89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668034-VIBB/orca E -7480.528469692470
  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      -2.718336     -2.307907      4.688584
  H      -1.450601     -3.358946      4.454957
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668034-VIBB/orca E -7480.605494540967
  N      -3.239316     -4.045057      2.740810
  C      -2.868290     -4.898917      1.624252
  C      -2.271205     -6.168375      2.201754
  N      -3.172954     -6.620600      3.283592
  C      -4.291552     -7.363405      2.653633
  C      -5.538305     -7.126778      3.487432
  N      -5.512463     -5.736111      3.884340
  Mo     -3.864033     -4.860850      4.441524
  N      -2.128766     -5.374171      5.161864
  C      -1.533749     -6.695351      5.092245
  C      -2.435220     -7.533899      4.191967
  H      -1.474704     -7.152120      6.090193
  H      -0.507983     -6.638160      4.702633
  H      -3.168203     -8.067665      4.805509
  H      -1.857557     -8.259838      3.606845
  H      -6.428259     -7.367852      2.898411
  H      -5.554155     -7.769256      4.385533
  H      -4.465558     -6.964845      1.649806
  H      -4.056961     -8.429754      2.571015
  H      -2.122304     -4.412707      0.989793
  H      -3.755226     -5.123273      1.009869
  H      -1.281827     -5.945492      2.612485
  H      -2.166365     -6.951947      1.442545
  C      -3.003904     -2.639021      2.375114
  C      -4.061414     -2.144044      1.337070
  C      -3.846492     -0.715123      0.956388
  S      -3.572909     -0.250324     -0.599795
  C      -3.864670      0.320902      1.986582
  O      -3.961156      0.108990      3.186485
  C      -1.578158     -2.368080      1.873210
  C      -1.233229     -2.532035      0.529256
  C       0.054685     -2.268040      0.079993
  C       1.035487     -1.824698      0.952456
  C       0.685939     -1.649631      2.278641
  F       1.617603     -1.204131      3.156401
  C      -0.589412     -1.911893      2.752002
  C      -6.811137     -5.143448      4.260734
  C      -7.068109     -3.848477      3.444421
  C      -6.784112     -2.590698      4.225104
  S      -7.880860     -1.315085      4.175198
  C      -5.612213     -2.473471      4.962459
  O      -4.715326     -3.404575      4.936757
  C      -7.989368     -6.092775      4.145763
  C      -8.458693     -6.731421      5.290977
  C      -9.548229     -7.591185      5.229703
  C     -10.188900     -7.830402      4.022273
  C      -9.708564     -7.190912      2.890825
  F     -10.314180     -7.412160      1.699321
  C      -8.623755     -6.331225      2.925513
  C      -1.602144     -4.568254      6.257670
  C      -2.296030     -5.014929      7.594213
  C      -3.763432     -5.030228      7.370698
  S      -4.441790     -6.362588      6.570702
  C      -4.625392     -3.970854      7.815369
  O      -5.801394     -3.833811      7.477952
  C      -0.085146     -4.565188      6.315423
  C       0.607663     -4.362078      5.119351
  C       1.990843     -4.317966      5.092590
  C       2.720746     -4.473666      6.263763
  C       2.021176     -4.671559      7.441917
  F       2.707322     -4.819946      8.599897
  C       0.635684     -4.725041      7.494034
  H      -3.153378     -2.032593      3.264677
  H      -5.041925     -2.218480      1.820489
  H      -4.051131     -2.766037      0.440939
  H      -3.765733      1.349891      1.597923
  H      -1.972433     -2.839222     -0.197596
  H       0.293055     -2.401677     -0.966780
  H       2.041013     -1.604512      0.620818
  H      -0.799920     -1.738533      3.793324
  H      -6.757696     -4.863272      5.327165
  H      -6.445821     -3.874569      2.538060
  H      -8.112555     -3.807897      3.131306
  H      -5.411453     -1.570739      5.536560
  H      -7.974003     -6.548096      6.241835
  H      -9.905102     -8.074107      6.129728
  H     -11.042685     -8.490242      3.949749
  H      -8.298453     -5.862354      2.006002
  H      -1.923546     -3.518664      6.100883
  H      -1.930903     -6.010933      7.862191
  H      -2.039063     -4.298369      8.378051
  H      -4.158459     -3.239940      8.507244
  H       0.049446     -4.215693      4.202262
  H       2.506134     -4.151174      4.156353
  H       3.801336     -4.437136      6.274328
  H       0.164925     -4.881838      8.453805
  N      -2.519771     -3.211445      4.707959
  H      -2.787483     -2.242623      4.920187
  H      -1.500186     -3.259533      4.642235
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668034-VIBB/orca E -7480.647124110199
  N      -3.254709     -3.997524      2.699689
  C      -2.878582     -4.888315      1.604554
  C      -2.268668     -6.138101      2.199594
  N      -3.163357     -6.585698      3.291397
  C      -4.283188     -7.344821      2.672342
  C      -5.533487     -7.113058      3.501046
  N      -5.532822     -5.711851      3.884718
  Mo     -3.875742     -4.805319      4.445077
  N      -2.111304     -5.347547      5.207422
  C      -1.533533     -6.678249      5.125643
  C      -2.424924     -7.496263      4.212143
  H      -1.491843     -7.151180      6.119948
  H      -0.500947     -6.626145      4.748263
  H      -3.166098     -8.026294      4.820547
  H      -1.847813     -8.225554      3.626325
  H      -6.419697     -7.371936      2.910765
  H      -5.545137     -7.749141      4.406005
  H      -4.460363     -6.957502      1.663221
  H      -4.035776     -8.411493      2.601030
  H      -2.137579     -4.416219      0.956541
  H      -3.766682     -5.137895      0.995901
  H      -1.277008     -5.903807      2.603789
  H      -2.163018     -6.935058      1.450426
  C      -3.027596     -2.588024      2.294555
  C      -4.090232     -2.119250      1.245233
  C      -3.895204     -0.692567      0.835124
  S      -3.631222     -0.235913     -0.721475
  C      -3.929709      0.365315      1.863558
  O      -4.025267      0.155494      3.066050
  C      -1.588427     -2.328241      1.819225
  C      -1.197327     -2.506220      0.483425
  C       0.112587     -2.256965      0.075697
  C       1.072044     -1.818356      0.982997
  C       0.675847     -1.630162      2.298072
  F       1.582559     -1.197153      3.209506
  C      -0.622163     -1.871815      2.727668
  C      -6.854280     -5.129641      4.249100
  C      -7.135342     -3.844299      3.417686
  C      -6.885160     -2.563177      4.176412
