.893606      6.811512
  H      -8.384515     -6.293542      8.312409
  H      -9.833127     -8.119961      7.367151
  H      -8.576554     -7.077412      3.405495
  H      -2.025860     -3.979396      6.151765
  H      -1.781312     -6.753763      7.444945
  H      -1.635863     -5.162740      8.240599
  H      -3.391021     -3.761649      8.588628
  H      -0.329370     -3.725669      4.179542
  H       2.100696     -3.765727      3.707794
  H       3.645082     -5.141375      5.147964
  H       0.306374     -6.393784      7.529222
  N      -4.235841     -3.292965      4.829752
  H      -4.585568     -2.467408      5.326451
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.356807116410
  N      -3.052380     -3.862122      2.259151
  C      -2.616294     -4.719729      1.150436
  C      -2.271095     -6.103847      1.659484
  N      -3.314539     -6.544183      2.610245
  C      -4.558128     -6.957802      1.933817
  C      -5.712316     -6.808514      2.906617
  N      -5.568389     -5.544575      3.636247
  Mo     -3.809396     -4.679498      3.889190
  N      -2.401754     -5.599459      4.930676
  C      -1.884181     -6.915299      4.543350
  C      -2.836749     -7.564759      3.566555
  H      -1.787876     -7.562871      5.428982
  H      -0.872670     -6.809813      4.111536
  H      -3.709790     -7.932805      4.118975
  H      -2.370919     -8.411482      3.035274
  H      -6.648891     -6.815606      2.332510
  H      -5.770411     -7.650688      3.617988
  H      -4.718762     -6.278012      1.090267
  H      -4.471885     -7.984836      1.550773
  H      -1.723329     -4.309284      0.663861
  H      -3.405385     -4.763289      0.382870
  H      -1.319566     -6.062778      2.199775
  H      -2.166872     -6.823375      0.829068
  C      -2.877164     -2.396843      2.059544
  C      -3.218948     -1.946941      0.608526
  C      -2.934933     -0.497529      0.354105
  S      -1.791702      0.048069     -0.719917
  C      -3.713640      0.510525      1.103442
  O      -4.542851      0.229375      1.965170
  C      -1.505426     -1.933286      2.500804
  C      -0.338289     -2.190828      1.751959
  C       0.889891     -1.728502      2.186373
  C       0.989505     -0.996996      3.369813
  C      -0.176860     -0.746533      4.095586
  F      -0.107916     -0.033083      5.249370
  C      -1.414021     -1.198666      3.687378
  C      -6.849913     -4.955725      4.105778
  C      -7.710135     -4.405282      2.939759
  C      -6.996208     -3.436034      2.068257
  S      -6.504428     -3.833720      0.541245
  C      -6.688960     -2.111336      2.638080
  O      -6.894383     -1.810218      3.827801
  C      -7.669680     -5.877743      4.989373
  C      -7.627090     -5.662596      6.373581
  C      -8.381060     -6.457692      7.238958
  C      -9.190500     -7.491673      6.743726
  C      -9.223960     -7.682754      5.368891
  F     -10.022488     -8.650208      4.869226
  C      -8.491847     -6.902662      4.483494
  C      -1.723169     -5.029423      6.108635
  C      -2.163573     -5.716810      7.430980
  C      -3.643047     -5.713222      7.631760
  S      -4.593837     -6.943749      7.076557
  C      -4.191211     -4.510404      8.285920
  O      -5.383398     -4.256366      8.488499
  C      -0.211015     -5.049930      5.911173
  C       0.331758     -4.314316      4.858785
  C       1.700184     -4.344656      4.600309
  C       2.561626     -5.106901      5.384814
  C       2.007608     -5.839317      6.423731
  F       2.825873     -6.641760      7.199185
  C       0.645067     -5.827053      6.703749
  H      -3.604148     -1.915011      2.714019
  H      -4.307022     -2.153426      0.459707
  H      -2.656647     -2.531573     -0.134203
  H      -3.489183      1.565156      0.822868
  H      -0.386101     -2.722982      0.801072
  H       1.785320     -1.929359      1.591162
  H       1.938805     -0.620972      3.724652
  H      -2.299998     -0.961586      4.284568
  H      -6.577988     -4.098649      4.717262
  H      -8.106887     -5.218793      2.332928
  H      -8.569716     -3.884196      3.431047
  H      -6.235862     -1.420513      1.972172
  H      -6.990189     -4.866139      6.788790
  H      -8.326465     -6.272505      8.318071
  H      -9.791760     -8.123812      7.401389
  H      -8.596221     -7.092410      3.420710
  H      -2.030115     -3.978396      6.168709
  H      -1.807447     -6.750043      7.443936
  H      -1.667439     -5.170172      8.243396
  H      -3.416358     -3.783221      8.591041
  H      -0.324825     -3.733439      4.233983
  H       2.101419     -3.777827      3.780408
  H       3.635051     -5.156724      5.200884
  H       0.284167     -6.444811      7.534459
  N      -4.215337     -3.271335      4.807328
  H      -4.552960     -2.443880      5.313243
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.361190815486
  N      -3.053136     -3.879404      2.259870
  C      -2.620128     -4.735269      1.151557
  C      -2.281198     -6.123310      1.662234
  N      -3.326031     -6.557918      2.614814
  C      -4.577500     -6.962991      1.940674
  C      -5.724209     -6.806842      2.916714
  N      -5.571710     -5.543964      3.646073
  Mo     -3.808197     -4.690834      3.890978
  N      -2.402745     -5.614260      4.931150
  C      -1.890313     -6.931454      4.547085
  C      -2.850013     -7.580151      3.574048
  H      -1.794117     -7.578057      5.434250
  H      -0.879001     -6.829646      4.114992
  H      -3.724491     -7.946084      4.129131
  H      -2.386175     -8.431016      3.045890
  H      -6.664241     -6.809300      2.344538
  H      -5.782802     -7.648338      3.629243
  H      -4.741104     -6.279888      1.096916
  H      -4.499961     -7.993449      1.554778
  H      -1.723665     -4.325417      0.664694
  H      -3.412157     -4.774423      0.381652
  H      -1.326463     -6.086004      2.203146
  H      -2.181425     -6.843971      0.831977
  C      -2.878607     -2.412768      2.060837
  C      -3.216190     -1.971402      0.608753
  C      -2.920785     -0.525409      0.340155
  S      -1.778701     -0.015117     -0.737872
  C      -3.690608      0.514154      1.079179
  O      -4.511455      0.271259      1.957327
  C      -1.503944     -1.941339      2.504067
  C      -0.339900     -2.163947      1.754827
  C       0.889116     -1.676167      2.199788
  C       0.987646     -0.957346      3.395150
  C      -0.175204     -0.745403      4.122153
  F      -0.108473     -0.044784      5.287634
  C      -1.412128     -1.218793      3.701684
  C      -6.849489     -4.951305      4.118110
  C      -7.700305     -4.398286      2.942262
  C      -6.975722     -3.419673      2.085628
  S      -6.437494     -3.777929      0.554867
  C      -6.680968     -2.097481      2.658559
  O      -6.909620     -1.809709      3.837268
  C      -7.676215     -5.878034      4.998916
  C      -7.643858     -5.675427      6.384129
  C      -8.406401     -6.473014      7.241868
  C      -9.213596     -7.495011      6.737722
  C      -9.235601     -7.679329      5.360671
  F     -10.027619     -8.656510      4.846868
  C      -8.495502     -6.895531      4.482483
  C      -1.719202     -5.034682      6.102983
  C      -2.153029     -5.719750      7.430665
  C      -3.634380     -5.712355      7.629982
  S      -4.591507     -6.943201      7.075767
  C      -4.186120     -4.505655      8.277727
  O      -5.374344     -4.260627      8.478958
  C      -0.205186     -5.056057      5.896940
  C       0.334593     -4.317438      4.833510
  C       1.702837     -4.341774      4.569732
  C       2.566660     -5.098387      5.359402
  C       2.014175     -5.822328      6.409348
  F       2.830941     -6.578654      7.192415
  C       0.652709     -5.820664      6.693777
  H      -3.609048     -1.927502      2.714710
  H      -4.300678     -2.170095      0.460762
  H      -2.657184     -2.566530     -0.126136
  H      -3.457345      1.559934      0.778800
  H      -0.389121     -2.678420      0.796019
  H       1.784262     -1.844479      1.603455
  H       1.936509     -0.562859      3.757447
  H      -2.299479     -1.007603      4.299317
  H      -6.575995     -4.091568      4.734120
  H      -8.086859     -5.208223      2.323801
  H      -8.553727     -3.890088      3.418585
  H      -6.181494     -1.370754      1.963933
  H      -7.007573     -4.893797      6.805939
  H      -8.358730     -6.300766      8.318411
  H      -9.819167     -8.131256      7.386838
  H      -8.590429     -7.082657      3.414553
  H      -2.028262     -3.982734      6.157682
  H      -1.796429     -6.756128      7.446084
  H      -1.652258     -5.168818      8.243905
  H      -3.405163     -3.767349      8.585342
  H      -0.326615     -3.726078      4.204192
  H       2.103107     -3.760314      3.740192
  H       3.639656     -5.133278      5.173350
  H       0.293433     -6.420983      7.532036
  N      -4.222861     -3.287784      4.816832
  H      -4.573917     -2.466048      5.324858
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.354818317229
  N      -3.070320     -3.894522      2.260800
  C      -2.638333     -4.744969      1.152836
  C      -2.288796     -6.126808      1.665424
  N      -3.327376     -6.560133      2.626187
  C      -4.583908     -6.964139      1.959776
  C      -5.724343     -6.801818      2.939370
  N      -5.568791     -5.538634      3.660526
  Mo     -3.808699     -4.697122      3.891924
  N      -2.398506     -5.607536      4.933003
  C      -1.882019     -6.920185      4.555293
  C      -2.843293     -7.575976      3.588875
  H      -1.780910     -7.559733      5.445050
  H      -0.871890     -6.816711      4.122306
  H      -3.715690     -7.944197      4.148370
  H      -2.377133     -8.427522      3.062807
  H      -6.665620     -6.806225      2.373020
  H      -5.783378     -7.638837      3.653771
  H      -4.750931     -6.283750      1.113350
  H      -4.511684     -7.996975      1.575493
  H      -1.746022     -4.328250      0.658764
  H      -3.434211     -4.788398      0.384929
  H      -1.330168     -6.084229      2.200398
  H      -2.190181     -6.849557      0.838954
  C      -2.907649     -2.426169      2.063719
  C      -3.254813     -1.985564      0.625124
  C      -2.950581     -0.543364      0.355906
  S      -1.798591     -0.037990     -0.718921
  C      -3.649120      0.478990      1.086933
  O      -4.463777      0.228074      1.980312
  C      -1.533438     -1.945574      2.504685
  C      -0.362495     -2.141887      1.758656
  C       0.872162     -1.648688      2.214497
  C       0.964909     -0.955873      3.418541
  C      -0.205465     -0.770407      4.141869
  F      -0.138955     -0.105765      5.313195
  C      -1.446881     -1.244241      3.709378
  C      -6.848760     -4.942436      4.131763
  C      -7.688374     -4.399032      2.929614
  C      -6.914189     -3.400576      2.070287
  S      -6.296103     -3.722341      0.540052
  C      -6.658590     -2.089337      2.677051
  O      -6.931961     -1.811051      3.849184
  C      -7.678801     -5.865592      5.006739
  C      -7.670666     -5.659630      6.389031
  C      -8.441412     -6.449599      7.225781
  C      -9.228534     -7.466730      6.704725
  C      -9.223484     -7.664750      5.328292
  F      -9.987680     -8.679031      4.788865
  C      -8.478561     -6.883462      4.471626
  C      -1.708595     -5.018385      6.092752
  C      -2.130947     -5.694731      7.430050
  C      -3.618416     -5.706233      7.628646
  S      -4.570223     -6.966243      7.086117
  C      -4.183617     -4.497939      8.257441
  O      -5.366200     -4.281467      8.459898
  C      -0.192949     -5.043436      5.877161
  C       0.340282     -4.322393      4.797530
  C       1.709693     -4.370665      4.527331
  C       2.583150     -5.139579      5.326095
  C       2.036234     -5.823769      6.392065
  F       2.858328     -6.550053      7.185127
  C       0.673687     -5.796594      6.682558
  H      -3.632845     -1.948485      2.721769
  H      -4.326226     -2.178861      0.491686
  H      -2.711097     -2.575234     -0.108613
  H      -3.355521      1.518835      0.772210
  H      -0.407239     -2.642407      0.794430
  H       1.780852     -1.799530      1.620293
  H       1.919455     -0.564808      3.790939
  H      -2.346252     -1.060452      4.303572
  H      -6.579173     -4.075216      4.746526
  H      -8.081328     -5.239745      2.276843
  H      -8.554399     -3.902556      3.396042
  H      -6.152680     -1.378407      2.037905
  H      -7.046534     -4.888792      6.821470
  H      -8.414256     -6.278394      8.297112
  H      -9.835333     -8.102763      7.333719
  H      -8.548995     -7.084086      3.398994
  H      -2.021557     -3.967740      6.144436
  H      -1.763542     -6.730608      7.459293
  H      -1.625923     -5.126424      8.232630
  H      -3.394257     -3.733721      8.556642
  H      -0.329196     -3.718000      4.161166
  H       2.104586     -3.795272      3.683751
  H       3.657467     -5.190600      5.135643
  H       0.318372     -6.361396      7.530241
  N      -4.268285     -3.301443      4.855291
  H      -4.632135     -2.488190      5.340775
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.361522511212
  N      -3.052637     -3.880039      2.261033
  C      -2.616353     -4.734316      1.154441
  C      -2.280283     -6.121805      1.666902
  N      -3.327015     -6.554593      2.618427
  C      -4.579017     -6.957497      1.943909
  C      -5.723110     -6.802979      2.922617
  N      -5.570686     -5.540121      3.649707
  Mo     -3.808570     -4.688568      3.891859
  N      -2.404913     -5.610316      4.934285
  C      -1.894002     -6.928106      4.553047
  C      -2.853383     -7.576837      3.579004
  H      -1.801643     -7.574352      5.441646
  H      -0.881184     -6.827906      4.123905
  H      -3.728828     -7.942843      4.133039
  H      -2.389321     -8.428210      3.052118
  H      -6.663323     -6.806974      2.351596
  H      -5.779697     -7.644024      3.636438
  H      -4.744386     -6.272068      1.099675
  H      -4.503308     -7.989508      1.555973
  H      -1.717115     -4.322972      0.670878
  H      -3.406169     -4.773421      0.379924
  H      -1.326051     -6.084557      2.209478
  H      -2.179679     -6.843269      0.837312
  C      -2.883876     -2.413198      2.062398
  C      -3.225482     -1.976176      0.610276
  C      -2.930887     -0.533294      0.337238
  S      -1.780354     -0.026971     -0.737674
  C      -3.687053      0.503443      1.073059
  O      -4.512379      0.260509      1.950298
  C      -1.508569     -1.937582      2.503451
  C      -0.343671     -2.153445      1.749047
  C       0.888508     -1.673672      2.192762
  C       0.989032     -0.968323      3.393339
  C      -0.175265     -0.760773      4.125424
  F      -0.104259     -0.077823      5.295576
  C      -1.414720     -1.226869      3.705893
  C      -6.848621     -4.947678      4.123753
  C      -7.702019     -4.390522      2.946277
  C      -6.967272     -3.409732      2.089672
  S      -6.414823     -3.767586      0.563225
  C      -6.674275     -2.087197      2.666533
  O      -6.904908     -1.802389      3.844401
  C      -7.675621     -5.879197      4.999521
  C      -7.647729     -5.684916      6.386741
  C      -8.414541     -6.482929      7.237269
  C      -9.220102     -7.496679      6.724027
  C      -9.235174     -7.678155      5.343035
  F     -10.017521     -8.667748      4.814388
  C      -8.492414     -6.891439      4.473023
  C      -1.718473     -5.025467      6.100862
  C      -2.146871     -5.709159      7.433318
  C      -3.628943     -5.711230      7.633293
  S      -4.578170     -6.952859      7.085970
  C      -4.191276     -4.509925      8.280933
  O      -5.378265     -4.281444      8.491979
  C      -0.203723     -5.049703      5.890138
  C       0.334521     -4.322478      4.816151
  C       1.703189     -4.353654      4.551890
  C       2.569586     -5.109737      5.350914
  C       2.018536     -5.814185      6.411157
  F       2.837038     -6.552357      7.204418
  C       0.656327     -5.802389      6.696239
  H      -3.616664     -1.929154      2.717255
  H      -4.305047     -2.171357      0.466524
  H      -2.671126     -2.572103     -0.121577
  H      -3.435410      1.545930      0.769164
  H      -0.393279     -2.662259      0.785814
  H       1.786813     -1.841243      1.592219
  H       1.941356     -0.583800      3.755291
  H      -2.301474     -1.025073      4.307642
  H      -6.572381     -4.090264      4.743179
  H      -8.096983     -5.199506      2.317560
  H      -8.556714     -3.885004      3.428226
  H      -6.176226     -1.366812      1.983559
  H      -7.011549     -4.913469      6.814821
  H      -8.371229     -6.318286      8.314821
  H      -9.826665     -8.136054      7.365191
  H      -8.579591     -7.076978      3.400941
  H      -2.028574     -3.973023      6.154116
  H      -1.782703     -6.744425      7.453221
  H      -1.648920     -5.151353      8.243788
  H      -3.414544     -3.761307      8.583400
  H      -0.328091     -3.730745      4.179387
  H       2.102872     -3.776770      3.714691
  H       3.643027     -5.148824      5.164826
  H       0.298031     -6.383823      7.542452
  N      -4.235995     -3.287657      4.829551
  H      -4.587364     -2.460471      5.322184
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.359170488835
  N      -3.046275     -3.908816      2.270380
  C      -2.613885     -4.771847      1.168324
  C      -2.285201     -6.158393      1.688431
  N      -3.333171     -6.578924      2.642558
  C      -4.588847     -6.981272      1.973747
  C      -5.733745     -6.811893      2.946015
  N      -5.573660     -5.545788      3.665344
  Mo     -3.806185     -4.702306      3.904250
  N      -2.404956     -5.625935      4.952675
  C      -1.898183     -6.945048      4.578968
  C      -2.862501     -7.595384      3.612054
  H      -1.802659     -7.582915      5.471147
  H      -0.887548     -6.850203      4.144830
  H      -3.739864     -7.952240      4.170572
  H      -2.401577     -8.453058      3.091224
  H      -6.673871     -6.814058      2.374499
  H      -5.796050     -7.647209      3.664557
  H      -4.749356     -6.304656      1.125530
  H      -4.518055     -8.015661      1.597812
  H      -1.714917     -4.367158      0.679333
  H      -3.406975     -4.812391      0.397166
  H      -1.330068     -6.125127      2.230442
  H      -2.189733     -6.884704      0.863092
  C      -2.879497     -2.445083      2.056318
  C      -3.231674     -2.016207      0.602301
  C      -2.932479     -0.572311      0.326366
  S      -1.834178     -0.061378     -0.799738
  C      -3.646277      0.454557      1.113237
  O      -4.405301      0.195757      2.043027
  C      -1.504752     -1.957968      2.491382
  C      -0.349167     -2.146891      1.734802
  C       0.871585     -1.620595      2.174841
  C       0.968637     -0.896535      3.372360
  C      -0.183815     -0.723812      4.107342
  F      -0.123295     -0.010459      5.275012
  C      -1.412527     -1.234535      3.691058
  C      -6.846498     -4.935987      4.126626
  C      -7.660164     -4.355729      2.939213
  C      -6.905817     -3.352233      2.118413
  S      -6.299990     -3.672595      0.595794
  C      -6.642801     -2.045056      2.737064
  O      -6.925119     -1.799349      3.920194
  C      -7.693202     -5.862499      4.982528
  C      -7.667776     -5.689118      6.366578
  C      -8.436022     -6.510327      7.192291
  C      -9.241052     -7.526531      6.653823
  C      -9.261576     -7.667246      5.285707
  F     -10.056096     -8.614457      4.746353
  C      -8.515924     -6.862004      4.438875
  C      -1.714577     -5.035676      6.111236
  C      -2.142278     -5.709171      7.444384
  C      -3.624710     -5.711574      7.647968
  S      -4.577927     -6.954139      7.101827
  C      -4.183562     -4.501998      8.282623
  O      -5.371405     -4.271821      8.491816
  C      -0.201839     -5.048936      5.888448
  C       0.318300     -4.312066      4.819539
  C       1.684314     -4.319525      4.536852
  C       2.565261     -5.056960      5.311226
  C       2.033984     -5.795520      6.366581
  F       2.872576     -6.564361      7.133380
  C       0.674994     -5.809138      6.670273
  H      -3.609327     -1.959460      2.711386
  H      -4.322797     -2.214068      0.464588
  H      -2.679412     -2.618527     -0.138236
  H      -3.429468      1.505493      0.800381
  H      -0.403657     -2.653484      0.775466
  H       1.756315     -1.751402      1.572461
  H       1.908835     -0.465472      3.730396
  H      -2.298780     -1.045036      4.294140
  H      -6.573082     -4.085609      4.758151
  H      -8.029281     -5.161762      2.292382
  H      -8.524479     -3.852454      3.403111
  H      -6.117943     -1.303174      2.090177
  H      -7.031999     -4.910335      6.815825
  H      -8.392797     -6.360552      8.272028
  H      -9.851495     -8.179591      7.277027
  H      -8.608630     -7.020689      3.372500
  H      -2.029261     -3.986227      6.160161
  H      -1.779844     -6.741196      7.467698
  H      -1.642602     -5.146239      8.249381
  H      -3.405429     -3.748513      8.576046
  H      -0.356502     -3.741268      4.200617
  H       2.069465     -3.744580      3.704451
  H       3.637544     -5.082990      5.109311
  H       0.332883     -6.423359      7.512560
  N      -4.230102     -3.301308      4.823442
  H      -4.578854     -2.467768      5.309347
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.361577217022
  N      -3.047218     -3.883573      2.263598
  C      -2.610951     -4.740788      1.158665
  C      -2.278424     -6.128082      1.672482
  N      -3.327897     -6.556855      2.622053
  C      -4.579001     -6.957163      1.945989
  C      -5.726598     -6.798576      2.920292
  N      -5.572344     -5.536641      3.648497
  Mo     -3.807569     -4.689311      3.894167
  N      -2.408142     -5.614552      4.938692
  C      -1.899742     -6.933743      4.558783
  C      -2.858705     -7.579433      3.583984
  H      -1.810506     -7.578751      5.447402
  H      -0.886253     -6.837230      4.131026
  H      -3.735919     -7.942326      4.136482
  H      -2.395992     -8.432281      3.057943
  H      -6.665261     -6.799428      2.346738
  H      -5.788699     -7.639034      3.632722
  H      -4.739150     -6.274612      1.102425
  H      -4.504083     -7.987226      1.560750
  H      -1.711410     -4.332899      0.675955
  H      -3.398821     -4.779435      0.384940
  H      -1.325984     -6.092747      2.216548
  H      -2.178033     -6.850877      0.844699
  C      -2.876989     -2.417261      2.060396
  C      -3.223443     -1.976198      0.611850
  C      -2.939223     -0.529061      0.347319
  S      -1.807363     -0.000428     -0.732977
  C      -3.704505      0.494491      1.095385
  O      -4.525078      0.235522      1.972066
  C      -1.501269     -1.943849      2.497335
  C      -0.339504     -2.145841      1.737868
  C       0.892029     -1.657527      2.182683
  C       0.994751     -0.959362      3.388564
  C      -0.166268     -0.767435      4.125328
  F      -0.095192     -0.086992      5.300499
  C      -1.405100     -1.240541      3.704747
  C      -6.850128     -4.940817      4.117369
  C      -7.699080     -4.389869      2.937801
  C      -6.972556     -3.409951      2.072652
  S      -6.434631     -3.770884      0.538579
  C      -6.676057     -2.092021      2.646738
  O      -6.894307     -1.805695      3.828571
  C      -7.677192     -5.868299      4.995112
  C      -7.643888     -5.674181      6.381445
  C      -8.403737     -6.478675      7.232474
  C      -9.209225     -7.497708      6.720686
  C      -9.232578     -7.673198      5.342717
  F     -10.020758     -8.652027      4.820087
  C      -8.495355     -6.882366      4.471446
  C      -1.719276     -5.031920      6.104931
  C      -2.145895     -5.713675      7.436711
  C      -3.628377     -5.714304      7.640510
  S      -4.582765     -6.956204      7.096069
  C      -4.183605     -4.506764      8.282536
  O      -5.369968     -4.273039      8.494497
  C      -0.205375     -5.053672      5.892900
  C       0.331066     -4.325342      4.820466
  C       1.699665     -4.354749      4.556250
  C       2.567364     -5.104792      5.353509
  C       2.018015     -5.813465      6.412018
  F       2.837703     -6.553401      7.203477
  C       0.656482     -5.809200      6.697327
  H      -3.601416     -1.935020      2.716967
  H      -4.305830     -2.181668      0.468739
  H      -2.665549     -2.565150     -0.126064
  H      -3.474332      1.543502      0.800897
  H      -0.392895     -2.642174      0.770816
  H       1.786097     -1.807674      1.577545
  H       1.945504     -0.564835      3.751387
  H      -2.293648     -1.043852      4.310230
  H      -6.575855     -4.081321      4.733157
  H      -8.087870     -5.206854      2.316789
  H      -8.552885     -3.882635      3.414207
  H      -6.186477     -1.373352      1.955460
  H      -7.008493     -4.895952      6.809051
  H      -8.354690     -6.314987      8.309215
  H      -9.812067     -8.139927      7.363772
  H      -8.589671     -7.063566      3.402060
  H      -2.029177     -3.980598      6.159123
  H      -1.782955     -6.748312      7.456762
  H      -1.644954     -5.155640      8.245894
  H      -3.401435     -3.757683      8.579679
  H      -0.332411     -3.737313      4.185195
  H       2.097985     -3.781151      3.720673
  H       3.640611     -5.140981      5.167285
  H       0.299877     -6.397144      7.542657
  N      -4.231453     -3.287470      4.826558
  H      -4.587323     -2.466014      5.324842
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.359478626896
  N      -3.051257     -3.889073      2.262483
  C      -2.613099     -4.743608      1.154618
  C      -2.264083     -6.128208      1.669400
  N      -3.305499     -6.566601      2.625738
  C      -4.557299     -6.976310      1.951674
  C      -5.701174     -6.823940      2.933379
  N      -5.551718     -5.559659      3.663016
  Mo     -3.793849     -4.694476      3.894862
  N      -2.384535     -5.607453      4.940453
  C      -1.865099     -6.922545      4.559437
  C      -2.823036     -7.582438      3.588146
  H      -1.762613     -7.567350      5.449436
  H      -0.854634     -6.813655      4.124906
  H      -3.695199     -7.952301      4.145710
  H      -2.354629     -8.431592      3.062901
  H      -6.641657     -6.828634      2.364089
  H      -5.755443     -7.667730      3.647342
  H      -4.726031     -6.287348      1.104583
  H      -4.478221     -8.011776      1.561712
  H      -1.719644     -4.324302      0.663085
  H      -3.408704     -4.792099      0.383245
  H      -1.306847     -6.083981      2.208734
  H      -2.162004     -6.849893      0.838625
  C      -2.898972     -2.423945      2.054346
  C      -3.270157     -2.013356      0.602524
  C      -2.982900     -0.574977      0.295978
  S      -1.889862     -0.104118     -0.855481
  C      -3.673171      0.477291      1.071229
  O      -4.409341      0.248190      2.027589
  C      -1.524872     -1.930654      2.475503
  C      -0.365152     -2.162505      1.713019
  C       0.867512     -1.678215      2.134408
  C       0.974304     -0.949313      3.319291
  C      -0.185293     -0.722788      4.058446
  F      -0.102708     -0.024616      5.211885
  C      -1.425216     -1.195936      3.662659
  C      -6.827528     -4.965598      4.140309
  C      -7.661422     -4.362326      2.967726
  C      -6.898101     -3.349499      2.183403
  S      -6.281839     -3.654531      0.674554
  C      -6.634593     -2.031553      2.816024
  O      -6.948539     -1.786015      3.981897
  C      -7.684519     -5.899402      4.985982
  C      -7.672660     -5.730081      6.377356
  C      -8.476387     -6.512633      7.207603
  C      -9.301484     -7.487343      6.671007
  C      -9.295029     -7.655939      5.281743
  F     -10.092494     -8.625169      4.724743
  C      -8.516795     -6.880406      4.432058
  C      -1.711004     -5.021578      6.112125
  C      -2.150304     -5.712550      7.441104
  C      -3.631040     -5.710045      7.630722
  S      -4.573893     -6.939484      7.064003
  C      -4.200467     -4.514772      8.288598
  O      -5.391618     -4.279309      8.480930
  C      -0.196747     -5.042839      5.911404
  C       0.345912     -4.286433      4.860719
  C       1.713455     -4.308244      4.597963
  C       2.574146     -5.093684      5.375492
  C       2.018425     -5.831521      6.412621
  F       2.831718     -6.606784      7.182755
  C       0.657060     -5.819826      6.695715
  H      -3.634678     -1.936650      2.715454
  H      -4.350783     -2.206179      0.487046
  H      -2.735025     -2.627959     -0.129636
  H      -3.450258      1.517104      0.722478
  H      -0.417669     -2.699447      0.759603
  H       1.764461     -1.865698      1.528591
  H       1.928387     -0.563559      3.663339
  H      -2.302035     -0.988340      4.268301
  H      -6.546926     -4.129898      4.784404
  H      -8.042797     -5.136325      2.291172
  H      -8.534476     -3.877987      3.452193
  H      -6.088424     -1.283032      2.199666
  H      -7.023449     -4.989125      6.824343
  H      -8.448832     -6.364237      8.289192
  H      -9.936926     -8.114408      7.296016
  H      -8.589751     -7.052862      3.352761
  H      -2.024348     -3.969219      6.164115
  H      -1.789710     -6.750939      7.455042
  H      -1.656572     -5.161551      8.259116
  H      -3.432311     -3.779224      8.612455
  H      -0.313791     -3.677415      4.240739
  H       2.117102     -3.703321      3.778649
  H       3.646557     -5.130953      5.189791
  H       0.295199     -6.422577      7.522920
  N      -4.219755     -3.285325      4.817233
  H      -4.574965     -2.447430      5.303160
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.361608061203
  N      -3.046837     -3.882278      2.263033
  C      -2.607578     -4.738706      1.158815
  C      -2.277288     -6.127342      1.674104
  N      -3.328458     -6.556453      2.622756
  C      -4.580748     -6.954364      1.943930
  C      -5.726456     -6.798169      2.920848
  N      -5.571232     -5.537649      3.652078
  Mo     -3.806247     -4.688747      3.893041
  N      -2.406755     -5.614799      4.938391
  C      -1.899973     -6.934878      4.559952
  C      -2.860497     -7.580720      3.584757
  H      -1.811369     -7.580222      5.449139
  H      -0.886074     -6.838951      4.133106
  H      -3.738694     -7.943714      4.136996
  H      -2.398253     -8.434258      3.059256
  H      -6.665897     -6.796421      2.347297
  H      -5.787881     -7.641178      3.631980
  H      -4.742627     -6.265634      1.101295
  H      -4.506995     -7.985699      1.552784
  H      -1.705086     -4.329430      0.678977
  H      -3.394386     -4.776752      0.381005
  H      -1.324225     -6.092503      2.219952
  H      -2.177078     -6.850363      0.845826
  C      -2.878616     -2.416115      2.061230
  C      -3.223499     -1.981696      0.606526
  C      -2.939762     -0.538019      0.329852
  S      -1.802202     -0.025182     -0.755423
  C      -3.697988      0.494233      1.066323
  O      -4.517289      0.246831      1.947564
  C      -1.500496     -1.939236      2.500699
  C      -0.341218     -2.144796      1.739621
  C       0.889858     -1.658682      2.180569
  C       0.994952     -0.957222      3.385263
  C      -0.162736     -0.762012      4.124207
  F      -0.087113     -0.082586      5.298425
  C      -1.400960     -1.234246      3.707595
  C      -6.847352     -4.943191      4.127231
  C      -7.701772     -4.382458      2.953431
  C      -6.971736     -3.401418      2.096746
  S      -6.425697     -3.758761      0.565799
  C      -6.675625     -2.080199      2.672389
  O      -6.910407     -1.794750      3.850963
  C      -7.677214     -5.875187      4.999547
  C      -7.649515     -5.687351      6.385875
  C      -8.414361     -6.491837      7.230227
  C      -9.217178     -7.508143      6.711035
  C      -9.233706     -7.680109      5.332106
  F     -10.014995     -8.667178      4.798500
  C      -8.493362     -6.886222      4.468473
  C      -1.719480     -5.029899      6.104627
  C      -2.147758     -5.710134      7.436893
  C      -3.629563     -5.709963      7.636051
  S      -4.580945     -6.950309      7.090726
  C      -4.189728     -4.505901      8.281667
  O      -5.376722     -4.273713      8.488609
  C      -0.204639     -5.054699      5.892487
  C       0.331933     -4.325944      4.821084
  C       1.700589     -4.349772      4.556801
  C       2.568514     -5.101721      5.353191
  C       2.019254     -5.814040      6.410644
  F       2.839709     -6.559586      7.200990
  C       0.656893     -5.806545      6.696052
  H      -3.612798     -1.930311      2.719105
  H      -4.303589     -2.181831      0.464094
  H      -2.666798     -2.577173     -0.125216
  H      -3.456330      1.537913      0.759266
  H      -0.395509     -2.646415      0.772515
  H       1.782003     -1.814688      1.573517
  H       1.945985     -0.566189      3.744758
  H      -2.282673     -1.041191      4.314300
  H      -6.568914     -4.087085      4.748599
  H      -8.097815     -5.188970      2.325901
  H      -8.552108     -3.876259      3.439066
  H      -6.175911     -1.361780      1.990988
  H      -7.014842     -4.915486      6.818895
  H      -8.371001     -6.331278      8.307775
  H      -9.821925     -8.153105      7.347474
  H      -8.581622     -7.066012      3.396878
  H      -2.029049     -3.977796      6.155857
  H      -1.785183     -6.744624      7.459081
  H      -1.649524     -5.151122      8.246071
  H      -3.413092     -3.759323      8.586528
  H      -0.331195     -3.738266      4.186301
  H       2.099260     -3.770262      3.722034
  H       3.642162     -5.136561      5.166869
  H       0.300447     -6.392682      7.540462
  N      -4.228351     -3.286344      4.827249
  H      -4.578689     -2.460208      5.323384
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.358789237420
  N      -3.048219     -3.899304      2.253969
  C      -2.618820     -4.760877      1.147444
  C      -2.269450     -6.140484      1.663684
  N      -3.309051     -6.569838      2.625312
  C      -4.558139     -6.986241      1.960468
  C      -5.710088     -6.821021      2.930229
  N      -5.558930     -5.555736      3.649167
  Mo     -3.797893     -4.698851      3.888352
  N      -2.391725     -5.608899      4.938378
  C      -1.868812     -6.922207      4.556875
  C      -2.825216     -7.580725      3.590525