  S      -7.996877     -1.306811      4.104234
  C      -5.711100     -2.407926      4.921161
  O      -4.785538     -3.322781      4.920846
  C      -8.014393     -6.103367      4.139852
  C      -8.475470     -6.741178      5.294194
  C      -9.551663     -7.626303      5.237112
  C     -10.185372     -7.891378      4.025600
  C      -9.712201     -7.251444      2.886694
  F     -10.310673     -7.497326      1.694863
  C      -8.642611     -6.367540      2.916455
  C      -1.542473     -4.604695      6.346161
  C      -2.258376     -5.080822      7.663858
  C      -3.729425     -5.036138      7.440253
  S      -4.414435     -6.323849      6.587459
  C      -4.558205     -3.950701      7.940038
  O      -5.728744     -3.746853      7.621507
  C      -0.025989     -4.641141      6.380293
  C       0.651978     -4.383070      5.178134
  C       2.039092     -4.354202      5.126330
  C       2.789973     -4.586694      6.278003
  C       2.106016     -4.841457      7.460144
  F       2.812660     -5.063422      8.593876
  C       0.716987     -4.876988      7.538288
  H      -3.186022     -1.963082      3.168434
  H      -5.072119     -2.194405      1.734064
  H      -4.077756     -2.758998      0.358624
  H      -3.847221      1.396661      1.464254
  H      -1.916964     -2.813077     -0.269598
  H       0.386929     -2.401364     -0.966107
  H       2.096448     -1.612985      0.685112
  H      -0.864408     -1.688524      3.767733
  H      -6.809302     -4.839200      5.313425
  H      -6.507413     -3.869304      2.512391
  H      -8.180453     -3.828986      3.098397
  H      -5.527511     -1.488670      5.480716
  H      -7.994340     -6.536739      6.248297
  H      -9.904140     -8.109633      6.144682
  H     -11.029486     -8.571821      3.955887
  H      -8.322372     -5.898725      1.989056
  H      -1.833219     -3.542571      6.255484
  H      -1.930024     -6.102329      7.890592
  H      -1.973423     -4.404785      8.479632
  H      -4.054091     -3.269410      8.661835
  H       0.080040     -4.178012      4.274886
  H       2.539232     -4.137645      4.184141
  H       3.875974     -4.565328      6.270947
  H       0.258884     -5.078601      8.501830
  N      -2.556758     -3.089799      4.688245
  H      -2.858073     -2.126433      4.884166
  H      -1.538122     -3.105487      4.612485
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668034-VIBB/orca E -7480.671179697762
  N      -3.244346     -3.960522      2.686059
  C      -2.876088     -4.881272      1.606458
  C      -2.260732     -6.118272      2.208057
  N      -3.154872     -6.562702      3.301771
  C      -4.283925     -7.314730      2.680100
  C      -5.535923     -7.084926      3.498970
  N      -5.548746     -5.679966      3.888043
  Mo     -3.874355     -4.764834      4.475177
  N      -2.086250     -5.350901      5.266409
  C      -1.536014     -6.696692      5.153876
  C      -2.426928     -7.487442      4.223889
  H      -1.509715     -7.194002      6.139396
  H      -0.498385     -6.652609      4.784600
  H      -3.181020     -8.015219      4.820244
  H      -1.858343     -8.218818      3.628900
  H      -6.418801     -7.343260      2.900390
  H      -5.556232     -7.726880      4.401231
  H      -4.454219     -6.922309      1.670674
  H      -4.035003     -8.382686      2.605938
  H      -2.137402     -4.423550      0.945039
  H      -3.767859     -5.142681      1.003467
  H      -1.265595     -5.886729      2.610331
  H      -2.161205     -6.923015      1.462824
  C      -3.019031     -2.550675      2.250086
  C      -4.102828     -2.118486      1.208266
  C      -3.939699     -0.696800      0.761135
  S      -3.710358     -0.248545     -0.798001
  C      -3.981903      0.384573      1.788227
  O      -4.059996      0.176068      2.991728
  C      -1.584699     -2.297453      1.757783
  C      -1.198951     -2.498275      0.419497
  C       0.114674     -2.266623      0.001869
  C       1.085678     -1.825666      0.902534
  C       0.692156     -1.611537      2.217503
  F       1.607386     -1.181387      3.123187
  C      -0.610418     -1.828274      2.653417
  C      -6.889433     -5.108208      4.240002
  C      -7.183295     -3.823346      3.407645
  C      -6.967207     -2.532069      4.159358
  S      -8.081146     -1.286133      4.076039
  C      -5.795691     -2.356621      4.919473
  O      -4.850396     -3.252724      4.940736
  C      -8.031535     -6.101384      4.119623
  C      -8.489573     -6.751732      5.272135
  C      -9.551771     -7.658683      5.203672
  C     -10.172672     -7.933105      3.983643
  C      -9.701605     -7.279468      2.848267
  F     -10.288131     -7.533740      1.651563
  C      -8.647907     -6.374095      2.888369
  C      -1.503325     -4.647039      6.422508
  C      -2.238965     -5.134750      7.734143
  C      -3.706925     -5.058749      7.505045
  S      -4.400316     -6.307042      6.616769
  C      -4.508462     -3.943104      8.032212
  O      -5.668200     -3.693733      7.721877
  C       0.010684     -4.695836      6.443410
  C       0.675760     -4.392622      5.239747
  C       2.065161     -4.349295      5.173601
  C       2.831741     -4.620095      6.311913
  C       2.159713     -4.923000      7.492803
  F       2.881363     -5.181418      8.609387
  C       0.768556     -4.968343      7.586347
  H      -3.173490     -1.905770      3.111295
  H      -5.077019     -2.196442      1.718831
  H      -4.100883     -2.778787      0.333585
  H      -3.926144      1.416466      1.376068
  H      -1.927599     -2.812139     -0.327930
  H       0.384669     -2.430330     -1.042189
  H       2.115609     -1.637806      0.598750
  H      -0.844596     -1.618596      3.695114
  H      -6.854930     -4.822811      5.306019
  H      -6.544995     -3.837959      2.506883
  H      -8.226188     -3.825709      3.075280
  H      -5.625584     -1.430821      5.477768
  H      -8.016230     -6.539022      6.232644
  H      -9.904012     -8.152728      6.110066
  H     -11.006359     -8.631062      3.904763
  H      -8.328847     -5.894182      1.961643
  H      -1.779078     -3.585813      6.358593
  H      -1.932223     -6.168548      7.944549
  H      -1.938941     -4.476671      8.564117
  H      -3.976018     -3.297032      8.770482
  H       0.092838     -4.159760      4.346048
  H       2.551506     -4.089151      4.229488
  H       3.921177     -4.590796      6.295680