  H      -1.763771     -7.562261      5.446143
  H      -0.860070     -6.814634      4.118833
  H      -3.695335     -7.946373      4.150359
  H      -2.358285     -8.430953      3.064787
  H      -6.646960     -6.827873      2.359392
  H      -5.774697     -7.654498      3.645709
  H      -4.717305     -6.321652      1.111553
  H      -4.476420     -8.014801      1.593117
  H      -1.731778     -4.351170      0.648309
  H      -3.414842     -4.810639      0.387282
  H      -1.314371     -6.096575      2.197098
  H      -2.170282     -6.866027      0.839605
  C      -2.883292     -2.431995      2.047197
  C      -3.248215     -1.983415      0.622310
  C      -2.951069     -0.535384      0.356597
  S      -1.876550     -0.001328     -0.777832
  C      -3.680286      0.484535      1.167503
  O      -4.423805      0.213718      2.105677
  C      -1.518148     -1.951950      2.464528
  C      -0.350488     -2.169769      1.712585
  C       0.884362     -1.679985      2.152126
  C       0.982663     -0.965809      3.342170
  C      -0.189781     -0.749148      4.069762
  F      -0.130592     -0.037412      5.229365
  C      -1.431359     -1.224966      3.654264
  C      -6.838220     -4.957182      4.112035
  C      -7.667383     -4.384501      2.931760
  C      -6.930724     -3.374980      2.105194
  S      -6.363224     -3.698263      0.574484
  C      -6.666960     -2.069033      2.728104
  O      -6.934569     -1.805660      3.903177
  C      -7.682074     -5.882670      4.976100
  C      -7.653070     -5.690374      6.367364
  C      -8.436071     -6.481608      7.215890
  C      -9.264425     -7.480114      6.697242
  C      -9.283720     -7.647097      5.317796
  F     -10.101101     -8.571303      4.797621
  C      -8.520249     -6.876771      4.446338
  C      -1.712611     -5.026944      6.109357
  C      -2.143898     -5.711171      7.439114
  C      -3.628737     -5.720467      7.640276
  S      -4.578163     -6.973052      7.090719
  C      -4.186945     -4.508017      8.271775
  O      -5.377304     -4.272799      8.470674
  C      -0.200566     -5.037933      5.908401
  C       0.338397     -4.280436      4.854870
  C       1.706238     -4.320228      4.590661
  C       2.570725     -5.095771      5.369883
  C       2.018650     -5.822339      6.410707
  F       2.833565     -6.572005      7.184903
  C       0.658726     -5.825058      6.695184
  H      -3.579950     -1.961768      2.706293
  H      -4.333579     -2.188471      0.502153
  H      -2.714048     -2.572293     -0.125953
  H      -3.504165      1.542212      0.865590
  H      -0.400596     -2.679732      0.759297
  H       1.785204     -1.843254      1.553804
  H       1.935483     -0.567547      3.700585
  H      -2.338147     -1.004007      4.251549
  H      -6.565600     -4.109833      4.738509
  H      -8.035833     -5.195789      2.281443
  H      -8.540606     -3.896344      3.400651
  H      -6.145587     -1.323431      2.069421
  H      -7.003674     -4.916297      6.803371
  H      -8.391547     -6.314945      8.299460
  H      -9.891165     -8.101598      7.342280
  H      -8.617657     -7.046114      3.378513
  H      -2.027096     -3.977865      6.163943
  H      -1.778853     -6.746479      7.458853
  H      -1.642981     -5.151982      8.248898
  H      -3.398238     -3.756041      8.571507
  H      -0.323772     -3.671119      4.234647
  H       2.105242     -3.737668      3.769613
  H       3.643216     -5.134645      5.183151
  H       0.300676     -6.439002      7.527298
  N      -4.233636     -3.289837      4.808255
  H      -4.591984     -2.469864      5.300067
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.361619432220
  N      -3.047123     -3.886658      2.261622
  C      -2.612624     -4.744541      1.155877
  C      -2.275349     -6.130778      1.670122
  N      -3.321728     -6.561021      2.622795
  C      -4.573419     -6.964430      1.948962
  C      -5.721835     -6.805375      2.922888
  N      -5.567053     -5.544256      3.653455
  Mo     -3.803257     -4.691934      3.893991
  N      -2.402679     -5.614071      4.939880
  C      -1.889240     -6.931388      4.558053
  C      -2.847862     -7.580960      3.585041
  H      -1.793961     -7.576142      5.446717
  H      -0.877482     -6.830237      4.126508
  H      -3.723150     -7.945202      4.139505
  H      -2.383790     -8.432874      3.058934
  H      -6.660476     -6.803786      2.349293
  H      -5.785699     -7.647297      3.633676
  H      -4.733878     -6.282736      1.104551
  H      -4.497429     -7.994821      1.564834
  H      -1.716228     -4.335412      0.668660
  H      -3.403433     -4.786400      0.385511
  H      -1.321641     -6.093448      2.211886
  H      -2.175352     -6.853754      0.842237
  C      -2.880078     -2.420667      2.056715
  C      -3.230984     -1.985382      0.606431
  C      -2.944358     -0.539565      0.333751
  S      -1.838657     -0.020384     -0.775657
  C      -3.684806      0.489690      1.097787
  O      -4.474667      0.236238      2.003654
  C      -1.504610     -1.941635      2.489230
  C      -0.344808     -2.151925      1.728845
  C       0.886681     -1.662121      2.166829
  C       0.991448     -0.953836      3.366630
  C      -0.167723     -0.752738      4.103992
  F      -0.093230     -0.063845      5.272579
  C      -1.406991     -1.227460      3.690622
  C      -6.843910     -4.947634      4.123788
  C      -7.686029     -4.384161      2.946120
  C      -6.955589     -3.389527      2.100526
  S      -6.407665     -3.729352      0.566702
  C      -6.670618     -2.076445      2.695450
  O      -6.915571     -1.802016      3.874638
  C      -7.679094     -5.875680      4.993296
  C      -7.647995     -5.689659      6.380457
  C      -8.418333     -6.489762      7.226628
  C      -9.232691     -7.495864      6.709844
  C      -9.252491     -7.666757      5.329725
  F     -10.046773     -8.643765      4.798933
  C      -8.504685     -6.879499      4.462731
  C      -1.719226     -5.031362      6.109556
  C      -2.150180     -5.714191      7.440153
  C      -3.632662     -5.714863      7.639168
  S      -4.583173     -6.955839      7.089902
  C      -4.192413     -4.507494      8.278247
  O      -5.381020     -4.270804      8.476526
  C      -0.205484     -5.050058      5.901907
  C       0.331776     -4.309500      4.837729
  C       1.700494     -4.337538      4.572394
  C       2.567438     -5.097774      5.361249
  C       2.017153     -5.818060      6.411967
  F       2.836219     -6.567045      7.194697
  C       0.655305     -5.815739      6.697688
  H      -3.606892     -1.938074      2.715858
  H      -4.317644     -2.189940      0.466997
  H      -2.675426     -2.580251     -0.133367
  H      -3.463595      1.537797      0.787042
  H      -0.399420     -2.657795      0.765752
  H       1.779188     -1.820088      1.560778
  H       1.942695     -0.558767      3.723832
  H      -2.293185     -1.025186      4.296033
  H      -6.568355     -4.093152      4.746898
  H      -8.065819     -5.195162      2.311499
  H      -8.545650     -3.886416      3.423470
  H      -6.167503     -1.348666      2.024049
  H      -7.005611     -4.923388      6.812128
  H      -8.370797     -6.333581      8.302769
  H      -9.843262     -8.135399      7.348785
  H      -8.596382     -7.057500      3.390965
  H      -2.030683     -3.979822      6.162411
  H      -1.787752     -6.749893      7.460016
  H      -1.651492     -5.156981      8.251654
  H      -3.413516     -3.762304      8.585084
  H      -0.331754     -3.713681      4.209433
  H       2.099066     -3.755063      3.742661
  H       3.640856     -5.132953      5.174246
  H       0.298162     -6.412537      7.536532
  N      -4.225354     -3.287819      4.822456
  H      -4.584816     -2.465878      5.321261
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.360627173116
  N      -3.037123     -3.878480      2.274025
  C      -2.586847     -4.732838      1.175154
  C      -2.270414     -6.124383      1.693413
  N      -3.334048     -6.549431      2.630302
  C      -4.584442     -6.935594      1.940461
  C      -5.730490     -6.778377      2.914281
  N      -5.574747     -5.519090      3.647878
  Mo     -3.810009     -4.680595      3.898100
  N      -2.419792     -5.612593      4.948710
  C      -1.924181     -6.938100      4.580120
  C      -2.881741     -7.578020      3.596375
  H      -1.853456     -7.582662      5.471149
  H      -0.904598     -6.853471      4.165905
  H      -3.767607     -7.936556      4.140925
  H      -2.420479     -8.435329      3.076295
  H      -6.667451     -6.775779      2.336533
  H      -5.795506     -7.622465      3.624817
  H      -4.741676     -6.239873      1.098230
  H      -4.516892     -7.968483      1.542391
  H      -1.673151     -4.324731      0.711007
  H      -3.362847     -4.764129      0.382974
  H      -1.322349     -6.093456      2.250698
  H      -2.163694     -6.847055      0.865402
  C      -2.871515     -2.411359      2.072338
  C      -3.230192     -1.982593      0.630549
  C      -2.957729     -0.542847      0.335886
  S      -1.800750     -0.048375     -0.749435
  C      -3.722508      0.502455      1.049290
  O      -4.556781      0.276867      1.921999
  C      -1.490646     -1.938620      2.499206
  C      -0.335530     -2.133046      1.724241
  C       0.904502     -1.663436      2.163156
  C       1.021047     -0.988019      3.380571
  C      -0.133802     -0.801643      4.133211
  F      -0.046751     -0.148128      5.319591
  C      -1.378592     -1.259718      3.718083
  C      -6.854174     -4.932694      4.129499
  C      -7.720303     -4.372360      2.956551
  C      -6.981596     -3.399373      2.091332
  S      -6.422270     -3.762921      0.565721
  C      -6.677670     -2.073849      2.652731
  O      -6.888972     -1.788065      3.835247
  C      -7.670104     -5.883595      4.997731
  C      -7.641203     -5.709877      6.388734
  C      -8.398162     -6.529356      7.224752
  C      -9.194508     -7.545621      6.691721
  C      -9.213813     -7.699683      5.309866
  F      -9.996933     -8.664943      4.770215
  C      -8.480785     -6.893123      4.455352
  C      -1.725565     -5.019484      6.104171
  C      -2.144361     -5.696860      7.443197
  C      -3.626433     -5.704378      7.642232
  S      -4.569981     -6.954784      7.108357
  C      -4.196768     -4.506521      8.290120
  O      -5.383562     -4.291618      8.514189
  C      -0.210174     -5.045136      5.880120
  C       0.321580     -4.350182      4.786222
  C       1.689233     -4.368660      4.518823
  C       2.561456     -5.091825      5.333868
  C       2.018135     -5.778601      6.413135
  F       2.846009     -6.515362      7.222923
  C       0.655700     -5.763890      6.701345
  H      -3.596489     -1.923566      2.732491
  H      -4.295295     -2.179227      0.504557
  H      -2.691052     -2.579815     -0.093124
  H      -3.463419      1.535396      0.734740
  H      -0.398261     -2.615455      0.746727
  H       1.795810     -1.813502      1.544671
  H       1.978648     -0.611253      3.739456
  H      -2.255028     -1.077467      4.335848
  H      -6.578450     -4.077909      4.754147
  H      -8.129942     -5.174090      2.330923
  H      -8.567488     -3.862648      3.445429
  H      -6.184596     -1.357121      1.956571
  H      -7.016801     -4.930014      6.833513
  H      -8.358007     -6.372974      8.311224
  H      -9.796303     -8.195811      7.323220
  H      -8.571864     -7.054181      3.383337
  H      -2.037317     -3.968077      6.153832
  H      -1.773030     -6.728027      7.472634
  H      -1.650932     -5.129164      8.248546
  H      -3.427982     -3.748650      8.582277
  H      -0.343998     -3.791186      4.136146
  H       2.084473     -3.810491      3.666631
  H       3.635029     -5.129739      5.145700
  H       0.301962     -6.327525      7.562474
  N      -4.239353     -3.281779      4.842390
  H      -4.601929     -2.457052      5.329317
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.361659548095
  N      -3.040824     -3.881321      2.271372
  C      -2.592524     -4.739128      1.172513
  C      -2.272547     -6.128559      1.691819
  N      -3.332456     -6.552261      2.632818
  C      -4.581942     -6.945590      1.949143
  C      -5.730219     -6.786079      2.920055
  N      -5.575111     -5.525751      3.650391
  Mo     -3.810385     -4.682034      3.899148
  N      -2.416633     -5.610196      4.948941
  C      -1.917299     -6.934335      4.579127
  C      -2.875272     -7.576983      3.599553
  H      -1.840799     -7.577165      5.470618
  H      -0.899651     -6.847154      4.159754
  H      -3.758389     -7.934992      4.147673
  H      -2.413874     -8.433724      3.078649
  H      -6.666473     -6.785027      2.343270
  H      -5.795636     -7.627171      3.631836
  H      -4.738299     -6.258194      1.105667
  H      -4.510958     -7.977020      1.560115
  H      -1.682467     -4.332385      0.703159
  H      -3.371002     -4.774392      0.385305
  H      -1.323517     -6.096380      2.244986
  H      -2.167835     -6.852335      0.864940
  C      -2.873410     -2.415567      2.064431
  C      -3.223345     -1.986436      0.611816
  C      -2.945207     -0.540830      0.336669
  S      -1.815019     -0.023474     -0.753458
  C      -3.700416      0.490305      1.078720
  O      -4.519960      0.243788      1.960188
  C      -1.494108     -1.943141      2.494504
  C      -0.339341     -2.140294      1.722767
  C       0.896157     -1.662995      2.160449
  C       1.009383     -0.978028      3.372556
  C      -0.145351     -0.788283      4.121775
  F      -0.064161     -0.119490      5.303044
  C      -1.387042     -1.253110      3.708178
  C      -6.854121     -4.935584      4.127448
  C      -7.707697     -4.368510      2.954170
  C      -6.967864     -3.391894      2.098046
  S      -6.403947     -3.754752      0.575881
  C      -6.674437     -2.071028      2.673430
  O      -6.901765     -1.790715      3.854746
  C      -7.676615     -5.880546      4.992584
  C      -7.642268     -5.710247      6.382266
  C      -8.401561     -6.529096      7.219791
  C      -9.207232     -7.538664      6.690807
  C      -9.231259     -7.691291      5.309423
  F     -10.019551     -8.660796      4.770172
  C      -8.494698     -6.886200      4.451989
  C      -1.723380     -5.019789      6.107362
  C      -2.146261     -5.696456      7.444361
  C      -3.628569     -5.704316      7.644466
  S      -4.572168     -6.955455      7.108729
  C      -4.197151     -4.502558      8.286379
  O      -5.384349     -4.282950      8.503928
  C      -0.208907     -5.047053      5.885892
  C       0.320222     -4.335796      4.797864
  C       1.688358     -4.363346      4.527613
  C       2.563141     -5.099886      5.333878
  C       2.021272     -5.792351      6.406942
  F       2.847794     -6.509564      7.207571
  C       0.660030     -5.785163      6.698653
  H      -3.600223     -1.927203      2.721268
  H      -4.305641     -2.193783      0.468259
  H      -2.663128     -2.579837     -0.123589
  H      -3.455566      1.533899      0.774349
  H      -0.401202     -2.625696      0.750093
  H       1.784419     -1.811138      1.544844
  H       1.963096     -0.592504      3.729979
  H      -2.267332     -1.061758      4.323380
  H      -6.580050     -4.084260      4.754003
  H      -8.109252     -5.171753      2.327227
  H      -8.557179     -3.856084      3.437276
  H      -6.177400     -1.352574      1.988907
  H      -7.009181     -4.937448      6.823688
  H      -8.353440     -6.382456      8.300628
  H      -9.809934     -8.190800      7.323049
  H      -8.587988     -7.049526      3.379025
  H      -2.032850     -3.967297      6.157928
  H      -1.776288     -6.728188      7.472301
  H      -1.652456     -5.129657      8.250580
  H      -3.425864     -3.744353      8.577133
  H      -0.348685     -3.757084      4.154938
  H       2.081258     -3.797332      3.680560
  H       3.636236     -5.133549      5.143260
  H       0.309070     -6.357438      7.555845
  N      -4.235660     -3.281115      4.832409
  H      -4.595472     -2.455369      5.321441
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.361955528240
  N      -3.024543     -3.884820      2.277442
  C      -2.566680     -4.743695      1.183007
  C      -2.253796     -6.133430      1.704915
  N      -3.324180     -6.554444      2.634890
  C      -4.568527     -6.938280      1.936686
  C      -5.727093     -6.777888      2.896995
  N      -5.572977     -5.523576      3.638768
  Mo     -3.807408     -4.684084      3.898970
  N      -2.424348     -5.617236      4.958357
  C      -1.928703     -6.944879      4.592652
  C      -2.881206     -7.582275      3.604469
  H      -1.861265     -7.587806      5.485340
  H      -0.907646     -6.863168      4.179794
  H      -3.770432     -7.935974      4.143974
  H      -2.419729     -8.440571      3.086471
  H      -6.657781     -6.766492      2.310927
  H      -5.805317     -7.624101      3.601415
  H      -4.711733     -6.245247      1.096208
  H      -4.498323     -7.966943      1.542171
  H      -1.652828     -4.339163      0.722375
  H      -3.336449     -4.778394      0.389546
  H      -1.311075     -6.103747      2.267328
  H      -2.142707     -6.857406      0.879099
  C      -2.860489     -2.418788      2.070659