  H       0.317904     -5.204795      8.550404
  N      -2.542360     -3.041758      4.787260
  H      -2.854169     -2.089062      5.003038
  H      -1.524235     -3.060764      4.726566
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668034-VIBB/orca E -7480.685126777971
  N      -3.223269     -3.940064      2.652642
  C      -2.867091     -4.878819      1.587821
  C      -2.250085     -6.105601      2.203776
  N      -3.146243     -6.543099      3.300462
  C      -4.285903     -7.288975      2.687671
  C      -5.531518     -7.051659      3.504424
  N      -5.551015     -5.642746      3.879860
  Mo     -3.862026     -4.718458      4.473414
  N      -2.065870     -5.344023      5.300141
  C      -1.543711     -6.701342      5.162511
  C      -2.435067     -7.476340      4.223498
  H      -1.533164     -7.213660      6.141347
  H      -0.501392     -6.666404      4.804082
  H      -3.202347     -7.998068      4.809235
  H      -1.876465     -8.213877      3.626326
  H      -6.414786     -7.313998      2.907509
  H      -5.556823     -7.688838      4.410229
  H      -4.453329     -6.901018      1.676152
  H      -4.037907     -8.357731      2.618248
  H      -2.129847     -4.433328      0.912272
  H      -3.760540     -5.146682      0.989582
  H      -1.255117     -5.875792      2.607927
  H      -2.153142     -6.919702      1.467335
  C      -3.005925     -2.533236      2.219785
  C      -4.111805     -2.119325      1.197677
  C      -3.988732     -0.694952      0.744995
  S      -3.792240     -0.229430     -0.809623
  C      -4.051506      0.387369      1.783908
  O      -4.119646      0.167121      2.983187
  C      -1.584442     -2.272053      1.707421
  C      -1.220191     -2.464250      0.362241
  C       0.089311     -2.242079     -0.071971
  C       1.078703     -1.822857      0.819780
  C       0.703696     -1.613538      2.141166
  F       1.637733     -1.209368      3.040027
  C      -0.596566     -1.812768      2.591265
  C      -6.902411     -5.080707      4.215631
  C      -7.210451     -3.813639      3.365322
  C      -7.023294     -2.510778      4.098241
  S      -8.138086     -1.273231      3.996306
  C      -5.856747     -2.315541      4.867917
  O      -4.899841     -3.187872      4.912777
  C      -8.027249     -6.093135      4.107048
  C      -8.473535     -6.737881      5.267458
  C      -9.518869     -7.664826      5.209324
  C     -10.133875     -7.965647      3.992823
  C      -9.674773     -7.316387      2.850010
  F     -10.257383     -7.595683      1.657399
  C      -8.639171     -6.390787      2.879314
  C      -1.480392     -4.688860      6.473892
  C      -2.227416     -5.179038      7.784422
  C      -3.683352     -5.065179      7.547188
  S      -4.400004     -6.264824      6.624994
  C      -4.448945     -3.921611      8.091816
  O      -5.596404     -3.631054      7.787219
  C       0.030408     -4.757495      6.497547
  C       0.702819     -4.410335      5.309661
  C       2.092835     -4.357479      5.257345
  C       2.851643     -4.670681      6.390343
  C       2.171594     -5.021384      7.552239
  F       2.886327     -5.322196      8.662460
  C       0.779970     -5.071206      7.634238
  H      -3.156822     -1.892385      3.087664
  H      -5.075377     -2.216338      1.725652
  H      -4.116267     -2.780410      0.322693
  H      -4.026678      1.421745      1.373615
  H      -1.964224     -2.766182     -0.376025
  H       0.343155     -2.399771     -1.121250
  H       2.107560     -1.647585      0.504373
  H      -0.813256     -1.601359      3.636354
  H      -6.871191     -4.784771      5.278267
  H      -6.566722     -3.828695      2.467983
  H      -8.250548     -3.837989      3.023077
  H      -5.699610     -1.381913      5.418339
  H      -8.003105     -6.504211      6.224809
  H      -9.863013     -8.154432      6.121547
  H     -10.954687     -8.679809      3.921771
  H      -8.329396     -5.914484      1.947256
  H      -1.743325     -3.623894      6.439915
  H      -1.943836     -6.222935      7.980296
  H      -1.908356     -4.538832      8.622077
  H      -3.890254     -3.312710      8.843325
  H       0.127084     -4.149096      4.418611
  H       2.583375     -4.055114      4.328411
  H       3.941294     -4.637662      6.384791
  H       0.319652     -5.342179      8.585116
  N      -2.545866     -2.986577      4.817711
  H      -2.879938     -2.043043      5.034758
  H      -1.528496     -2.997605      4.753789
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668034-VIBB/orca E -7480.694876628063
  N      -3.202639     -3.934012      2.614541
  C      -2.859447     -4.883906      1.561453
  C      -2.240399     -6.101766      2.190935
  N      -3.139021     -6.531494      3.289732
  C      -4.288569     -7.268595      2.684712
  C      -5.525638     -7.021018      3.503105
  N      -5.547886     -5.608609      3.864630
  Mo     -3.844562     -4.680585      4.457922
  N      -2.046650     -5.341465      5.311128
  C      -1.546566     -6.706191      5.155209
  C      -2.442345     -7.470316      4.214339
  H      -1.544294     -7.226559      6.130189
  H      -0.501916     -6.679704      4.802274
  H      -3.219114     -7.985222      4.794037
  H      -1.892889     -8.215280      3.617716
  H      -6.410619     -7.287318      2.910455
  H      -5.554520     -7.653300      4.412540
  H      -4.453936     -6.884903      1.671183
  H      -4.044125     -8.338586      2.618678
  H      -2.126065     -4.448233      0.872254
  H      -3.754341     -5.157904      0.967990
  H      -1.246983     -5.871507      2.597896
  H      -2.143833     -6.924897      1.463830
  C      -2.996872     -2.530546      2.190607
  C      -4.121980     -2.125868      1.185948
  C      -4.038095     -0.695548      0.745092
  S      -3.866671     -0.199956     -0.801251
  C      -4.127763      0.372485      1.804355
  O      -4.192315      0.130654      2.998049
  C      -1.584901     -2.256663      1.670326
  C      -1.229515     -2.429075      0.320877
  C       0.079328     -2.209530     -0.115034
  C       1.076465     -1.816577      0.780056
  C       0.708147     -1.625364      2.105976
  F       1.650875     -1.250679      3.009177
  C      -0.592700     -1.815267      2.556978
  C      -6.906686     -5.054642      4.188831
  C      -7.229138     -3.807607      3.318542
  C      -7.063578     -2.495692      4.034355
  S      -8.178884     -1.263535      3.917580
  C      -5.900648     -2.287898      4.810946
  O      -4.936472     -3.140629      4.872109
  C      -8.021464     -6.080473      4.101799
  C      -8.452339     -6.714115      5.273844
  C      -9.485694     -7.654671      5.235505
  C     -10.104076     -7.980938      4.027956
  C      -9.661363     -7.341594      2.873404
  F     -10.249043     -7.644906      1.689393
  C      -8.638739     -6.401946      2.882953
  C      -1.463445     -4.718593      6.490491
  C      -2.216269     -5.204779      7.809560
  C      -3.662962     -5.066329      7.572832
  S      -4.402185     -6.222899      6.620962
  C      -4.397798     -3.899712      8.125258
  O      -5.535146     -3.576758      7.822861
  C       0.047186     -4.802001      6.526112
  C       0.737563     -4.426588      5.357713
  C       2.128333     -4.368136      5.332184
  C       2.868783     -4.708332      6.468929
  C       2.170862     -5.090086      7.608848
  F       2.868023     -5.419096      8.722485
  C       0.778687     -5.142282      7.666217
  H      -3.147085     -1.901074      3.066925
  H      -5.076187     -2.247634      1.725546
  H      -4.128836     -2.779414      0.304931
  H      -4.130009      1.412296      1.406034
  H      -1.980536     -2.714485     -0.416978
  H       0.327740     -2.351113     -1.168015
  H       2.106174     -1.647809      0.463776
  H      -0.803947     -1.613597      3.605608
  H      -6.873567     -4.744803      5.247068
  H      -6.583918     -3.825441      2.422275
  H      -8.267032     -3.851902      2.970184
  H      -5.755945     -1.348153      5.356635
  H      -7.977934     -6.460508      6.224213
  H      -9.818299     -8.135426      6.156811
  H     -10.916096     -8.706495      3.972132
  H      -8.342096     -5.933304      1.942681
  H      -1.718966     -3.649488      6.469196
  H      -1.945155     -6.254143      7.997124
  H      -1.878477     -4.573491      8.646253
  H      -3.816935     -3.315601      8.880427
  H       0.177115     -4.148524      4.462166
  H       2.633429     -4.038697      4.420935
  H       3.958357     -4.673021      6.483058
  H       0.301073     -5.435769      8.601721
  N      -2.556296     -2.955959      4.846425
  H      -2.912449     -2.024307      5.072878
  H      -1.538996     -2.959878      4.784597
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668034-VIBB/orca E -7480.702952701543
  N      -3.181847     -3.932582      2.580619
  C      -2.849670     -4.886675      1.534561
  C      -2.228785     -6.097500      2.175675
  N      -3.130943     -6.520315      3.275219
  C      -4.288320     -7.249187      2.675946
  C      -5.517251     -6.991969      3.497860
  N      -5.541165     -5.576347      3.845612
  Mo     -3.825696     -4.645753      4.435476
  N      -2.031576     -5.336414      5.313555
  C      -1.546675     -6.705303      5.143414
  C      -2.446911     -7.462110      4.202548
  H      -1.548659     -7.230146      6.116124
  H      -0.500556     -6.685213      4.794304
  H      -3.230803     -7.971098      4.777999
  H      -1.903804     -8.213852      3.608490
  H      -6.404579     -7.263191      2.910654
  H      -5.547787     -7.619231      4.410890
  H      -4.452370     -6.869786      1.660718
  H      -4.047818     -8.320352      2.612526
  H      -2.120299     -4.456982      0.834829
  H      -3.745006     -5.165183      0.943849
  H      -1.238255     -5.864200      2.586922
  H      -2.129276     -6.928374      1.457467
  C      -2.986336     -2.530991      2.172527
  C      -4.128643     -2.122285      1.188390
  C      -4.071928     -0.684821      0.770727
  S      -3.918505     -0.153951     -0.765122
  C      -4.181330      0.360502      1.853842
  O      -4.247842      0.092555      3.041034
  C      -1.584967     -2.249292      1.638199
  C      -1.246954     -2.399086      0.282614
  C       0.059543     -2.184414     -0.161716
  C       1.069687     -1.822165      0.731455
  C       0.716674     -1.652560      2.064381
  F       1.673703     -1.309820      2.965967
  C      -0.582171     -1.832928      2.523922
  C      -6.905557     -5.031640      4.160204
  C      -7.243107     -3.806062      3.268112
  C      -7.097172     -2.485830      3.968275
  S      -8.215281     -1.259647      3.837381
  C      -5.938471     -2.267744      4.751935
  O      -4.968262     -3.104279      4.824575
  C      -8.010844     -6.070500      4.099139
  C      -8.424194     -6.689937      5.284727
  C      -9.445799     -7.643138      5.270861
  C     -10.069986     -7.997095      4.074718
  C      -9.645808     -7.371100      2.906278
  F     -10.240544     -7.700709      1.732956
  C      -8.635775     -6.418418      2.891677
  C      -1.455154     -4.738226      6.496409
  C      -2.213369     -5.220906      7.825473
  C      -3.651456     -5.061925      7.589655
  S      -4.410568     -6.178766      6.609630
  C      -4.360270     -3.876334      8.142629
  O      -5.488627     -3.527963      7.838109
  C       0.055532     -4.835805      6.549811
  C       0.766453     -4.438163      5.402408
  C       2.157534     -4.379158      5.406205
  C       2.876599     -4.743065      6.548493
  C       2.158160     -5.148968      7.666196
  F       2.834364     -5.503201      8.785336
  C       0.765753     -5.200015      7.695797
  H      -3.129447     -1.916636      3.061998
  H      -5.073675     -2.265761      1.738083
  H      -4.141426     -2.762682      0.297613
  H      -4.200355      1.407089      1.473594
  H      -2.010000     -2.663581     -0.450632
  H       0.296510     -2.306927     -1.219604
  H       2.098282     -1.660446      0.408478
  H      -0.783502     -1.644663      3.576996
  H      -6.869829     -4.705440      5.213118
  H      -6.596999     -3.827532      2.372777
  H      -8.278499     -3.870311      2.914780
  H      -5.808985     -1.323372      5.295440
  H      -7.944361     -6.414882      6.226220
  H      -9.764990     -8.112273      6.202700
  H     -10.873296     -8.733259      4.037718
  H      -8.354182     -5.960473      1.941727
  H      -1.704089     -3.666966      6.483690
  H      -1.950035     -6.274024      8.004692
  H      -1.858706     -4.595950      8.658976
  H      -3.764136     -3.310709      8.900158
  H       0.222998     -4.144756      4.501642
  H       2.680435     -4.029373      4.513355
  H       3.965584     -4.708416      6.583783
  H       0.269536     -5.511924      8.615079