  C      -3.210875     -1.988911      0.619671
  C      -2.948971     -0.539838      0.346918
  S      -1.854677     -0.005023     -0.772110
  C      -3.711362      0.479052      1.100355
  O      -4.523629      0.217386      1.984154
  C      -1.485748     -1.940634      2.508877
  C      -0.328381     -2.117483      1.736104
  C       0.903240     -1.638654      2.184946
  C       1.010165     -0.973704      3.408931
  C      -0.146770     -0.804224      4.158469
  F      -0.069784     -0.159539      5.352573
  C      -1.385308     -1.269097      3.733981
  C      -6.853781     -4.937847      4.116846
  C      -7.712350     -4.380305      2.944201
  C      -6.993578     -3.377702      2.100383
  S      -6.397705     -3.717090      0.584552
  C      -6.764033     -2.045289      2.679567
  O      -7.092933     -1.750223      3.832933
  C      -7.672438     -5.884618      4.982815
  C      -7.631336     -5.718691      6.372646
  C      -8.386745     -6.539239      7.211721
  C      -9.195507     -7.546178      6.684221
  C      -9.226397     -7.694974      5.302220
  F     -10.015734     -8.665955      4.763096
  C      -8.493505     -6.887619      4.443455
  C      -1.717731     -5.015464      6.103739
  C      -2.130858     -5.656569      7.461913
  C      -3.610918     -5.663767      7.677345
  S      -4.551420     -6.944380      7.210361
  C      -4.182017     -4.434963      8.264674
  O      -5.370781     -4.208569      8.470367
  C      -0.206839     -5.058717      5.871090
  C       0.314716     -4.401748      4.746446
  C       1.678475     -4.451597      4.461956
  C       2.557118     -5.152596      5.293207
  C       2.023065     -5.791445      6.403683
  F       2.853845     -6.481787      7.228072
  C       0.665158     -5.763583      6.707744
  H      -3.591264     -1.935336      2.726005
  H      -4.288619     -2.206528      0.477074
  H      -2.646935     -2.574397     -0.114998
  H      -3.483763      1.527595      0.799924
  H      -0.385293     -2.587276      0.754292
  H       1.793901     -1.771217      1.568739
  H       1.961613     -0.589354      3.775998
  H      -2.267498     -1.096384      4.351574
  H      -6.584290     -4.083669      4.743152
  H      -8.090631     -5.190327      2.308607
  H      -8.575642     -3.892639      3.426855
  H      -6.290118     -1.303061      2.002328
  H      -6.993495     -4.951420      6.812826
  H      -8.331782     -6.397187      8.292030
  H      -9.794255     -8.200618      7.317813
  H      -8.592395     -7.047750      3.370194
  H      -2.016948     -3.959492      6.134457
  H      -1.757361     -6.686574      7.517239
  H      -1.631329     -5.065116      8.247759
  H      -3.411925     -3.661397      8.519177
  H      -0.356808     -3.854605      4.084117
  H       2.064246     -3.931854      3.584161
  H       3.627258     -5.203244      5.092424
  H       0.319681     -6.294376      7.593675
  N      -4.232253     -3.280746      4.829530
  H      -4.592161     -2.453071      5.316135
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.361965253286
  N      -3.021592     -3.885708      2.277838
  C      -2.549632     -4.746570      1.190500
  C      -2.242563     -6.135102      1.718863
  N      -3.323984     -6.553482      2.637002
  C      -4.559941     -6.932476      1.921517
  C      -5.732516     -6.772660      2.866952
  N      -5.583904     -5.523871      3.620223
  Mo     -3.821232     -4.680629      3.891867
  N      -2.448888     -5.610120      4.967020
  C      -1.953438     -6.942253      4.612576
  C      -2.895659     -7.579772      3.614366
  H      -1.897155     -7.580965      5.509834
  H      -0.927858     -6.866605      4.209292
  H      -3.792039     -7.929387      4.142822
  H      -2.430659     -8.440305      3.103692
  H      -6.655590     -6.751924      2.268710
  H      -5.824915     -7.624079      3.563283
  H      -4.688764     -6.235456      1.083186
  H      -4.486419     -7.958244      1.523042
  H      -1.630894     -4.343664      0.741731
  H      -3.306971     -4.782912      0.388250
  H      -1.307658     -6.105047      2.292142
  H      -2.122038     -6.861204      0.896329
  C      -2.839590     -2.421219      2.081507
  C      -3.199490     -1.972018      0.641198
  C      -2.941343     -0.519713      0.383391
  S      -1.904811      0.034930     -0.781100
  C      -3.678628      0.484655      1.182640
  O      -4.471312      0.203507      2.078108
  C      -1.455930     -1.968975      2.518850
  C      -0.311095     -2.123723      1.723062
  C       0.932804     -1.682968      2.179489
  C       1.065521     -1.083701      3.434635
  C      -0.078874     -0.936231      4.206430
  F       0.025565     -0.358818      5.431507
  C      -1.330428     -1.359223      3.774309
  C      -6.867740     -4.946665      4.098151
  C      -7.732500     -4.402680      2.926418
  C      -7.034861     -3.380023      2.089903
  S      -6.417837     -3.700759      0.577966
  C      -6.856665     -2.040693      2.672937
  O      -7.198716     -1.760021      3.825560
  C      -7.677811     -5.896089      4.968172
  C      -7.620526     -5.737526      6.357974
  C      -8.364871     -6.562736      7.202140
  C      -9.178778     -7.566957      6.679891
  C      -9.224672     -7.710018      5.297268
  F     -10.015869     -8.684506      4.761302
  C      -8.502298     -6.897701      4.433682
  C      -1.733698     -4.988329      6.097408
  C      -2.125890     -5.599704      7.475035
  C      -3.603112     -5.623915      7.708444
  S      -4.524353     -6.941914      7.312669
  C      -4.192205     -4.376330      8.237612
  O      -5.385339     -4.159464      8.433459
  C      -0.226888     -5.021925      5.849299
  C       0.270673     -4.414220      4.687018
  C       1.629803     -4.460416      4.385427
  C       2.528573     -5.102976      5.239453
  C       2.018623     -5.692141      6.388910
  F       2.870257     -6.333376      7.237115
  C       0.664775     -5.669808      6.708816
  H      -3.559005     -1.937361      2.747917
  H      -4.277503     -2.185645      0.510856
  H      -2.647485     -2.548940     -0.105379
  H      -3.457569      1.540347      0.902926
  H      -0.387148     -2.544693      0.719253
  H       1.813403     -1.795246      1.544569
  H       2.027969     -0.732882      3.809292
  H      -2.201719     -1.209312      4.412810
  H      -6.604364     -4.087876      4.723037
  H      -8.089547     -5.221418      2.286290
  H      -8.606197     -3.936137      3.409023
  H      -6.308349     -1.309647      2.039254
  H      -6.976160     -4.975999      6.793672
  H      -8.295961     -6.427559      8.281283
  H      -9.768165     -8.226026      7.317599
  H      -8.612301     -7.054155      3.360499
  H      -2.038077     -3.933551      6.109786
  H      -1.735900     -6.622825      7.555829
  H      -1.626935     -4.978282      8.239339
  H      -3.431835     -3.583588      8.465682
  H      -0.416312     -3.915399      4.007739
  H       1.995184     -3.984999      3.476372
  H       3.596036     -5.150356      5.026492
  H       0.338677     -6.160536      7.624967
  N      -4.251646     -3.272547      4.814016
  H      -4.614869     -2.442582      5.295454
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.362115760639
  N      -3.024307     -3.876508      2.273156
  C      -2.543798     -4.736326      1.188695
  C      -2.238876     -6.125615      1.718537
  N      -3.325192     -6.543697      2.631850
  C      -4.560170     -6.918309      1.912275
  C      -5.732524     -6.763170      2.857971
  N      -5.582293     -5.519081      3.618632
  Mo     -3.821634     -4.672203      3.887096
  N      -2.448902     -5.602750      4.959613
  C      -1.964818     -6.940849      4.613807
  C      -2.906409     -7.572549      3.611084
  H      -1.920137     -7.576331      5.513873
  H      -0.936286     -6.876422      4.216886
  H      -3.808058     -7.917233      4.134795
  H      -2.444149     -8.436095      3.102969
  H      -6.655478     -6.738180      2.259902
  H      -5.825374     -7.618706      3.549124
  H      -4.688079     -6.217007      1.076987
  H      -4.487115     -7.942627      1.508970
  H      -1.622339     -4.330360      0.745310
  H      -3.296820     -4.773721      0.381314
  H      -1.306061     -6.096253      2.296086
  H      -2.115183     -6.851620      0.896324
  C      -2.853884     -2.411917      2.070177
  C      -3.220818     -1.977907      0.627813
  C      -2.968952     -0.527087      0.356569
  S      -1.942760      0.020019     -0.820512
  C      -3.682309      0.482405      1.170453
  O      -4.460507      0.207652      2.080611
  C      -1.471562     -1.949489      2.500863
  C      -0.328740     -2.099595      1.701486
  C       0.914788     -1.654657      2.154303
  C       1.048011     -1.051218      3.407103
  C      -0.094915     -0.907365      4.182234
  F       0.010145     -0.325977      5.405698
  C      -1.345070     -1.338321      3.755360
  C      -6.862355     -4.949458      4.111708
  C      -7.732340     -4.383985      2.953818
  C      -7.027967     -3.358886      2.126689
  S      -6.415884     -3.668037      0.610710
  C      -6.817976     -2.035008      2.733431
  O      -7.144914     -1.769732      3.893684
  C      -7.662177     -5.914954      4.973874
  C      -7.579983     -5.788413      6.365926
  C      -8.309369     -6.633601      7.203530
  C      -9.132317     -7.626129      6.672163
  C      -9.200764     -7.738326      5.287824
  F     -10.000786     -8.700068      4.743639
  C      -8.493323     -6.906586      4.430682
  C      -1.733716     -4.982572      6.089853
  C      -2.161109     -5.579081      7.461516
  C      -3.642852     -5.557328      7.668520
  S      -4.598534     -6.844257      7.253125
  C      -4.201942     -4.293593      8.192162
  O      -5.390990     -4.039125      8.364450
  C      -0.223417     -5.047523      5.861643
  C       0.299433     -4.476040      4.691694
  C       1.662606     -4.546039      4.411979
  C       2.540426     -5.180539      5.294220
  C       2.005691     -5.734456      6.449394
  F       2.836838     -6.360834      7.326986
  C       0.647869     -5.685927      6.749590
  H      -3.575101     -1.928107      2.734871
  H      -4.300463     -2.196208      0.503858
  H      -2.669089     -2.560692     -0.117229
  H      -3.449973      1.536402      0.893527
  H      -0.405986     -2.523054      0.699399
  H       1.794608     -1.768101      1.518970
  H       2.009635     -0.696365      3.778452
  H      -2.215124     -1.192111      4.396527
  H      -6.593456     -4.101439      4.748283
  H      -8.101601     -5.189667      2.305975
  H      -8.597781     -3.914544      3.449044
  H      -6.272505     -1.299476      2.103723
  H      -6.929045     -5.034470      6.808332
  H      -8.222669     -6.522405      8.284655
  H      -9.711313     -8.299444      7.304477
  H      -8.619333     -7.040568      3.356372
  H      -2.018871     -3.921917      6.091821
  H      -1.802955     -6.612930      7.549977
  H      -1.656783     -4.970671      8.232184
  H      -3.422084     -3.525257      8.434983
  H      -0.371362     -3.981877      3.990441
  H       2.047990     -4.093927      3.498010
  H       3.610690     -5.245816      5.099290
  H       0.302882     -6.149067      7.672851
  N      -4.253185     -3.265803      4.811940
  H      -4.616326     -2.436954      5.294711
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.361254962976
  N      -3.038916     -3.881652      2.303210
  C      -2.556334     -4.738928      1.218099
  C      -2.249135     -6.129842      1.747533
  N      -3.332806     -6.549378      2.664983
  C      -4.570375     -6.927264      1.951766
  C      -5.737832     -6.773155      2.900577
  N      -5.584044     -5.529418      3.660427
  Mo     -3.824131     -4.678443      3.921538
  N      -2.439672     -5.605752      4.982243
  C      -1.964758     -6.946930      4.642251
  C      -2.912781     -7.577623      3.644923
  H      -1.922559     -7.577237      5.545540
  H      -0.937100     -6.890618      4.243676
  H      -3.815273     -7.919541      4.171683
  H      -2.454547     -8.444104      3.137826
  H      -6.660877     -6.746183      2.302886
  H      -5.831297     -7.628930      3.591476
  H      -4.704435     -6.226890      1.115068
  H      -4.498147     -7.953422      1.549011
  H      -1.633808     -4.326894      0.774915
  H      -3.311013     -4.777412      0.408749
  H      -1.313124     -6.100355      2.322613
  H      -2.127708     -6.855744      0.924673
  C      -2.875099     -2.417416      2.094151
  C      -3.268398     -2.000204      0.653541
  C      -3.010721     -0.555121      0.359596
  S      -2.000556     -0.036682     -0.843193
  C      -3.665345      0.474133      1.195170
  O      -4.422556      0.224970      2.130401
  C      -1.482336     -1.953976      2.491008
  C      -0.363241     -2.090946      1.656944
  C       0.891347     -1.648364      2.077789
  C       1.057864     -1.055386      3.331212
  C      -0.062739     -0.923815      4.141582
  F       0.074210     -0.349517      5.366191
  C      -1.321564     -1.357469      3.748158
  C      -6.866720     -4.938795      4.119091
  C      -7.690969     -4.353401      2.935919
  C      -6.922454     -3.368593      2.117855
  S      -6.284665     -3.718804      0.622675
  C      -6.643600     -2.060680      2.729826
  O      -7.010573     -1.763938      3.869918
  C      -7.703369     -5.892960      4.960039
  C      -7.673457     -5.755786      6.352931
  C      -8.439280     -6.591596      7.167515
  C      -9.246328     -7.584979      6.611565
  C      -9.261860     -7.707103      5.227024
  F     -10.048041     -8.665715      4.659820
  C      -8.518489     -6.885212      4.392031
  C      -1.716571     -4.988283      6.108522
  C      -2.112342     -5.631497      7.465289
  C      -3.593269     -5.678837      7.671500
  S      -4.488852     -7.001798      7.239030
  C      -4.205957     -4.456754      8.232117
  O      -5.403883     -4.255640      8.404561
  C      -0.205670     -5.018015      5.858388
  C       0.292646     -4.424833      4.687636
  C       1.657139     -4.450230      4.400088
  C       2.560151     -5.068304      5.271008
  C       2.049182     -5.644673      6.424355
  F       2.904985     -6.241021      7.294228
  C       0.692649     -5.636223      6.735888
  H      -3.584987     -1.928082      2.769328
  H      -4.356804     -2.211541      0.551773
  H      -2.733002     -2.599019     -0.098478
  H      -3.407271      1.519718      0.909076
  H      -0.469028     -2.502792      0.654075
  H       1.752349     -1.754050      1.416868
  H       2.027071     -0.700251      3.677077
  H      -2.172850     -1.220759      4.415360
  H      -6.599429     -4.095842      4.761148
  H      -8.076633     -5.146194      2.287184
  H      -8.548295     -3.843894      3.407111
  H      -6.135287     -1.325317      2.073315
  H      -7.042949     -4.992796      6.814860
  H      -8.396734     -6.469940      8.251282
  H      -9.854778     -8.249381      7.225202
  H      -8.602528     -7.027600      3.314914
  H      -2.025902     -3.933839      6.139827
  H      -1.711688     -6.650760      7.527379
  H      -1.633523     -5.021929      8.249430
  H      -3.463281     -3.656666      8.480043
  H      -0.398714     -3.936238      3.994853
  H       2.024658     -3.972892      3.488709
  H       3.631752     -5.098126      5.070354
  H       0.369306     -6.114025      7.658693
  N      -4.255060     -3.274662      4.851383
  H      -4.616617     -2.447983      5.337868
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.362336073578
  N      -3.016876     -3.879673      2.287759
  C      -2.525229     -4.740174      1.209034
  C      -2.236581     -6.133331      1.740133
  N      -3.334139     -6.544686      2.643983
  C      -4.567340     -6.911905      1.917806
  C      -5.743646     -6.752805      2.856832
  N      -5.589728     -5.512089      3.621988
  Mo     -3.826165     -4.671459      3.896542
  N      -2.457716     -5.607810      4.969706
  C      -1.987996     -6.952185      4.632788
  C      -2.930726     -7.576176      3.626697
  H      -1.957681     -7.583291      5.536078
  H      -0.956392     -6.902523      4.242377
  H      -3.839554     -7.912186      4.144675
  H      -2.473627     -8.445048      3.122845
  H      -6.661909     -6.719118      2.252365
  H      -5.847513     -7.609914      3.544136
  H      -4.688094     -6.208903      1.082649
  H      -4.497634     -7.936346      1.513265
  H      -1.594678     -4.336104      0.779411
  H      -3.267702     -4.772515      0.390251
  H      -1.308390     -6.112469      2.326484
  H      -2.110926     -6.859343      0.918254
  C      -2.842706     -2.415357      2.082529
  C      -3.195462     -1.989983      0.634771
  C      -2.953702     -0.538823      0.358758
  S      -1.936421      0.009441     -0.825017
  C      -3.679133      0.470813      1.162058
  O      -4.483285      0.197552      2.050025
  C      -1.462189     -1.955342      2.520257
  C      -0.322804     -2.069937      1.710139
  C       0.918630     -1.624176      2.167491
  C       1.052278     -1.055156      3.435609
  C      -0.088044     -0.946235      4.221940
  F       0.016905     -0.394996      5.460058
  C      -1.335163     -1.379581      3.790901
  C      -6.871571     -4.933945      4.104835