  N      -2.583987     -2.936397      4.866099
  H      -2.966294     -2.018657      5.099806
  H      -1.567299     -2.927351      4.807425
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668034-VIBB/orca E -6877.968603452849
  N      -3.164337     -3.932959      2.551478
  C      -2.840086     -4.887448      1.508608
  C      -2.217307     -6.092745      2.158611
  N      -3.123608     -6.509632      3.257426
  C      -4.286749     -7.231467      2.662208
  C      -5.508257     -6.966759      3.489226
  N      -5.534403     -5.548033      3.824618
  Mo     -3.808259     -4.614999      4.408187
  N      -2.020928     -5.329513      5.307854
  C      -1.544847     -6.700121      5.126968
  C      -2.449730     -7.452391      4.188157
  H      -1.546622     -7.226850      6.098635
  H      -0.498330     -6.684353      4.778943
  H      -3.238444     -7.956333      4.761398
  H      -1.910690     -8.209913      3.597642
  H      -6.397959     -7.244201      2.908411
  H      -5.537627     -7.589548      4.405432
  H      -4.450585     -6.855758      1.645782
  H      -4.049833     -8.303632      2.600442
  H      -2.114963     -4.460607      0.801372
  H      -3.735286     -5.169363      0.919459
  H      -1.230507     -5.853941      2.574912
  H      -2.112137     -6.929942      1.448521
  C      -2.977197     -2.530951      2.157594
  C      -4.131196     -2.111832      1.190297
  C      -4.088934     -0.667845      0.798228
  S      -3.943380     -0.104987     -0.727169
  C      -4.210863      0.354363      1.901861
  O      -4.282281      0.062458      3.082910
  C      -1.583413     -2.243913      1.612494
  C      -1.259465     -2.369066      0.251762
  C       0.045861     -2.158711     -0.197831
  C       1.066473     -1.828208      0.695403
  C       0.726345     -1.683544      2.034537
  F       1.695343     -1.372861      2.935405
  C      -0.571073     -1.856761      2.500271
  C      -6.903305     -5.013696      4.132969
  C      -7.257775     -3.810029      3.219168
  C      -7.129764     -2.482297      3.905655
  S      -8.253198     -1.263241      3.762815
  C      -5.975415     -2.255284      4.695834
  O      -4.999043     -3.079056      4.774352
  C      -7.999787     -6.064371      4.102049
  C      -8.392318     -6.667574      5.302820
  C      -9.402760     -7.632077      5.318097
  C     -10.036821     -8.014181      4.136197
  C      -9.634569     -7.403504      2.952216
  F     -10.240040     -7.759821      1.792251
  C      -8.636460     -6.439320      2.908963
  C      -1.452029     -4.748462      6.493187
  C      -2.215644     -5.230770      7.831523
  C      -3.647023     -5.054554      7.598814
  S      -4.423625     -6.135334      6.592568
  C      -4.333734     -3.854518      8.150644
  O      -5.454557     -3.485527      7.843526
  C       0.058932     -4.860229      6.566298
  C       0.791201     -4.445268      5.439646
  C       2.182371     -4.391601      5.471855
  C       2.879157     -4.778150      6.619701
  C       2.139458     -5.202297      7.716074
  F       2.793461     -5.580857      8.840619
  C       0.747124     -5.247764      7.718312
  H      -3.112699     -1.931447      3.059051
  H      -5.069533     -2.271972      1.746156
  H      -4.149845     -2.738165      0.289611
  H      -4.234529      1.407415      1.540135
  H      -2.032525     -2.610832     -0.478539
  H       0.273965     -2.259920     -1.259738
  H       2.094288     -1.672030      0.367871
  H      -0.765739     -1.685860      3.557567
  H      -6.864014     -4.669487      5.179551
  H      -6.611749     -3.835141      2.324173
  H      -8.290935     -3.894150      2.863173
  H      -5.862973     -1.308170      5.239783
  H      -7.904200     -6.370886      6.233236
  H      -9.705669     -8.087944      6.261674
  H     -10.831855     -8.759796      4.121620
  H      -8.372975     -5.993883      1.948129
  H      -1.694531     -3.675877      6.487520
  H      -1.956482     -6.286584      8.000514
  H      -1.845483     -4.611268      8.661388
  H      -3.725897     -3.301584      8.908161
  H       0.265162     -4.136933      4.533823
  H       2.724524     -4.027596      4.596961
  H       3.967258     -4.748076      6.675214
  H       0.232994     -5.574959      8.621758
  N      -2.628016     -2.928945      4.880142
  H      -3.038793     -2.027283      5.121709
  H      -1.612033     -2.901758      4.827330
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668034-VIBB/orca E -7480.715570068079
  N      -3.148491     -3.933292      2.527324
  C      -2.833873     -4.889275      1.488097
  C      -2.208596     -6.088650      2.147079
  N      -3.118044     -6.498594      3.246408
  C      -4.287727     -7.213317      2.657100
  C      -5.500586     -6.940275      3.490666
  N      -5.527823     -5.518430      3.812781
  Mo     -3.789896     -4.582505      4.386730
  N      -2.008866     -5.320634      5.305563
  C      -1.541987     -6.693140      5.114043
  C      -2.453488     -7.441824      4.179758
  H      -1.542017     -7.221057      6.085043
  H      -0.495658     -6.681986      4.765386
  H      -3.246122     -7.940040      4.752542
  H      -1.919810     -8.205748      3.592517
  H      -6.393402     -7.223559      2.917389
  H      -5.528150     -7.558187      4.410314
  H      -4.452456     -6.841921      1.639442
  H      -4.054880     -8.286602      2.597381
  H      -2.114036     -4.466117      0.771944
  H      -3.729847     -5.174979      0.902127
  H      -1.225039     -5.844197      2.567041
  H      -2.098795     -6.932640      1.445699
  C      -2.970320     -2.531608      2.146149
  C      -4.138292     -2.102531      1.198906
  C      -4.110156     -0.653065      0.830754
  S      -3.976154     -0.060505     -0.684625
  C      -4.240517      0.346971      1.953558
  O      -4.314079      0.032676      3.128521
  C      -1.585508     -2.240973      1.586320
  C      -1.279529     -2.342449      0.220249
  C       0.023629     -2.138910     -0.238495
  C       1.057476     -1.841886      0.650962
  C       0.734117     -1.721363      1.996573
  F       1.717816     -1.444670      2.893069
  C      -0.560683     -1.884931      2.472445
  C      -6.901946     -4.993820      4.110447
  C      -7.268624     -3.811631      3.174955
  C      -7.160934     -2.478016      3.850153
  S      -8.289257     -1.265944      3.694791
  C      -6.011720     -2.243081      4.647863
  O      -5.029248     -3.054006      4.730892
  C      -7.989473     -6.055484      4.100593
  C      -8.373264     -6.642763      5.311945
  C      -9.370235     -7.620200      5.345041
  C      -9.998859     -8.032252      4.170582
  C      -9.605705     -7.436841      2.975947
  F     -10.207149     -7.821720      1.823011
  C      -8.623234     -6.458553      2.915406
  C      -1.446052     -4.756057      6.491843
  C      -2.213657     -5.237629      7.840642
  C      -3.638674     -5.044337      7.612905
  S      -4.433633     -6.088494      6.582433
  C      -4.301523     -3.829660      8.164044
  O      -5.414815     -3.439922      7.856076
  C       0.064953     -4.882236      6.582024
  C       0.815839     -4.451405      5.474755
  C       2.206642     -4.404044      5.531940
  C       2.883500     -4.812717      6.683251
  C       2.125204     -5.253658      7.759691
  F       2.759339     -5.656148      8.887483
  C       0.733373     -5.292595      7.737990
  H      -3.095133     -1.946372      3.059171
  H      -5.068272     -2.277992      1.763450
  H      -4.166090     -2.715780      0.289432
  H      -4.268662      1.405771      1.609265
  H      -2.064805     -2.560451     -0.504184
  H       0.239912     -2.219492     -1.304476
  H       2.083745     -1.693258      0.315719
  H      -0.745484     -1.731026      3.534149
  H      -6.864541     -4.633220      5.151119
  H      -6.619218     -3.839506      2.282815
  H      -8.297863     -3.914873      2.812335
  H      -5.916617     -1.294165      5.193423
  H      -7.887835     -6.323816      6.236203
  H      -9.666757     -8.063127      6.296595
  H     -10.783149     -8.789008      4.169374
  H      -8.367155     -6.025962      1.946901
  H      -1.682027     -3.682215      6.493138
  H      -1.958612     -6.296010      7.999374
  H      -1.826966     -4.623569      8.666036
  H      -3.680708     -3.289511      8.920189
  H       0.305344     -4.128745      4.565309
  H       2.765794     -4.027104      4.673936
  H       3.970535     -4.787998      6.756314
  H       0.203536     -5.634135      8.626381
  N      -2.672247     -2.920524      4.896411
  H      -3.112104     -2.035852      5.143441
  H      -1.657401     -2.873913      4.848896
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668034-VIBB/orca E -7480.720023562935
  N      -3.133481     -3.930620      2.511476
  C      -2.823586     -4.886754      1.472530
  C      -2.197998     -6.083096      2.138417
  N      -3.112634     -6.488076      3.235976
  C      -4.286569     -7.197333      2.650194
  C      -5.492197     -6.920506      3.492235
  N      -5.522661     -5.495307      3.802644
  Mo     -3.774669     -4.555481      4.362967
  N      -2.003870     -5.309332      5.299586
  C      -1.537732     -6.681154      5.101233
  C      -2.455028     -7.429834      4.173402
  H      -1.530409     -7.208577      6.072362
  H      -0.492861     -6.670763      4.748283
  H      -3.249364     -7.923172      4.747833
  H      -1.923831     -8.198873      3.590459
  H      -6.387700     -7.211962      2.927667
  H      -5.513306     -7.534094      4.414996
  H      -4.453782     -6.828095      1.632370
  H      -4.056826     -8.271446      2.590558
  H      -2.107414     -4.464526      0.751912
  H      -3.719829     -5.173862      0.888199
  H      -1.218934     -5.830762      2.564219
  H      -2.079868     -6.931919      1.444411
  C      -2.960603     -2.526576      2.136490
  C      -4.137065     -2.087743      1.203820
  C      -4.115157     -0.633676      0.856366
  S      -3.980699     -0.019555     -0.651015
  C      -4.255466      0.349217      1.991038
  O      -4.341143      0.018650      3.161022
  C      -1.580962     -2.237111      1.565398
  C      -1.287633     -2.320040      0.195771
  C       0.014603     -2.123450     -0.268895
  C       1.057780     -1.853850      0.618230
  C       0.746866     -1.754070      1.968565
  F       1.740951     -1.503188      2.861064
  C      -0.546093     -1.910778      2.451644
  C      -6.900526     -4.981205      4.095941
  C      -7.281387     -3.821075      3.138419
  C      -7.191267     -2.481020      3.801914
  S      -8.326193     -1.276815      3.634324
  C      -6.047610     -2.239380      4.606876
  O      -5.058269     -3.041452      4.688858
  C      -7.980164     -6.052310      4.110592
  C      -8.352920     -6.628147      5.331018
  C      -9.338030     -7.616735      5.379655
  C      -9.964560     -8.051469      4.212095
  C      -9.581838     -7.465701      3.009089
  F     -10.182470     -7.872368      1.863049
  C      -8.614586     -6.475967      2.933532
  C      -1.447449     -4.753947      6.488051
  C      -2.221886     -5.241153      7.841180
  C      -3.643581     -5.032729      7.619068
  S      -4.454857     -6.044188      6.566190
  C      -4.285391     -3.806773      8.168834
  O      -5.392692     -3.399656      7.861405
  C       0.063312     -4.895162      6.592305
  C       0.828900     -4.450085      5.501340
  C       2.219762     -4.416962      5.574763
  C       2.880947     -4.851760      6.725167
  C       2.107770     -5.306380      7.785218
  F       2.725786     -5.737137      8.911418
  C       0.716203     -5.332617      7.747477
  H      -3.074523     -1.950433      3.056774
  H      -5.061645     -2.274545      1.773104
  H      -4.170698     -2.690097      0.287395
  H      -4.281908      1.412446      1.660815
  H      -2.081668     -2.517756     -0.524559
  H       0.222804     -2.186803     -1.337569
  H       2.083041     -1.710786      0.277708
  H      -0.725160     -1.772248      3.516673
  H      -6.862838     -4.600937      5.129150
  H      -6.629581     -3.852478      2.248440
  H      -8.307451     -3.943702      2.772665
  H      -5.969792     -1.291256      5.157213
  H      -7.867298     -6.292476      6.249138
  H      -9.626750     -8.050878      6.337569
  H     -10.739213     -8.817745      4.222311
  H      -8.367436     -6.051824      1.959038
  H      -1.675913     -3.679256      6.497360
  H      -1.969845     -6.301798      7.986732
  H      -1.821885     -4.633840      8.664703
  H      -3.654047     -3.274510      8.921822
  H       0.329694     -4.109998      4.591878
  H       2.793441     -4.031499      4.730658
  H       3.967309     -4.838269      6.809246
  H       0.175291     -5.688541      8.623030
  N      -2.723954     -2.918094      4.912773
  H      -3.191435     -2.050453      5.166509