  C      -7.743659     -4.371147      2.944891
  C      -7.031131     -3.378021      2.086672
  S      -6.486553     -3.721033      0.552957
  C      -6.767225     -2.052653      2.668371
  O      -7.069224     -1.756413      3.827794
  C      -7.674654     -5.893083      4.971627
  C      -7.612034     -5.746051      6.362619
  C      -8.347578     -6.585080      7.201787
  C      -9.157638     -7.590336      6.672896
  C      -9.208510     -7.719883      5.289673
  F      -9.999160     -8.688827      4.748903
  C      -8.495141     -6.895477      4.430600
  C      -1.730401     -4.988477      6.093210
  C      -2.122575     -5.609574      7.463708
  C      -3.601322     -5.644416      7.689567
  S      -4.509110     -6.974266      7.304129
  C      -4.200046     -4.405205      8.227724
  O      -5.394122     -4.198211      8.422727
  C      -0.222189     -5.033286      5.840413
  C       0.275508     -4.473747      4.653175
  C       1.637517     -4.519668      4.359814
  C       2.539262     -5.119751      5.243584
  C       2.029043     -5.661280      6.414462
  F       2.883640     -6.244968      7.295554
  C       0.673968     -5.636221      6.730177
  H      -3.567377     -1.928319      2.739616
  H      -4.274752     -2.218173      0.496927
  H      -2.630067     -2.573375     -0.103145
  H      -3.453819      1.524384      0.877906
  H      -0.403233     -2.460670      0.696301
  H       1.794879     -1.706486      1.522664
  H       2.011294     -0.698686      3.810350
  H      -2.204027     -1.260000      4.440443
  H      -6.601674     -4.083849      4.736588
  H      -8.139266     -5.178891      2.317779
  H      -8.592572     -3.874046      3.443101
  H      -6.272277     -1.321773      1.993010
  H      -6.977295     -4.975107      6.803374
  H      -8.277907     -6.456816      8.283201
  H      -9.742546     -8.257470      7.306554
  H      -8.607248     -7.043305      3.356904
  H      -2.028956     -3.931136      6.112762
  H      -1.727164     -6.630418      7.539206
  H      -1.632045     -4.991052      8.234425
  H      -3.447272     -3.608387      8.461285
  H      -0.414226     -4.001042      3.951274
  H       2.003674     -4.073867      3.434093
  H       3.609084     -5.164719      5.038820
  H       0.350301     -6.089202      7.666162
  N      -4.254468     -3.264006      4.822551
  H      -4.614421     -2.434773      5.306068
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.362195543195
  N      -3.018360     -3.883627      2.284655
  C      -2.515298     -4.749970      1.215834
  C      -2.226300     -6.137785      1.758162
  N      -3.330170     -6.544221      2.654358
  C      -4.557049     -6.907803      1.915209
  C      -5.743303     -6.747551      2.843705
  N      -5.591480     -5.513848      3.622131
  Mo     -3.832022     -4.666354      3.895073
  N      -2.469055     -5.593851      4.979897
  C      -1.999142     -6.942784      4.656106
  C      -2.934632     -7.571288      3.645053
  H      -1.978438     -7.568378      5.564139
  H      -0.963816     -6.898570      4.273596
  H      -3.846605     -7.904242      4.157289
  H      -2.474540     -8.442697      3.148563
  H      -6.656539     -6.704435      2.231105
  H      -5.857719     -7.609794      3.523274
  H      -4.666993     -6.202023      1.080971
  H      -4.485501     -7.930654      1.507912
  H      -1.583178     -4.347183      0.793114
  H      -3.248462     -4.790115      0.391570
  H      -1.304198     -6.111523      2.352108
  H      -2.092825     -6.868876      0.942115
  C      -2.837130     -2.421101      2.074995
  C      -3.215996     -1.992179      0.634379
  C      -2.971203     -0.543158      0.348627
  S      -2.008563     -0.003081     -0.884674
  C      -3.666232      0.471807      1.172038
  O      -4.420839      0.203292      2.103860
  C      -1.444024     -1.977939      2.493560
  C      -0.320896     -2.095069      1.661796
  C       0.935994     -1.680500      2.108237
  C       1.101803     -1.142799      3.386733
  C      -0.022245     -1.031102      4.193913
  F       0.116413     -0.515471      5.443012
  C      -1.284621     -1.431528      3.774422
  C      -6.871827     -4.948737      4.121424
  C      -7.733097     -4.349859      2.974483
  C      -7.024306     -3.293475      2.190379
  S      -6.386102     -3.548426      0.675127
  C      -6.847956     -1.983033      2.837349
  O      -7.190860     -1.759525      4.001787
  C      -7.678132     -5.935728      4.952266
  C      -7.595435     -5.855200      6.347587
  C      -8.327624     -6.725310      7.156515
  C      -9.154236     -7.696352      6.592788
  C      -9.224017     -7.761833      5.205353
  F     -10.026693     -8.704169      4.629002
  C      -8.513205     -6.904938      4.376230
  C      -1.743730     -4.954722      6.093548
  C      -2.143633     -5.532468      7.482511
  C      -3.623626     -5.543939      7.709161
  S      -4.547252     -6.874399      7.366595
  C      -4.213890     -4.273150      8.179488
  O      -5.409734     -4.041508      8.339008
  C      -0.237135     -5.006075      5.843055
  C       0.254004     -4.512115      4.625180
  C       1.613526     -4.568055      4.328073
  C       2.520871     -5.107608      5.242243
  C       2.017766     -5.584285      6.445567
  F       2.878668     -6.120588      7.356109
  C       0.663251     -5.550839      6.762603
  H      -3.547225     -1.928768      2.745968
  H      -4.295426     -2.211497      0.520854
  H      -2.674849     -2.579121     -0.112366
  H      -3.414968      1.523800      0.904614
  H      -0.424989     -2.466401      0.640688
  H       1.800041     -1.765353      1.447023
  H       2.074473     -0.813424      3.754022
  H      -2.137995     -1.316680      4.442685
  H      -6.604306     -4.118797      4.782699
  H      -8.092956     -5.136151      2.297138
  H      -8.604173     -3.900124      3.477296
  H      -6.275502     -1.231284      2.251148
  H      -6.940602     -5.120907      6.814568
  H      -8.238883     -6.651886      8.240119
  H      -9.734719     -8.388799      7.202438
  H      -8.639078     -7.002919      3.297780
  H      -2.037651     -3.896504      6.083339
  H      -1.757030     -6.554223      7.591664
  H      -1.648276     -4.894203      8.235189
  H      -3.454241     -3.474059      8.384633
  H      -0.438782     -4.090273      3.901240
  H       1.972503     -4.178937      3.375813
  H       3.589394     -5.160270      5.035866
  H       0.344619     -5.952272      7.723494
  N      -4.264277     -3.252609      4.810410
  H      -4.627160     -2.419638      5.287078
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.362770797001
  N      -3.018528     -3.877027      2.292964
  C      -2.506293     -4.740846      1.226514
  C      -2.225218     -6.131548      1.767930
  N      -3.336300     -6.537782      2.656272
  C      -4.560313     -6.897576      1.911026
  C      -5.749648     -6.739258      2.834693
  N      -5.598087     -5.509553      3.618755
  Mo     -3.839378     -4.662060      3.898052
  N      -2.478880     -5.592827      4.983082
  C      -2.017651     -6.945245      4.664687
  C      -2.951268     -7.567861      3.648235
  H      -2.007966     -7.569099      5.573841
  H      -0.979861     -6.909569      4.289113
  H      -3.868604     -7.897023      4.154598
  H      -2.492771     -8.441420      3.153919
  H      -6.659399     -6.690958      2.217622
  H      -5.869636     -7.604128      3.509724
  H      -4.666305     -6.189569      1.077891
  H      -4.488601     -7.919774      1.501214
  H      -1.568404     -4.336615      0.814344
  H      -3.231876     -4.777430      0.394013
  H      -1.306788     -6.108886      2.368695
  H      -2.087621     -6.861151      0.951159
  C      -2.832563     -2.414592      2.086234
  C      -3.211414     -1.985571      0.646897
  C      -2.970163     -0.535848      0.363536
  S      -2.009361      0.006962     -0.869786
  C      -3.651070      0.477851      1.199892
  O      -4.435372      0.209687      2.107045
  C      -1.436151     -1.978920      2.500393
  C      -0.320035     -2.084110      1.657745
  C       0.941101     -1.678981      2.100155
  C       1.117273     -1.160443      3.384714
  C      -0.000676     -1.059444      4.202880
  F       0.147285     -0.559629      5.457937
  C      -1.266207     -1.452816      3.787980
  C      -6.879353     -4.945358      4.116609
  C      -7.745740     -4.352586      2.969193
  C      -7.032028     -3.320418      2.158567
  S      -6.427505     -3.609625      0.636355
  C      -6.811436     -2.007474      2.785788
  O      -7.150920     -1.751686      3.944483
  C      -7.679405     -5.931904      4.954661
  C      -7.591988     -5.846056      6.349412
  C      -8.317307     -6.717503      7.163608
  C      -9.141890     -7.694325      6.605603
  C      -9.216509     -7.763945      5.218927
  F     -10.018723     -8.708644      4.649269
  C      -8.512560     -6.906771      4.384502
  C      -1.747877     -4.955503      6.093674
  C      -2.141609     -5.544456      7.477923
  C      -3.621409     -5.565454      7.705212
  S      -4.537227     -6.901807      7.365017
  C      -4.216988     -4.301236      8.186428
  O      -5.412567     -4.078217      8.355267
  C      -0.240843     -5.003087      5.836981
  C       0.244735     -4.521863      4.611219
  C       1.605329     -4.567439      4.314522
  C       2.519100     -5.087167      5.234970
  C       2.021292     -5.551937      6.444278
  F       2.888251     -6.061998      7.361326
  C       0.666854     -5.526740      6.763021
  H      -3.539069     -1.919780      2.758582
  H      -4.293277     -2.206352      0.533085
  H      -2.668405     -2.571964     -0.102625
  H      -3.423068      1.530119      0.913396
  H      -0.433422     -2.438207      0.632530
  H       1.799630     -1.755102      1.431008
  H       2.092564     -0.837345      3.748682
  H      -2.114838     -1.346187      4.464465
  H      -6.611216     -4.112615      4.772962
  H      -8.123073     -5.143118      2.308680
  H      -8.605621     -3.883355      3.474532
  H      -6.277865     -1.259698      2.160151
  H      -6.942202     -5.102452      6.812166
  H      -8.226641     -6.638656      8.247542
  H      -9.718278     -8.386603      7.219467
  H      -8.641740     -7.008547      3.307081
  H      -2.044445     -3.897544      6.091618
  H      -1.749254     -6.564564      7.578881
  H      -1.649787     -4.909133      8.234602
  H      -3.461318     -3.500849      8.398101
  H      -0.453646     -4.112258      3.881797
  H       1.960550     -4.184398      3.357374
  H       3.588501     -5.130981      5.029126
  H       0.353841     -5.917434      7.730046
  N      -4.274472     -3.250992      4.816692
  H      -4.638005     -2.419756      5.294945
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.362543032033
  N      -3.005488     -3.877367      2.315580
  C      -2.480364     -4.738175      1.252812
  C      -2.214011     -6.133614      1.790985
  N      -3.337884     -6.537318      2.665257
  C      -4.558391     -6.885086      1.909451
  C      -5.753876     -6.725998      2.824440
  N      -5.598794     -5.505006      3.620784
  Mo     -3.837706     -4.665603      3.912422
  N      -2.482982     -5.608031      4.994904
  C      -2.038635     -6.966297      4.680778
  C      -2.971625     -7.575240      3.655878
  H      -2.046542     -7.589529      5.590123
  H      -0.997510     -6.945569      4.314413
  H      -3.897016     -7.896922      4.153227
  H      -2.518440     -8.451941      3.162122
  H      -6.656949     -6.663696      2.199088
  H      -5.888008     -7.595854      3.489972
  H      -4.654131     -6.172033      1.079538
  H      -4.489897     -7.905296      1.494147
  H      -1.534641     -4.333684      0.856246
  H      -3.194419     -4.768576      0.409256
  H      -1.302359     -6.119091      2.402831
  H      -2.071007     -6.860261      0.972486
  C      -2.834723     -2.414079      2.100683
  C      -3.213421     -2.004391      0.656949
  C      -2.993730     -0.553975      0.362493
  S      -2.056134     -0.007042     -0.886040
  C      -3.677316      0.456977      1.200040
  O      -4.420379      0.186121      2.140682
  C      -1.444917     -1.958770      2.514014
  C      -0.330238     -2.033808      1.666485
  C       0.923356     -1.604038      2.106907
  C       1.091472     -1.085764      3.392163
  C      -0.026173     -1.012866      4.214693
  F       0.112958     -0.510821      5.470535
  C      -1.282878     -1.434563      3.803064
  C      -6.881201     -4.931713      4.107272
  C      -7.744173     -4.347257      2.951908
  C      -7.018522     -3.349015      2.110518
  S      -6.456994     -3.682048      0.581413
  C      -6.754320     -2.029954      2.706205
  O      -7.064657     -1.742675      3.865647
  C      -7.685953     -5.908242      4.952691
  C      -7.609693     -5.803863      6.346667
  C      -8.340234     -6.666705      7.166095
  C      -9.159518     -7.651905      6.614046
  C      -9.224329     -7.737873      5.228054
  F     -10.023356     -8.687561      4.664987
  C      -8.515210     -6.890210      4.388194
  C      -1.737561     -4.977185      6.099726
  C      -2.112158     -5.578558      7.482553
  C      -3.589429     -5.628972      7.720502
  S      -4.477403     -6.991672      7.412935
  C      -4.205691     -4.375465      8.203685
  O      -5.403381     -4.175374      8.381939
  C      -0.232409     -5.025194      5.826524
  C       0.239169     -4.577012      4.582232
  C       1.598561     -4.616878      4.276968
  C       2.525066     -5.101552      5.204981
  C       2.040727     -5.535576      6.430316
  F       2.919381     -6.006446      7.353642
  C       0.688684     -5.514090      6.759989
  H      -3.548479     -1.921956      2.766424
  H      -4.294877     -2.243013      0.540433
  H      -2.658008     -2.590494     -0.087852
  H      -3.422714      1.509841      0.938529
  H      -0.440782     -2.381105      0.639731
  H       1.781073     -1.658677      1.435282
  H       2.059783     -0.741666      3.753949
  H      -2.132930     -1.347398      4.481921
  H      -6.612427     -4.094043      4.755900
  H      -8.141055     -5.144045      2.312539
  H      -8.591694     -3.850563      3.452779
  H      -6.238777     -1.300887      2.045186
  H      -6.970030     -5.047150      6.804950
  H      -8.259981     -6.572405      8.250088
  H      -9.741009     -8.336442      7.232147
  H      -8.636717     -7.004649      3.311318
  H      -2.033913     -3.918825      6.110051
  H      -1.700020     -6.591419      7.575952
  H      -1.628087     -4.938277      8.239419
  H      -3.465174     -3.558230      8.402259
  H      -0.469738     -4.191520      3.846508
  H       1.943176     -4.254631      3.307086
  H       3.593724     -5.139769      4.992736
  H       0.387852     -5.879891      7.740667
  N      -4.270232     -3.258008      4.837912
  H      -4.631189     -2.428611      5.320656
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.362992608106
  N      -3.006560     -3.879142      2.306691
  C      -2.478241     -4.746166      1.250531
  C      -2.215687     -6.139077      1.796705
  N      -3.342942     -6.535683      2.668973
  C      -4.561298     -6.882051      1.909031
  C      -5.759667     -6.718013      2.819747
  N      -5.602828     -5.498567      3.618506
  Mo     -3.842290     -4.657688      3.906420
  N      -2.492441     -5.596622      4.996983
  C      -2.052638     -6.959170      4.693212
  C      -2.982869     -7.569745      3.666157
  H      -2.070137     -7.577237      5.606097
  H      -1.008990     -6.945875      4.333427
  H      -3.911019     -7.886530      4.160853
  H      -2.530271     -8.450045      3.178358
  H      -6.660925     -6.652218      2.191746
  H      -5.898609     -7.587905      3.484412
  H      -4.652115     -6.170495      1.077128
  H      -4.493958     -7.903212      1.495863
  H      -1.530264     -4.345029      0.857284
  H      -3.187638     -4.779837      0.403857
  H      -1.306404     -6.123255      2.411487
  H      -2.071491     -6.870216      0.982479
  C      -2.824193     -2.417524      2.088580
  C      -3.213673     -2.005430      0.648207
  C      -2.984112     -0.557771      0.346599
  S      -2.061973     -0.024090     -0.919482
  C      -3.646645      0.463386      1.189031
  O      -4.405499      0.204663      2.120301
  C      -1.425340     -1.976657      2.487900
  C      -0.323429     -2.050713      1.623741
  C       0.940934     -1.640819      2.052899
  C       1.132980     -1.145854      3.344110
  C       0.027815     -1.073703      4.183220
  F       0.190738     -0.594470      5.444857
  C      -1.239491     -1.474071      3.782544
  C      -6.882773     -4.934475      4.121415
  C      -7.748118     -4.324386      2.981775
  C      -7.028162     -3.293525      2.174872
  S      -6.440968     -3.576630      0.644988
  C      -6.789661     -1.987906      2.809736
  O      -7.113762     -1.738592      3.974214
  C      -7.682759     -5.931115      4.947295
  C      -7.588023     -5.868845      6.342790
  C      -8.310143     -6.754003      7.145354
  C      -9.139004     -7.720173      6.574708
  C      -9.221361     -7.765140      5.187543
  F     -10.028548     -8.697606      4.606379
  C      -8.520374     -6.894660      4.364322
  C      -1.753546     -4.960998      6.103494
  C      -2.132971     -5.558765      7.487210
  C      -3.611645     -5.602998      7.721529
  S      -4.504960     -6.963320      7.418999
  C      -4.225772     -4.342854      8.190233
  O      -5.424125     -4.136789      8.359158
  C      -0.247287     -5.001366      5.837789
  C       0.229003     -4.558466      4.593708
  C       1.590133     -4.591100      4.296892
  C       2.514075     -5.060709      5.234364
  C       2.025436     -5.487929      6.460683
  F       2.901632     -5.948749      7.393158
  C       0.671212     -5.473897      6.781288
  H      -3.526575     -1.918700      2.761778
  H      -4.296711     -2.234398      0.542665
  H      -2.672705     -2.597370     -0.100089
  H      -3.407532      1.513116      0.902015
  H      -0.452237     -2.381667      0.593059
  H       1.788456     -1.693101      1.367750
  H       2.110353     -0.818280      3.697802
  H      -2.078399     -1.390077      4.474836
  H      -6.611902     -4.111223      4.788031
  H      -8.135938     -5.105872      2.317440
  H      -8.601258     -3.850419      3.494427
  H      -6.262846     -1.238523      2.180729
  H      -6.938212     -5.130419      6.815064
  H      -8.214645     -6.693292      8.230238
  H      -9.713593     -8.421981      7.179527
  H      -8.654628     -6.977509      3.285935
  H      -2.053896     -3.903886      6.109871
  H      -1.722804     -6.572118      7.585557
  H      -1.650091     -4.917037      8.243967
  H      -3.483031     -3.527060      8.387658
  H      -0.477021     -4.182901      3.852367
  H       1.938115     -4.235723      3.326450
  H       3.583985     -5.093832      5.028689
  H       0.366833     -5.834170      7.762939
  N      -4.274483     -3.244282      4.823572
  H      -4.635218     -2.411482      5.301038
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.363030226167
  N      -3.005224     -3.879747      2.304593
  C      -2.465787     -4.750269      1.256633
  C      -2.212635     -6.142813      1.808273
  N      -3.347878     -6.533121      2.672508
  C      -4.562310     -6.875507      1.904659
  C      -5.766791     -6.707544      2.807209
  N      -5.608307     -5.493538      3.613844
  Mo     -3.848930     -4.651708      3.902984
  N      -2.505662     -5.589695      5.001064
  C      -2.073308     -6.957053      4.708155
  C      -2.998732     -7.565850      3.675057
  H      -2.106836     -7.570121      5.623873
  H      -1.025745     -6.953553      4.359417
  H      -3.931771     -7.877661      4.163457
  H      -2.546466     -8.449390      3.192834
  H      -6.663141     -6.633139      2.172859
  H      -5.915794     -7.579643      3.466715
  H      -4.644966     -6.164439      1.071495
  H      -4.495856     -7.896938      1.492117
  H      -1.512207     -4.350933      0.875207
  H      -3.164147     -4.784525      0.401210
  H      -1.308678     -6.129043      2.430667
  H      -2.064184     -6.876414      0.997076
  C      -2.815036     -2.419612      2.083528
  C      -3.207597     -2.008395      0.644160
  C      -2.982678     -0.560992      0.339432
  S      -2.083192     -0.026832     -0.942741
  C      -3.635172      0.460489      1.189530
  O      -4.381888      0.202314      2.130610
  C      -1.411711     -1.989015      2.478368
  C      -0.315806     -2.058777      1.606370
  C       0.954418     -1.664671      2.033691
  C       1.157779     -1.189699      3.330614
  C       0.058040     -1.120783      4.177314
  F       0.232235     -0.661459      5.444883
  C      -1.214418     -1.506251      3.778965
  C      -6.885798     -4.934457      4.128645
  C      -7.754274     -4.308260      3.000717
  C      -7.033639     -3.272391      2.200312
  S      -6.449509     -3.546693      0.667617
  C      -6.783836     -1.974426      2.846179
  O      -7.104908     -1.732328      4.013204
  C      -7.681159     -5.942761      4.944645
  C      -7.560130     -5.915486      6.339384
  C      -8.274335     -6.814896      7.133122
  C      -9.121401     -7.760220      6.554404
  C      -9.229390     -7.770585      5.168254
  F     -10.054074     -8.682769      4.579640
  C      -8.536113     -6.885841      4.353642
  C      -1.767491     -4.950695      6.105614
  C      -2.142625     -5.549346      7.490364
  C      -3.621365     -5.595156      7.728218
  S      -4.513409     -6.961000      7.447201
  C      -4.237687     -4.329450      8.178906
  O      -5.436597     -4.123571      8.344889
  C      -0.261402     -4.982003      5.836863
  C       0.209718     -4.553514      4.585783
  C       1.570827     -4.575602      4.288460
  C       2.500401     -5.019623      5.232572
  C       2.017091     -5.432744      6.465966
  F       2.898538     -5.871188      7.404369
  C       0.662948     -5.428630      6.787281
  H      -3.511817     -1.916115      2.758983
  H      -4.290746     -2.238452      0.541379
  H      -2.669315     -2.600422     -0.105350
  H      -3.393407      1.509957      0.903977
  H      -0.453680     -2.375463      0.572229
  H       1.797528     -1.713676      1.342742
  H       2.139781     -0.874604      3.683198
  H      -2.048350     -1.428023      4.477906
  H      -6.610856     -4.120626      4.805195
  H      -8.148757     -5.081429      2.330375
  H      -8.602604     -3.835972      3.522705
  H      -6.256657     -1.222147      2.220611
  H      -6.895268     -5.194377      6.817630
  H      -8.157878     -6.782175      8.217122
  H      -9.690200     -8.472477      7.152405
  H      -8.690190     -6.941249      3.276128
  H      -2.073097     -3.895076      6.112781
  H      -1.728598     -6.560925      7.590284
  H      -1.661537     -4.905188      8.246255
  H      -3.496301     -3.510362      8.368057
  H      -0.500223     -4.194778      3.840771
  H       1.914417     -4.232494      3.312165
  H       3.570384     -5.044754      5.026516
  H       0.363470     -5.777433      7.774535
  N      -4.282325     -3.235138      4.814878
  H      -4.643406     -2.400675      5.289307
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.363090858648
  N      -2.995211     -3.880958      2.316761
  C      -2.438246     -4.754884      1.280045
  C      -2.202551     -6.148978      1.835750
  N      -3.351425     -6.529986      2.685211
  C      -4.560056     -6.861196      1.904062
  C      -5.774142     -6.687044      2.793515
  N      -5.610941     -5.485263      3.617015
  Mo     -3.851390     -4.646298      3.911442
  N      -2.519561     -5.590001      5.017162
  C      -2.103511     -6.965088      4.736908
  C      -3.022123     -7.565137      3.691872
  H      -2.165805     -7.572658      5.654646
  H      -1.049846     -6.978989      4.406896
  H      -3.963488     -7.869200      4.168742
  H      -2.572143     -8.452778      3.215048
  H      -6.661352     -6.593578      2.148261
  H      -5.942739     -7.564382      3.441231
  H      -4.628105     -6.148553      1.070823
  H      -4.497134     -7.882068      1.489547
  H      -1.475696     -4.357976      0.919075
  H      -3.118461     -4.787176      0.410564
  H      -1.307446     -6.142319      2.470641
  H      -2.048396     -6.884065      1.027012
  C      -2.807765     -2.421842      2.084053
  C      -3.211977     -2.024181      0.644676
  C      -2.997922     -0.579583      0.321301
  S      -2.141952     -0.056197     -0.994733
  C      -3.624176      0.451045      1.180429
  O      -4.360586      0.204137      2.132371
  C      -1.401667     -1.987958      2.465653
  C      -0.317305     -2.039407      1.578440
  C       0.956154     -1.642548      1.994444
  C       1.172962     -1.181890      3.294301
  C       0.083718     -1.129798      4.155764
  F       0.271610     -0.685850      5.426899
  C      -1.190849     -1.519130      3.769499
  C      -6.887212     -4.927704      4.137989
  C      -7.751199     -4.284692      3.016965
  C      -7.024918     -3.245861      2.225042
  S      -6.433013     -3.517107      0.694681
  C      -6.773392     -1.951336      2.876138
  O      -7.083075     -1.717835      4.048361
  C      -7.684310     -5.947727      4.937316
  C      -7.540807     -5.962870      6.330073
  C      -8.252446     -6.877826      7.108105
  C      -9.119776     -7.795705      6.515551
  C      -9.250002     -7.763756      5.131572
  F     -10.093883     -8.649762      4.529821
  C      -8.558778     -6.863422      4.332259
  C      -1.775587     -4.952855      6.118624
  C      -2.137390     -5.555782      7.505548
  C      -3.614397     -5.614699      7.755475
  S      -4.492712     -6.999552      7.529730
  C      -4.242362     -4.342769      8.171532
  O      -5.443076     -4.144766      8.334363
  C      -0.270713     -4.978205      5.839977
  C       0.192083     -4.580560      4.575740
  C       1.552314     -4.594270      4.274461
  C       2.490092     -4.999175      5.227602
  C       2.015382     -5.383272      6.473933
  F       2.904329     -5.788123      7.420400
  C       0.662218     -5.386141      6.799480
  H      -3.499813     -1.914184      2.761541
  H      -4.295303     -2.259054      0.551984
  H      -2.679394     -2.621433     -0.104041
  H      -3.399119      1.497022      0.869689
  H      -0.467661     -2.344862      0.542356
  H       1.790622     -1.677753      1.292273
  H       2.157489     -0.864882      3.638466
  H      -2.016049     -1.456737      4.480012
  H      -6.610469     -4.124441      4.826552
  H      -8.149253     -5.049898      2.339479
  H      -8.597117     -3.812697      3.542909
  H      -6.230209     -1.204291      2.258139
  H      -6.861302     -5.262946      6.818755
  H      -8.117862     -6.879075      8.190327
  H      -9.687017     -8.519201      7.101323
  H      -8.729678     -6.885225      3.255933
  H      -2.084740     -3.898255      6.132054
  H      -1.710173     -6.561619      7.606472
  H      -1.661262     -4.905174      8.259145
  H      -3.509534     -3.510204      8.333206
  H      -0.523430     -4.247818      3.825689
  H       1.889069     -4.275238      3.287750
  H       3.559513     -5.017956      5.018484
  H       0.370608     -5.711946      7.796788
  N      -4.282933     -3.227318      4.820543
  H      -4.642460     -2.391306      5.293776
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.363145598473
  N      -2.994240     -3.884107      2.313440
  C      -2.441040     -4.761514      1.277276
  C      -2.210229     -6.156174      1.834039
  N      -3.358421     -6.531823      2.686784
  C      -4.569549     -6.862178      1.909625
  C      -5.780898     -6.682532      2.801118
  N      -5.612638     -5.479611      3.621268
  Mo     -3.850412     -4.644227      3.911192
  N      -2.520626     -5.590577      5.017634
  C      -2.109717     -6.967637      4.738874
  C      -3.029995     -7.566322      3.694342
  H      -2.176175     -7.574033      5.657159
  H      -1.055762     -6.985327      4.410384
  H      -3.971688     -7.868412      4.172114
  H      -2.582004     -8.455225      3.217975
  H      -6.669036     -6.587969      2.157465
  H      -5.950584     -7.557708      3.451554
  H      -4.637964     -6.152545      1.073781
  H      -4.510261     -7.884794      1.498703
  H      -1.477396     -4.368107      0.915152
  H      -3.122071     -4.792209      0.408066
  H      -1.313387     -6.153342      2.466757
  H      -2.061147     -6.892628      1.025606
  C      -2.806175     -2.425210      2.075850
  C      -3.197419     -2.034261      0.631209
  C      -2.979098     -0.591594      0.301891
  S      -2.106064     -0.077446     -1.006363
  C      -3.617029      0.446022      1.144268
  O      -4.359392      0.207378      2.093628
  C      -1.404113     -1.984862      2.464533
  C      -0.314339     -2.034192      1.583779
  C       0.953939     -1.625785      2.004084
  C       1.160210     -1.156289      3.302368
  C       0.065702     -1.106655      4.157591
  F       0.243096     -0.652995      5.426905
  C      -1.204206     -1.506102      3.766408
  C      -6.888043     -4.921114      4.144365
  C      -7.753157     -4.274418      3.026007
  C      -7.027979     -3.235545      2.233312
  S      -6.446018     -3.505061      0.698660
  C      -6.772921     -1.942159      2.884242
  O      -7.075322     -1.710315      4.058790
  C      -7.684271     -5.944799      4.940238
  C      -7.539073     -5.966240      6.332662
  C      -8.248196     -6.886082      7.107298
  C      -9.115011     -7.802523      6.511431
  C      -9.246831     -7.764324      5.127854
  F     -10.090152     -8.648249      4.523405
  C      -8.557941     -6.859192      4.331874
  C      -1.773836     -4.957885      6.120311
  C      -2.130566     -5.569328      7.504369
  C      -3.606517     -5.631981      7.758589
  S      -4.481887     -7.020326      7.543186
  C      -4.234836     -4.360981      8.176883
  O      -5.434984     -4.164642      8.344374
  C      -0.268870     -4.981400      5.839864
  C       0.195797     -4.565920      4.582164
  C       1.556704     -4.576197      4.282763
  C       2.493153     -4.995927      5.230964
  C       2.016625     -5.397126      6.470983
  F       2.904021     -5.813365      7.413193
  C       0.663103     -5.403243      6.794741
  H      -3.503619     -1.915349      2.745725
  H      -4.280291     -2.269223      0.528263
  H      -2.657458     -2.635588     -0.109658
  H      -3.379507      1.489406      0.833947
  H      -0.456954     -2.346491      0.548914
  H       1.792524     -1.659088      1.306727
  H       2.140429     -0.830275      3.649996
  H      -2.034345     -1.443245      4.471450
  H      -6.610483     -4.120209      4.835019
  H      -8.153995     -5.037262      2.348017
  H      -8.597465     -3.802027      3.554484
  H      -6.243674     -1.190355      2.259962
  H      -6.862095     -5.265434      6.824072
  H      -8.112880     -6.891418      8.189641
  H      -9.680896     -8.529269      7.094561
  H      -8.728865     -6.877318      3.255511
  H      -2.084233     -3.903670      6.140937
  H      -1.700886     -6.574594      7.598795
  H      -1.654221     -4.922058      8.260646
  H      -3.503134     -3.526342      8.332286
  H      -0.518770     -4.220825      3.836068
  H       1.895309     -4.242162      3.301665
  H       3.562945     -5.011706      5.023062
  H       0.370235     -5.742188      7.787323
  N      -4.276754     -3.222745      4.818354
  H      -4.633410     -2.385264      5.290918
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.363168268433
  N      -2.995722     -3.884696      2.314845
  C      -2.438911     -4.762150      1.280434
  C      -2.209708     -6.156708      1.837943
  N      -3.358706     -6.532341      2.689460
  C      -4.569260     -6.863813      1.911902
  C      -5.781323     -6.684722      2.802794
  N      -5.614159     -5.481914      3.623301
  Mo     -3.853150     -4.644291      3.912327
  N      -2.524262     -5.588513      5.020881
  C      -2.112447     -6.966053      4.743641
  C      -3.030171     -7.566356      3.697341
  H      -2.180804     -7.572439      5.662036
  H      -1.057824     -6.982632      4.417444
  H      -3.971963     -7.870816      4.173442
  H      -2.579603     -8.454152      3.221381
  H      -6.668957     -6.590085      2.158628
  H      -5.951183     -7.560096      3.452984
  H      -4.637650     -6.155007      1.075295
  H      -4.509106     -7.886835      1.501948
  H      -1.474181     -4.368647      0.921272
  H      -3.117105     -4.792690      0.408980
  H      -1.313480     -6.154840      2.471813
  H      -2.059968     -6.893189      1.029622
  C      -2.807650     -2.425867      2.078347
  C      -3.187897     -2.032701      0.631570
  C      -2.968891     -0.589190      0.306782
  S      -2.087901     -0.071353     -0.994858
  C      -3.611860      0.445996      1.148441
  O      -4.354579      0.204492      2.096803
  C      -1.409115     -1.985321      2.480139
  C      -0.309489     -2.040028      1.612076
  C       0.954464     -1.631443      2.044981
  C       1.146925     -1.157203      3.343624
  C       0.043265     -1.103364      4.186483
  F       0.207382     -0.645054      5.455839
  C      -1.222909     -1.502060      3.782474
  C      -6.890696     -4.923473      4.144090
  C      -7.754455     -4.277944      3.024160
  C      -7.027504     -3.243422      2.227667
  S      -6.446899     -3.520928      0.693716
  C      -6.769025     -1.948294      2.873240
  O      -7.071025     -1.711065      4.046874
  C      -7.686461     -5.947889      4.940049
  C      -7.535101     -5.974275      6.331741
  C      -8.241646     -6.895949      7.106510
  C      -9.112425     -7.809180      6.511438
  C      -9.250474     -7.766073      5.128650
  F     -10.097463     -8.647035      4.524941
  C      -8.564031     -6.859115      4.332629
  C      -1.770337     -4.950539      6.115516
  C      -2.124155     -5.550377      7.504579
  C      -3.599951     -5.607238      7.760879
  S      -4.476815     -6.998221      7.571904
  C      -4.227478     -4.327710      8.154141
  O      -5.427498     -4.127922      8.318309
  C      -0.267194     -4.980736      5.825727
  C       0.187883     -4.578779      4.560246
  C       1.545783     -4.597679      4.248167
  C       2.489041     -5.012536      5.191790
  C       2.022083     -5.400792      6.439816
  F       2.916492     -5.810528      7.378491
  C       0.671436     -5.398840      6.775698
  H      -3.510744     -1.916634      2.742966