  H      -1.710093     -2.847600      4.872399
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668034-VIBB/orca E -7480.335395067966
  N      -3.129676     -3.920381      2.544071
  C      -2.804091     -4.870533      1.487917
  C      -2.184965     -6.076762      2.146620
  N      -3.109079     -6.488887      3.234221
  C      -4.275787     -7.202799      2.640279
  C      -5.483900     -6.942475      3.492225
  N      -5.525614     -5.513460      3.804145
  Mo     -3.778993     -4.569267      4.345689
  N      -2.029160     -5.302314      5.282913
  C      -1.531227     -6.663844      5.099643
  C      -2.445617     -7.424094      4.180262
  H      -1.500419     -7.182311      6.074714
  H      -0.491410     -6.642021      4.732427
  H      -3.233014     -7.919537      4.761531
  H      -1.902418     -8.189418      3.603259
  H      -6.378240     -7.247369      2.935082
  H      -5.484546     -7.557117      4.414356
  H      -4.449537     -6.828106      1.625658
  H      -4.043014     -8.276251      2.575092
  H      -2.084859     -4.436305      0.782257
  H      -3.699436     -5.147919      0.899457
  H      -1.213398     -5.809549      2.583735
  H      -2.047024     -6.920216      1.450909
  C      -2.946347     -2.501017      2.141472
  C      -4.110364     -2.064537      1.196435
  C      -4.064406     -0.611289      0.839093
  S      -3.892025     -0.026307     -0.678102
  C      -4.210427      0.390212      1.947087
  O      -4.328350      0.081750      3.122766
  C      -1.556458     -2.226187      1.572931
  C      -1.250519     -2.323697      0.205829
  C       0.055479     -2.127114     -0.250727
  C       1.089410     -1.839536      0.642277
  C       0.769232     -1.730568      1.990603
  F       1.752881     -1.452615      2.883476
  C      -0.525934     -1.896931      2.466460
  C      -6.899992     -5.003068      4.113369
  C      -7.290665     -3.850129      3.143875
  C      -7.198073     -2.504422      3.804757
  S      -8.341508     -1.305706      3.629533
  C      -6.059552     -2.265619      4.614380
  O      -5.064721     -3.083786      4.674047
  C      -7.982677     -6.071778      4.152803
  C      -8.350393     -6.649340      5.374915
  C      -9.339950     -7.635578      5.422999
  C      -9.973035     -8.062621      4.254052
  C      -9.590969     -7.470070      3.052377
  F     -10.198027     -7.870328      1.906456
  C      -8.624567     -6.486580      2.977521
  C      -1.473744     -4.723477      6.480269
  C      -2.260135     -5.232684      7.812941
  C      -3.693996     -5.023257      7.602077
  S      -4.511723     -6.033378      6.541677
  C      -4.335664     -3.802991      8.149551
  O      -5.447091     -3.397898      7.849377
  C       0.036627     -4.876206      6.577926
  C       0.793686     -4.429986      5.478924
  C       2.187436     -4.429346      5.525325
  C       2.859373     -4.888538      6.661519
  C       2.094086     -5.338372      7.731151
  F       2.719987     -5.795168      8.841236
  C       0.700476     -5.339057      7.717106
  H      -3.054094     -1.907006      3.048602
  H      -5.041590     -2.239481      1.759354
  H      -4.136895     -2.675429      0.286211
  H      -4.210234      1.450001      1.606758
  H      -2.036382     -2.530848     -0.520429
  H       0.272736     -2.198687     -1.317398
  H       2.116179     -1.689190      0.307959
  H      -0.718736     -1.752743      3.529457
  H      -6.855619     -4.602076      5.138173
  H      -6.637906     -3.886395      2.254683
  H      -8.318033     -3.979077      2.784956
  H      -5.987714     -1.327321      5.179186
  H      -7.858548     -6.319372      6.292155
  H      -9.626812     -8.073127      6.380383
  H     -10.750270     -8.826367      4.262893
  H      -8.379985     -6.057983      2.003873
  H      -1.691774     -3.649420      6.497639
  H      -2.006529     -6.293362      7.942977
  H      -1.860861     -4.630361      8.642357
  H      -3.707407     -3.254274      8.893552
  H       0.281223     -4.073264      4.581637
  H       2.758520     -4.055718      4.673737
  H       3.947536     -4.899454      6.724951
  H       0.173424     -5.701625      8.598911
  N      -2.770699     -2.941723      4.933024
  H      -3.240569     -2.075636      5.199119
  H      -1.754613     -2.847190      4.903236
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668034-VIBB/orca E -7480.720300347487
  N      -3.126933     -3.908423      2.583918
  C      -2.787514     -4.851422      1.506733
  C      -2.171805     -6.066197      2.155268
  N      -3.105725     -6.487265      3.230933
  C      -4.265741     -7.204211      2.628552
  C      -5.474399     -6.960572      3.490592
  N      -5.528812     -5.527681      3.803927
  Mo     -3.780941     -4.578606      4.329770
  N      -2.055277     -5.299238      5.265118
  C      -1.529220     -6.651137      5.095909
  C      -2.440072     -7.419949      4.183495
  H      -1.478650     -7.160201      6.074726
  H      -0.493144     -6.621629      4.718577
  H      -3.222632     -7.918202      4.767913
  H      -1.885491     -8.181480      3.611913
  H      -6.367481     -7.278186      2.940646
  H      -5.456163     -7.578149      4.410385
  H      -4.444679     -6.826434      1.616074
  H      -4.029650     -8.277134      2.559377
  H      -2.067497     -4.403479      0.815264
  H      -3.681542     -5.118823      0.913771
  H      -1.208305     -5.783537      2.603871
  H      -2.014193     -6.904424      1.458690
  C      -2.930200     -2.471632      2.148917
  C      -4.086789     -2.041843      1.197374
  C      -4.017768     -0.590450      0.827033
  S      -3.818475     -0.038458     -0.701191
  C      -4.158338      0.431153      1.907714
  O      -4.295726      0.146171      3.090042
  C      -1.533214     -2.212016      1.575412
  C      -1.219762     -2.327280      0.210078
  C       0.089486     -2.135870     -0.242893
  C       1.118308     -1.833375      0.652300
  C       0.793360     -1.709580      1.999389
  F       1.770550     -1.409308      2.888548
  C      -0.503609     -1.877098      2.471931
  C      -6.901645     -5.021583      4.122921
  C      -7.301429     -3.873004      3.143296
  C      -7.210324     -2.523171      3.807323
  S      -8.363585     -1.331219      3.626781
  C      -6.076458     -2.286999      4.621382
  O      -5.075810     -3.123004      4.654654
  C      -7.984539     -6.090318      4.186593