  H      -4.269804     -2.267415      0.520087
  H      -2.641760     -2.632068     -0.106445
  H      -3.369457      1.490195      0.844611
  H      -0.440451     -2.358045      0.577404
  H       1.800874     -1.669100      1.357584
  H       2.123611     -0.831146      3.700883
  H      -2.060679     -1.434776      4.477886
  H      -6.614286     -4.121873      4.834562
  H      -8.156839     -5.041516      2.348044
  H      -8.597768     -3.802340      3.551328
  H      -6.244984     -1.197352      2.243536
  H      -6.856024     -5.275080      6.822701
  H      -8.101601     -6.904761      8.188241
  H      -9.676779     -8.537062      7.094629
  H      -8.738967     -6.874470      3.256867
  H      -2.077842     -3.895299      6.129425
  H      -1.696654     -6.555737      7.606743
  H      -1.645448     -4.897868      8.255017
  H      -3.494665     -3.492786      8.302432
  H      -0.532609     -4.240772      3.816176
  H       1.876467     -4.274641      3.260317
  H       3.556875     -5.034265      4.974424
  H       0.386309     -5.727733      7.773828
  N      -4.281261     -3.223001      4.818469
  H      -4.639330     -2.385873      5.290571
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.363187746190
  N      -2.993651     -3.885858      2.315089
  C      -2.434091     -4.764509      1.282893
  C      -2.208142     -6.159281      1.841635
  N      -3.358908     -6.532786      2.691560
  C      -4.568510     -6.863018      1.912259
  C      -5.781997     -6.682387      2.801150
  N      -5.613799     -5.481602      3.624430
  Mo     -3.853059     -4.643477      3.912746
  N      -2.528363     -5.588273      5.025424
  C      -2.119401     -6.967637      4.750941
  C      -3.033628     -7.566773      3.700515
  H      -2.194814     -7.573503      5.669284
  H      -1.063147     -6.986780      4.430403
  H      -3.977034     -7.871555      4.172994
  H      -2.581523     -8.454389      3.225721
  H      -6.668137     -6.584342      2.155466
  H      -5.955190     -7.558488      3.449424
  H      -4.634293     -6.154909      1.074943
  H      -4.509020     -7.886346      1.503104
  H      -1.467807     -4.371991      0.927032
  H      -3.109035     -4.794657      0.409099
  H      -1.312791     -6.159693      2.476717
  H      -2.058713     -6.896185      1.033610
  C      -2.806585     -2.426925      2.077885
  C      -3.189924     -2.033135      0.632433
  C      -2.974153     -0.589029      0.307924
  S      -2.103889     -0.068938     -1.000042
  C      -3.611906      0.444937      1.155337
  O      -4.346962      0.202049      2.109164
  C      -1.407840     -1.983921      2.476838
  C      -0.309761     -2.038760      1.606850
  C       0.954669     -1.628532      2.036769
  C       1.149382     -1.153077      3.334612
  C       0.047437     -1.099753      4.179696
  F       0.213924     -0.640331      5.448325
  C      -1.219399     -1.499523      3.778494
  C      -6.890484     -4.923306      4.145735
  C      -7.753427     -4.274470      3.027454
  C      -7.026212     -3.241119      2.229632
  S      -6.448693     -3.521579      0.694834
  C      -6.765352     -1.945791      2.873128
  O      -7.062502     -1.707810      4.047995
  C      -7.685869     -5.950449      4.938852
  C      -7.521236     -5.991704      6.328705
  C      -8.224444     -6.918008      7.101018
  C      -9.105763     -7.820654      6.505330
  C      -9.257552     -7.762319      5.124555
  F     -10.114920     -8.632882      4.520236
  C      -8.574169     -6.850762      4.330982
  C      -1.772423     -4.950135      6.119120
  C      -2.125530     -5.548412      7.508499
  C      -3.601553     -5.600960      7.765881
  S      -4.479108     -6.994609      7.603284
  C      -4.228263     -4.314901      8.139563
  O      -5.429243     -4.109479      8.289235
  C      -0.269632     -4.981000      5.828681
  C       0.186438     -4.574047      4.565321
  C       1.544358     -4.594571      4.253462
  C       2.486591     -5.015103      5.195440
  C       2.018731     -5.407208      6.441925
  F       2.912095     -5.822390      7.379298
  C       0.668061     -5.404336      6.777281
  H      -3.509034     -1.918670      2.743939
  H      -4.271916     -2.268511      0.523711
  H      -2.645026     -2.631020     -0.107611
  H      -3.374515      1.489583      0.849021
  H      -0.442314     -2.358836      0.572948
  H       1.799735     -1.665899      1.347599
  H       2.126493     -0.825714      3.689657
  H      -2.055849     -1.431726      4.475421
  H      -6.613674     -4.123830      4.838699
  H      -8.157927     -5.036799      2.351017
  H      -8.595204     -3.797557      3.555807
  H      -6.241779     -1.196120      2.241539
  H      -6.834519     -5.300376      6.820035
  H      -8.073698     -6.938541      8.181060
  H      -9.668037     -8.551706      7.086602
  H      -8.759473     -6.854763      3.256833
  H      -2.079631     -3.894787      6.132600
  H      -1.699985     -6.554427      7.612329
  H      -1.645446     -4.895916      8.258318
  H      -3.495435     -3.477245      8.271884
  H      -0.533199     -4.231329      3.822789
  H       1.875891     -4.268168      3.267285
  H       3.554382     -5.037928      4.978090
  H       0.382186     -5.736599      7.774143
  N      -4.281434     -3.221530      4.817128
  H      -4.640056     -2.384241      5.288650
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.363192445838
  N      -2.989559     -3.888937      2.315383
  C      -2.426543     -4.770604      1.287552
  C      -2.206250     -6.165162      1.849585
  N      -3.360442     -6.533704      2.696905
  C      -4.569005     -6.860924      1.914895
  C      -5.784184     -6.676466      2.800857
  N      -5.613232     -5.478249      3.627516
  Mo     -3.851946     -4.641306      3.914289
  N      -2.533834     -5.587690      5.033004
  C      -2.130935     -6.970177      4.763447
  C      -3.041452     -7.567300      3.708197
  H      -2.216177     -7.574285      5.682198
  H      -1.072657     -6.994754      4.450271
  H      -3.987633     -7.870641      4.175788
  H      -2.588484     -8.455813      3.235932
  H      -6.668277     -6.573258      2.153148
  H      -5.962771     -7.553060      3.446930
  H      -4.630260     -6.153686      1.076558
  H      -4.511663     -7.884859      1.506956
  H      -1.457755     -4.380370      0.935936
  H      -3.096984     -4.800853      0.410402
  H      -1.312506     -6.168538      2.486908
  H      -2.057355     -6.903632      1.042829
  C      -2.805465     -2.430501      2.073540
  C      -3.190044     -2.043126      0.626969
  C      -2.974853     -0.600562      0.294766
  S      -2.112329     -0.087556     -1.021099
  C      -3.606579      0.438494      1.140730
  O      -4.337215      0.201610      2.099337
  C      -1.407784     -1.980814      2.469120
  C      -0.310963     -2.035334      1.597532
  C       0.952834     -1.619266      2.023517
  C       1.148227     -1.138022      3.319136
  C       0.047504     -1.084967      4.165870
  F       0.214718     -0.619890      5.432365
  C      -1.218759     -1.490626      3.768510
  C      -6.889440     -4.920116      4.150828
  C      -7.749558     -4.261791      3.036406
  C      -7.020971     -3.223765      2.245623
  S      -6.440295     -3.497277      0.710439
  C      -6.760705     -1.932313      2.896118
  O      -7.055798     -1.701867      4.073181
  C      -7.685415     -5.953199      4.935860
  C      -7.505604     -6.018129      6.322975
  C      -8.205265     -6.953213      7.087930
  C      -9.098859     -7.840670      6.487573
  C      -9.266303     -7.758191      5.109898
  F     -10.135814     -8.613506      4.501111
  C      -8.586125     -6.837834      4.323549
  C      -1.775029     -4.950260      6.126062
  C      -2.124954     -5.549974      7.515007
  C      -3.600917     -5.602112      7.775501
  S      -4.474210     -7.001706      7.648205
  C      -4.230941     -4.310507      8.124932
  O      -5.432192     -4.106798      8.274468
  C      -0.272950     -4.980454      5.833489
  C       0.183551     -4.562827      4.573927
  C       1.541398     -4.583952      4.261584
  C       2.482937     -5.014996      5.199405
  C       2.014681     -5.416435      6.442673
  F       2.907246     -5.842449      7.375916
  C       0.664181     -5.413535      6.778272
  H      -3.509069     -1.921998      2.738136
  H      -4.272423     -2.278502      0.520761
  H      -2.646163     -2.644309     -0.111244
  H      -3.372850      1.481147      0.824916
  H      -0.444190     -2.359998      0.565110
  H       1.796748     -1.656058      1.332746
  H       2.124785     -0.805715      3.671161
  H      -2.054285     -1.422053      4.466449
  H      -6.611794     -4.126299      4.850083
  H      -8.154243     -5.018602      2.353827
  H      -8.591278     -3.787437      3.567148
  H      -6.236080     -1.179485      2.269270
  H      -6.810541     -5.337647      6.817846
  H      -8.042471     -6.992193      8.165668
  H      -9.658982     -8.577932      7.063083
  H      -8.783210     -6.823801      3.251561
  H      -2.082578     -3.895017      6.140852
  H      -1.699512     -6.556029      7.618482
  H      -1.643950     -4.898186      8.265074
  H      -3.499170     -3.472389      8.259917
  H      -0.535366     -4.210661      3.835334
  H       1.873481     -4.249509      3.278585
  H       3.550555     -5.038499      4.981330
  H       0.377904     -5.753693      7.772432
  N      -4.279168     -3.217329      4.815201
  H      -4.637807     -2.379134      5.285230
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.363205404249
  N      -2.990459     -3.888732      2.316685
  C      -2.425223     -4.770813      1.290798
  C      -2.205932     -6.164787      1.854350
  N      -3.361719     -6.532772      2.699777
  C      -4.569800     -6.859500      1.916513
  C      -5.785282     -6.675371      2.802021
  N      -5.615016     -5.476741      3.628492
  Mo     -3.853919     -4.639852      3.915538
  N      -2.536196     -5.585555      5.035011
  C      -2.133843     -6.968292      4.766685
  C      -3.044253     -7.566080      3.711728
  H      -2.218105     -7.571776      5.685899
  H      -1.075685     -6.993244      4.453026
  H      -3.990925     -7.869104      4.178570
  H      -2.590936     -8.454940      3.240417
  H      -6.669368     -6.572784      2.154204
  H      -5.963594     -7.551902      3.448274
  H      -4.630524     -6.151623      1.078571
  H      -4.512306     -7.883344      1.508097
  H      -1.455638     -4.380814      0.940702
  H      -3.094050     -4.801713      0.412253
  H      -1.313352     -6.167430      2.493436
  H      -2.055456     -6.903851      1.048402
  C      -2.806315     -2.430828      2.074225
  C      -3.181132     -2.046511      0.624127
  C      -2.961231     -0.605204      0.289527
  S      -2.084332     -0.097671     -1.019115
  C      -3.599995      0.437214      1.125821
  O      -4.341912      0.204389      2.076826
  C      -1.411445     -1.981010      2.479073
  C      -0.308001     -2.038179      1.616004
  C       0.952935     -1.622893      2.051038
  C       1.138773     -1.139089      3.347142
  C       0.031447     -1.082690      4.185023
  F       0.189128     -0.614831      5.451726
  C      -1.231977     -1.488266      3.778740
  C      -6.891692     -4.919885      4.151561
  C      -7.751676     -4.261649      3.036989
  C      -7.022895     -3.221850      2.248594
  S      -6.438482     -3.492691      0.714296
  C      -6.763444     -1.931706      2.901982
  O      -7.060751     -1.703629      4.078926
  C      -7.686274     -5.954934      4.935474
  C      -7.507906     -6.019806      6.322816
  C      -8.205707     -6.957203      7.086572
  C      -9.095812     -7.847315      6.484698
  C      -9.261650     -7.764907      5.106888
  F     -10.127788     -8.622359      4.496698
  C      -8.583327     -6.842239      4.321732
  C      -1.773207     -4.945529      6.123732
  C      -2.119475     -5.540880      7.515262
  C      -3.594740     -5.591340      7.780651
  S      -4.467860     -6.991782      7.664206
  C      -4.224079     -4.298038      8.125467
  O      -5.425798     -4.091413      8.266238
  C      -0.272587     -4.979352      5.824171
  C       0.176855     -4.567227      4.560167
  C       1.532548     -4.592698      4.238944
  C       2.478981     -5.023404      5.172158
  C       2.017647     -5.420106      6.419578
  F       2.915233     -5.845999      7.348168
  C       0.669291     -5.412543      6.764053
  H      -3.514564     -1.921347      2.733008
  H      -4.263121     -2.280474      0.511259
  H      -2.633108     -2.650525     -0.108684
  H      -3.361679      1.478442      0.808873
  H      -0.433495     -2.364109      0.583057
  H       1.802172     -1.662127      1.367017
  H       2.112915     -0.807160      3.705985
  H      -2.072753     -1.417516      4.470100
  H      -6.615283     -4.126266      4.851464
  H      -8.154997     -5.017587      2.352798
  H      -8.594477     -3.788853      3.567542
  H      -6.238050     -1.177347      2.277574
  H      -6.816386     -5.336402      6.818998
  H      -8.044461     -6.995621      8.164716
  H      -9.654476     -8.586387      7.059250
  H      -8.778877     -6.828808      3.249494
  H      -2.078842     -3.889690      6.135445
  H      -1.695605     -6.547429      7.619846
  H      -1.634937     -4.888304      8.262294
  H      -3.492691     -3.458059      8.249594
  H      -0.546056     -4.216205      3.824712
  H       1.858949     -4.262267      3.252352
  H       3.545130     -5.050558      4.947289
  H       0.388447     -5.749098      7.760940
  N      -4.281855     -3.215708      4.815859
  H      -4.641294     -2.377557      5.285255
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.363211804191
  N      -2.992442     -3.885752      2.316478
  C      -2.429464     -4.766083      1.288083
  C      -2.206062     -6.159980      1.850153
  N      -3.359602     -6.531379      2.697269
  C      -4.568405     -6.859548      1.915659
  C      -5.782332     -6.678369      2.803581
  N      -5.613879     -5.478138      3.628234
  Mo     -3.852930     -4.640345      3.915488
  N      -2.532823     -5.585945      5.032725
  C      -2.127336     -6.966895      4.760883
  C      -3.038709     -7.565329      3.707493
  H      -2.205324     -7.572387      5.679329
  H      -1.070207     -6.988384      4.443235
  H      -3.984017     -7.870444      4.175656
  H      -2.584527     -8.452903      3.234563
  H      -6.668184     -6.579046      2.157709
  H      -5.956741     -7.554813      3.451011
  H      -4.631929     -6.150514      1.078955
  H      -4.509691     -7.882738      1.505927
  H      -1.461566     -4.375005      0.934782
  H      -3.101232     -4.797357      0.411828
  H      -1.312397     -6.160522      2.487644
  H      -2.055265     -6.898129      1.043436
  C      -2.808936     -2.426887      2.077894
  C      -3.186215     -2.037080      0.629475
  C      -2.966523     -0.594174      0.300943
  S      -2.085255     -0.080993     -1.002581
  C      -3.609070      0.444021      1.139280
  O      -4.351298      0.206385      2.088872
  C      -1.413807     -1.977751      2.482350
  C      -0.310520     -2.036568      1.619082
  C       0.950881     -1.622377      2.053627
  C       1.137736     -1.138663      3.349683
  C       0.030672     -1.080677      4.187723
  F       0.189067     -0.612276      5.454112
  C      -1.233430     -1.484730      3.781712
  C      -6.892207     -4.920816      4.146185
  C      -7.752958     -4.273822      3.025742
  C      -7.025168     -3.240780      2.227728
  S      -6.442381     -3.524187      0.695159
  C      -6.766946     -1.944433      2.869372
  O      -7.066391     -1.705086      4.043510
  C      -7.685554     -5.951356      4.937194
  C      -7.513838     -6.000999      6.325968
  C      -8.211307     -6.933361      7.096109
  C      -9.094321     -7.833853      6.499251
  C      -9.253504     -7.766697      5.119851
  F     -10.112624     -8.634470      4.514200
  C      -8.575458     -6.849164      4.328438
  C      -1.770748     -4.946941      6.123116
  C      -2.120349     -5.541508      7.513944
  C      -3.595806     -5.587585      7.778618
  S      -4.473433     -6.984350      7.653292
  C      -4.220737     -4.293624      8.129314
  O      -5.421797     -4.082753      8.268854
  C      -0.269893     -4.984717      5.825643
  C       0.182303     -4.565912      4.564769
  C       1.538071     -4.596227      4.244261
  C       2.481633     -5.038572      5.174985
  C       2.017493     -5.441815      6.419166
  F       2.912416     -5.878642      7.345325
  C       0.668993     -5.429602      6.762961
  H      -3.516601     -1.919665      2.739018
  H      -4.268293     -2.270715      0.518075
  H      -2.639081     -2.637899     -0.106507
  H      -3.370987      1.486892      0.827496
  H      -0.436380     -2.362183      0.586078
  H       1.799841     -1.662742      1.369346
  H       2.112417     -0.807909      3.708177
  H      -2.073881     -1.412644      4.473336
  H      -6.618467     -4.121058      4.840103
  H      -8.155454     -5.036423      2.348403
  H      -8.596245     -3.797093      3.551985
  H      -6.241457     -1.195561      2.238579
  H      -6.827909     -5.309453      6.818152
  H      -8.055364     -6.959696      8.175341
  H      -9.652427     -8.569467      7.078763
  H      -8.765827     -6.847860      3.255165
  H      -2.073991     -3.890436      6.133402
  H      -1.701177     -6.550199      7.617212
  H      -1.632946     -4.892008      8.261802
  H      -3.486070     -3.457573      8.260364
  H      -0.538307     -4.206598      3.831019
  H       1.866727     -4.260492      3.260304
  H       3.547774     -5.069649      4.950621
  H       0.385555     -5.771471      7.757293
  N      -4.282062     -3.217996      4.818095
  H      -4.642740     -2.381093      5.288799
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.363214602265
  N      -2.991029     -3.887269      2.316343
  C      -2.425401     -4.768745      1.290395
  C      -2.204240     -6.162309      1.854329
  N      -3.360017     -6.531969      2.699132
  C      -4.567913     -6.858591      1.915461
  C      -5.783030     -6.676315      2.801618
  N      -5.614106     -5.477035      3.627750
  Mo     -3.853105     -4.639926      3.915377
  N      -2.535031     -5.585756      5.034552
  C      -2.132189     -6.968006      4.765407
  C      -3.042546     -7.565739      3.710630
  H      -2.213401     -7.572207      5.684405
  H      -1.074430     -6.992332      4.450041
  H      -3.989256     -7.869316      4.176915
  H      -2.588626     -8.454266      3.239221
  H      -6.667825     -6.575327      2.154580
  H      -5.959551     -7.553035      3.448083
  H      -4.629332     -6.149277      1.078837
  H      -4.509734     -7.881730      1.505539
  H      -1.456322     -4.378308      0.939546
  H      -3.094577     -4.800667      0.412197
  H      -1.312129     -6.162872      2.494001
  H      -2.052064     -6.901324      1.048665
  C      -2.808326     -2.428632      2.075894
  C      -3.184240     -2.041893      0.626311
  C      -2.965171     -0.599542      0.295178
  S      -2.084687     -0.088149     -1.009579
  C      -3.607051      0.439632      1.132737
  O      -4.348139      0.203032      2.083523
  C      -1.414091     -1.977834      2.481456
  C      -0.309682     -2.036947      1.619632
  C       0.950987     -1.621782      2.055412
  C       1.135923     -1.136502      3.351147
  C       0.027688     -1.077967      4.187627
  F       0.184092     -0.607860      5.453655
  C      -1.235647     -1.483196      3.780461
  C      -6.891738     -4.920273      4.148254
  C      -7.752677     -4.268075      3.031040
  C      -7.024409     -3.232317      2.236793
  S      -6.443381     -3.509719      0.702434
  C      -6.765813     -1.938372      2.883039
  O      -7.064268     -1.703466      4.058361
  C      -7.684694     -5.953345      4.936320
  C      -7.507667     -6.011299      6.324182
  C      -8.203996     -6.946783      7.091567
  C      -9.091283     -7.841940      6.492947
  C      -9.255817     -7.766346      5.114620
  F     -10.119217     -8.628657      4.507360
  C      -8.578859     -6.845695      4.325838
  C      -1.771484     -4.945469      6.123338
  C      -2.120252     -5.538372      7.514713
  C      -3.595779     -5.584105      7.780021
  S      -4.471615     -6.982889      7.666304
  C      -4.222187     -4.288594      8.122372
  O      -5.423683     -4.078170      8.258929
  C      -0.270838     -4.983727      5.824498
  C       0.180414     -4.564916      4.563243
  C       1.535906     -4.595485      4.241598
  C       2.480156     -5.038176      5.171485
  C       2.016977     -5.441302      6.416041
  F       2.912589     -5.878268      7.341372
  C       0.668770     -5.428738      6.761055
  H      -3.517313     -1.920943      2.735252
  H      -4.266119     -2.276395      0.514413
  H      -2.636105     -2.643885     -0.107990
  H      -3.369450      1.482154      0.819401
  H      -0.434037     -2.363682      0.586811
  H       1.800895     -1.662686      1.372353
  H       2.109996     -0.804967      3.710565
  H      -2.077033     -1.410759      4.470946
  H      -6.616727     -4.123366      4.844978
  H      -8.156413     -5.027416      2.350843
  H      -8.595167     -3.792683      3.559768
  H      -6.241413     -1.186846      2.254420
  H      -6.818381     -5.323872      6.817714
  H      -8.043752     -6.979829      8.169984
  H      -9.648621     -8.579775      7.070376
  H      -8.773496     -6.837742      3.253352
  H      -2.074515     -3.888875      6.132305
  H      -1.701375     -6.547041      7.619231
  H      -1.632503     -4.888225      8.261807
  H      -3.488353     -3.451529      8.251602
  H      -0.540635     -4.204907      3.830290
  H       1.863798     -4.259542      3.257448
  H       3.546106     -5.069465      4.946236
  H       0.386115     -5.770473      7.755660
  N      -4.282469     -3.216927      4.816788
  H      -4.643614     -2.379901      5.286910
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.363218160492
  N      -2.990489     -3.887435      2.316603
  C      -2.422525     -4.769477      1.292475
  C      -2.202854     -6.162792      1.857690
  N      -3.360325     -6.531582      2.700507
  C      -4.567545     -6.856809      1.915244
  C      -5.783511     -6.674111      2.800152
  N      -5.614404     -5.475744      3.627653
  Mo     -3.853305     -4.639129      3.915741
  N      -2.536534     -5.585430      5.035975
  C      -2.135626     -6.968456      4.768470
  C      -3.045297     -7.565474      3.712638
  H      -2.218848     -7.571938      5.687753
  H      -1.077428     -6.994848      4.454558
  H      -3.993022     -7.868055      4.177457
  H      -2.591555     -8.454597      3.242164
  H      -6.667580     -6.571822      2.152298
  H      -5.961529     -7.551192      3.445713
  H      -4.627550     -6.146865      1.079046
  H      -4.509732     -7.879694      1.504644
  H      -1.452541     -4.379339      0.943762
  H      -3.089475     -4.801942      0.412622
  H      -1.312154     -6.162883      2.499310
  H      -2.049094     -6.902388      1.052868
  C      -2.808370     -2.428850      2.075005
  C      -3.183096     -2.044160      0.624495
  C      -2.963602     -0.602358      0.291228
  S      -2.082369     -0.093258     -1.013933
  C      -3.606409      0.438175      1.126255
  O      -4.348281      0.203190      2.076867
  C      -1.414837     -1.976971      2.481490
  C      -0.309604     -2.036135      1.620705
  C       0.950501     -1.620227      2.057435
  C       1.134031     -1.133978      3.353013
  C       0.024931     -1.075171      4.188343
  F       0.179813     -0.603958      5.454163
  C      -1.237820     -1.481303      3.780287
  C      -6.891956     -4.919709      4.149252
  C      -7.753189     -4.265918      3.033320
  C      -7.024835     -3.229080      2.240444
  S      -6.442654     -3.504844      0.706259
  C      -6.765308     -1.936393      2.888799
  O      -7.063619     -1.703184      4.064528
  C      -7.684057     -5.954419      4.935995
  C      -7.504507     -6.016161      6.323401
  C      -8.199482     -6.953777      7.089385
  C      -9.088001     -7.847175      6.489902
  C      -9.255152     -7.767644      5.112127
  F     -10.119769     -8.628116      4.504058
  C      -8.579475     -6.844884      4.324649
  C      -1.771839     -4.944687      6.123987
  C      -2.119780     -5.536468      7.515737
  C      -3.595179     -5.581111      7.782892
  S      -4.470429     -6.980994      7.679474
  C      -4.221645     -4.283862      8.118527
  O      -5.423273     -4.072720      8.252764
  C      -0.271473     -4.984231      5.823783
  C       0.179218     -4.563405      4.562985
  C       1.534362     -4.595323      4.240023
  C       2.478817     -5.041403      5.168103
  C       2.016202     -5.446415      6.412242
  F       2.912013     -5.886759      7.335725
  C       0.668319     -5.432549      6.758562
  H      -3.518412     -1.920913      2.733011
  H      -4.264905     -2.278839      0.512268
  H      -2.634446     -2.647349     -0.108419
  H      -3.369328      1.480178      0.810833
  H      -0.432828     -2.363462      0.587930
  H       1.801090     -1.661337      1.375223
  H       2.107659     -0.801887      3.713129
  H      -2.079871     -1.408734      4.469947
  H      -6.616805     -4.123836      4.847120
  H      -8.157286     -5.024132      2.352092
  H      -8.595433     -3.791080      3.562919
  H      -6.239720     -1.184510      2.261612
  H      -6.814506     -5.329851      6.817588
  H      -8.037256     -6.989860      8.167417
  H      -9.644319     -8.586563      7.066321
  H      -8.776121     -6.833885      3.252552
  H      -2.074124     -3.887879      6.131997
  H      -1.701955     -6.545529      7.620552
  H      -1.630721     -4.886652      8.262289
  H      -3.487784     -3.446509      8.245592
  H      -0.541852     -4.200355      3.831612
  H       1.861827     -4.257696      3.256310
  H       3.544509     -5.073829      4.941811
  H       0.386010     -5.775913      7.752707
  N      -4.283149     -3.216025      4.816771
  H      -4.645167     -2.379351      5.286863
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.363219993038
  N      -2.990224     -3.887325      2.316745
  C      -2.420588     -4.769523      1.293720
  C      -2.201482     -6.162608      1.859785
  N      -3.360028     -6.531264      2.701149
  C      -4.566760     -6.855480      1.914776
  C      -5.783310     -6.672771      2.798843
  N      -5.614336     -5.474928      3.627164
  Mo     -3.853131     -4.638786      3.915954
  N      -2.536843     -5.585456      5.036472
  C      -2.137088     -6.968855      4.769891
  C      -3.046491     -7.565377      3.713511
  H      -2.221061     -7.571977      5.689351
  H      -1.078707     -6.996573      4.456549
  H      -3.994840     -7.867266      4.177489
  H      -2.592998     -8.454893      3.243528
  H      -6.666906     -6.569846      2.150432
  H      -5.962168     -7.550099      3.443848
  H      -4.625975     -6.144810      1.079131
  H      -4.509104     -7.878033      1.503349
  H      -1.450114     -4.379388      0.946381
  H      -3.086077     -4.802509      0.412791
  H      -1.311888     -6.161724      2.502929
  H      -2.046122     -6.902599      1.055653
  C      -2.808765     -2.428663      2.074659
  C      -3.183037     -2.044937      0.623686
  C      -2.963876     -0.603233      0.289773
  S      -2.080835     -0.094462     -1.014308
  C      -3.607895      0.437273      1.123719
  O      -4.350024      0.202244      2.074179
  C      -1.415796     -1.976007      2.481927
  C      -0.309832     -2.035234      1.622067
  C       0.949819     -1.618915      2.059739
  C       1.132183     -1.132091      3.355267
  C       0.022339     -1.073058      4.189587
  F       0.175943     -0.601135      5.455304
  C      -1.239965     -1.479684      3.780640
  C      -6.891914     -4.919373      4.149224
  C      -7.753744     -4.265626      3.033739
  C      -7.025480     -3.228751      2.240725
  S      -6.443926     -3.504137      0.706306
  C      -6.766308     -1.935837      2.888873
  O      -7.064616     -1.702491      4.064585
  C      -7.683175     -5.954618      4.936084
  C      -7.503368     -6.016321      6.323475
  C      -8.197451     -6.954639      7.089389
  C      -9.085255     -7.848774      6.489924
  C      -9.252649     -7.769255      5.112188
  F     -10.116557     -8.630425      4.504124
  C      -8.577869     -6.845793      4.324724
  C      -1.771553     -4.944336      6.124081
  C      -2.119724     -5.534766      7.516030
  C      -3.595127     -5.577887      7.784012
  S      -4.470618     -6.978004      7.686333
  C      -4.220930     -4.279366      8.115888
  O      -5.422548     -4.067055      8.248392
  C      -0.271318     -4.985606      5.823278
  C       0.179364     -4.562453      4.563252
  C       1.534247     -4.596075      4.239384
  C       2.478431     -5.046304      5.165759
  C       2.015824     -5.453607      6.409148
  F       2.911396     -5.897825      7.330964
  C       0.668163     -5.438072      6.756357
  H      -3.519621     -1.920909      2.731938
  H      -4.264688     -2.280201      0.511398
  H      -2.633822     -2.648392     -0.108592
  H      -3.371340      1.479316      0.808055
  H      -0.432057     -2.362943      0.589299
  H       1.801000     -1.660215      1.378286
  H       2.105469     -0.799720      3.716046
  H      -2.082596     -1.407022      4.469588
  H      -6.616770     -4.123520      4.847102
  H      -8.158253     -5.023735      2.352652
  H      -8.595719     -3.790702      3.563682
  H      -6.241057     -1.183913      2.261444
  H      -6.814035     -5.329306      6.817623
  H      -8.035106     -6.990713      8.167402
  H      -9.640821     -8.588705      7.066370
  H      -8.774657     -6.834801      3.252654
  H      -2.072817     -3.887242      6.130836
  H      -1.703391     -6.544403      7.621238
  H      -1.629510     -4.885465      8.262299
  H      -3.486577     -3.442274      8.241721
  H      -0.541409     -4.196086      3.833230
  H       1.861716     -4.256489      3.256337
  H       3.543934     -5.080113      4.938780
  H       0.385735     -5.783335      7.749806
  N      -4.283682     -3.215879      4.817073
  H      -4.646863     -2.379876      5.287478
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668031-5YWm/orca E -7480.363220425254
  N      -2.990364     -3.886876      2.316914
  C      -2.419415     -4.768957      1.294499
  C      -2.200531     -6.161939      1.860954
  N      -3.359703     -6.530811      2.701313
  C      -4.566079     -6.854292      1.914225
  C      -5.783064     -6.671741      2.797710
  N      -5.614251     -5.474438      3.626797
  Mo     -3.852984     -4.638527      3.916181
  N      -2.536662     -5.585539      5.036437
  C      -2.137710     -6.969168      4.770405
  C      -3.046990     -7.565235      3.713586
  H      -2.222393     -7.572139      5.689927
  H      -1.079184     -6.997825      4.457563
  H      -3.995693     -7.866715      4.177117
  H      -2.593777     -8.454933      3.243685
  H      -6.666249     -6.568224      2.148812
  H      -5.962585     -7.549348      3.442169
  H      -4.624861     -6.143038      1.079034
  H      -4.508514     -7.876550      1.502060
  H      -1.448620     -4.378614      0.948315
  H      -3.083787     -4.802180      0.412748
  H      -1.311736     -6.160187      2.505205
  H      -2.043865     -6.902132      1.057280
  C      -2.809249     -2.428120      2.074620
  C      -3.183349     -2.044732      0.623491
  C      -2.964220     -0.603066      0.289318
  S      -2.079902     -0.094559     -1.014018
  C      -3.609500      0.437497      1.122105
  O      -4.351944      0.202559      2.072377
  C      -1.416536     -1.975187      2.482287
  C      -0.310204     -2.034324      1.622901
  C       0.949207     -1.617828      2.061121
  C       1.130972     -1.130881      3.356678
  C       0.020754     -1.071846      4.190494
  F       0.173720     -0.599752      5.456221
  C      -1.241323     -1.478648      3.781028
  C      -6.891918     -4.919381      4.149209
  C      -7.754474     -4.266244      3.033905
  C      -7.026505     -3.229784      2.240081
  S      -6.445020     -3.505969      0.705859
  C      -6.766928     -1.936583      2.887596
  O      -7.064940     -1.702602      4.063240
  C      -7.682469     -5.954803      4.936526
  C      -7.503339     -6.015258      6.324054
  C      -8.196932     -6.953706      7.090254
  C      -9.083467     -7.849209      6.490973
  C      -9.250178     -7.770930      5.113083
  F     -10.112853     -8.633475      4.505198
  C      -8.575922     -6.847343      4.325313
  C      -1.771096     -4.944241      6.123894
  C      -2.119866     -5.533476      7.515964
  C      -3.595350     -5.575209      7.784122
  S      -4.471426     -6.975179      7.689439
  C      -4.220372     -4.275749      8.113633
  O      -5.421901     -4.062390      8.245430
  C      -0.270910     -4.987086      5.823013
  C       0.180187     -4.561933      4.563838
  C       1.534959     -4.596965      4.239651
  C       2.478585     -5.050747      5.164861
  C       2.015563     -5.460061      6.407452
  F       2.910608     -5.907574      7.328171
  C       0.667982     -5.443123      6.754933
  H      -3.520493     -1.920526      2.731620
  H      -4.264930     -2.280241      0.511236
  H      -2.633882     -2.648320     -0.108499
  H      -3.373580      1.479548      0.806018
  H      -0.431917     -2.362187      0.590120
  H       1.800683     -1.659089      1.380039
  H       2.104080     -0.798375      3.717814
  H      -2.084267     -1.405986      4.469587
  H      -6.616842     -4.123246      4.846773
  H      -8.159410     -5.024703      2.353464
  H      -8.596125     -3.790986      3.564040
  H      -6.241639     -1.185174      2.259610
  H      -6.814984     -5.327154      6.818033
  H      -8.035199     -6.988841      8.168388
  H      -9.638584     -8.589254      7.067705
  H      -8.772113     -6.837263      3.253127
  H      -2.071400     -3.886880      6.129634
  H      -1.704707     -6.543540      7.621727
  H      -1.628995     -4.884483      8.262102
  H      -3.485492     -3.438932      8.238155
  H      -0.540112     -4.192859      3.834701
  H       1.862787     -4.255668      3.257313
  H       3.544008     -5.085684      4.937662
  H       0.385120     -5.790017      7.747692
  N      -4.284278     -3.215971      4.817663
  H      -4.648782     -2.380893      5.288695