  C      -8.348198     -6.665086      5.411981
  C      -9.339081     -7.652878      5.462048
  C      -9.974247     -8.081236      4.292347
  C      -9.591865     -7.486811      3.089630
  F     -10.201185     -7.889173      1.944195
  C      -8.629393     -6.505540      3.012950
  C      -1.499863     -4.703021      6.475726
  C      -2.296853     -5.226256      7.792798
  C      -3.742176     -5.012524      7.596721
  S      -4.569007     -6.012661      6.523271
  C      -4.377418     -3.794589      8.142608
  O      -5.490473     -3.385087      7.850323
  C       0.009654     -4.868044      6.567509
  C       0.757229     -4.416070      5.461130
  C       2.152937     -4.437994      5.482178
  C       2.836451     -4.918601      6.604834
  C       2.080193     -5.369574      7.682593
  F       2.713950     -5.848855      8.776970
  C       0.684853     -5.352957      7.690794
  H      -3.029225     -1.859403      3.042372
  H      -5.020788     -2.203355      1.760712
  H      -4.113722     -2.664438      0.295860
  H      -4.127531      1.493019      1.556133
  H      -2.000669     -2.542973     -0.518881
  H       0.312388     -2.218729     -1.307955
  H       2.146399     -1.681815      0.320815
  H      -0.707529     -1.720635      3.532364
  H      -6.853746     -4.604197      5.140428
  H      -6.647018     -3.911373      2.255202
  H      -8.328870     -4.007768      2.788041
  H      -6.009959     -1.359310      5.201266
  H      -7.853792     -6.334102      6.327923
  H      -9.624900     -8.089797      6.420554
  H     -10.751324     -8.845433      4.302024
  H      -8.386404     -6.076917      2.038486
  H      -1.705853     -3.629756      6.502770
  H      -2.045069     -6.287268      7.908876
  H      -1.890678     -4.626711      8.623010
  H      -3.750345     -3.233463      8.878823
  H       0.230079     -4.045938      4.576145
  H       2.720435     -4.070296      4.624934
  H       3.925699     -4.946607      6.649008
  H       0.172910     -5.724832      8.578403
  N      -2.815217     -2.967264      4.959731
  H      -3.285980     -2.102811      5.240197
  H      -1.796687     -2.850892      4.943308
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668034-VIBB/orca E -7480.726289363794
  N      -3.118168     -3.894444      2.533433
  C      -2.803572     -4.848561      1.479216
  C      -2.186285     -6.051114      2.141842
  N      -3.112873     -6.458938      3.228160
  C      -4.283587     -7.164534      2.635465
  C      -5.481461     -6.907050      3.492185
  N      -5.527491     -5.479056      3.797141
  Mo     -3.768303     -4.520102      4.331682
  N      -2.034007     -5.276704      5.291552
  C      -1.545139     -6.640873      5.090662
  C      -2.464711     -7.398003      4.172942
  H      -1.511921     -7.166280      6.062121
  H      -0.506023     -6.619015      4.721516
  H      -3.259751     -7.885139      4.751022
  H      -1.930691     -8.170522      3.596819
  H      -6.380404     -7.215627      2.941203
  H      -5.476699     -7.520080      4.415219
  H      -4.457699     -6.784339      1.622755
  H      -4.051862     -8.238057      2.563947
  H      -2.084810     -4.417345      0.767744
  H      -3.701656     -5.123692      0.893727
  H      -1.217125     -5.785010      2.582071
  H      -2.047939     -6.898052      1.450191
  C      -2.932688     -2.483252      2.128749
  C      -4.113871     -2.051932      1.208629
  C      -4.081269     -0.597455      0.859661
  S      -3.931440      0.008034     -0.650500
  C      -4.218550      0.387284      1.988510
  O      -4.322410      0.054237      3.157539
  C      -1.553098     -2.225089      1.543641
  C      -1.269923     -2.317992      0.172960
  C       0.032716     -2.140653     -0.300062
  C       1.084276     -1.879570      0.580506
  C       0.785815     -1.777419      1.934398
  F       1.787765     -1.527590      2.816537
  C      -0.504892     -1.924621      2.426032
  C      -6.907880     -4.983208      4.089813
  C      -7.305847     -3.846444      3.102718
  C      -7.236806     -2.494870      3.751791
  S      -8.382825     -1.303737      3.559172
  C      -6.106384     -2.245559      4.569757
  O      -5.109217     -3.049249      4.630814
  C      -7.966172     -6.075373      4.139476
  C      -8.317584     -6.639507      5.370344
  C      -9.277786     -7.653687      5.438837
  C      -9.897741     -8.126175      4.281906
  C      -9.534263     -7.550198      3.067056
  F     -10.130059     -7.995949      1.930923
  C      -8.597359     -6.534208      2.971175
  C      -1.479390     -4.728114      6.497712
  C      -2.268373     -5.243885      7.827311
  C      -3.690229     -5.001590      7.624125
  S      -4.536744     -5.961662      6.549469
  C      -4.287743     -3.762902      8.189689
  O      -5.386169     -3.318976      7.901547
  C       0.025840     -4.899702      6.605473
  C       0.794922     -4.426079      5.527107
  C       2.186156     -4.443656      5.582480
  C       2.844630     -4.947932      6.708080
  C       2.067196     -5.423168      7.756871
  F       2.680050     -5.923239      8.856018
  C       0.673592     -5.406441      7.733054
  H      -3.026006     -1.891671      3.042759
  H      -5.032392     -2.234318      1.790033
  H      -4.158038     -2.657984      0.295206
  H      -4.219917      1.463980      1.664243
  H      -2.071247     -2.507569     -0.542456
  H       0.233834     -2.207102     -1.370100
  H       2.108759     -1.745370      0.232975
  H      -0.679733     -1.787614      3.492145
  H      -6.874086     -4.570264      5.109044
  H      -6.643354     -3.881523      2.221068
  H      -8.326613     -3.992202      2.732244
  H      -6.044432     -1.310443      5.142596
  H      -7.834856     -6.277113      6.279929
  H      -9.551427     -8.078624      6.405552
  H     -10.651052     -8.913368      4.308969
  H      -8.364473     -6.119913      1.989074
  H      -1.686319     -3.652771      6.535005
  H      -2.033845     -6.311861      7.940520
  H      -1.851782     -4.661223      8.661421
  H      -3.631255     -3.241140      8.929244
  H       0.292441     -4.035427      4.640110
  H       2.766966     -4.049053      4.746707
  H       3.931991     -4.973753      6.778496
  H       0.134028     -5.792109      8.598013
  N      -2.787662     -2.890443      4.965399
  H      -3.271049     -2.038383      5.234883
  H      -1.776269     -2.783953      4.939167
