90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.026941940629
  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      -2.339772     -2.791863      3.645018
  H      -1.543875     -3.589942      4.819196
  H      -2.769768     -2.589986      5.201753
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.146384524764
  N      -3.240026     -4.114235      2.664174
  C      -2.862264     -4.992756      1.569097
  C      -2.270338     -6.251487      2.193946
  N      -3.177146     -6.669310      3.293763
  C      -4.298916     -7.435002      2.699260
  C      -5.543963     -7.157632      3.528818
  N      -5.510682     -5.750808      3.861332
  Mo     -3.856476     -4.863140      4.369663
  N      -2.126006     -5.364260      5.120319
  C      -1.542233     -6.689631      5.105724
  C      -2.445720     -7.551885      4.235188
  H      -1.490643     -7.109118      6.119801
  H      -0.514726     -6.654050      4.719169
  H      -3.184135     -8.056479      4.866247
  H      -1.871774     -8.302924      3.679711
  H      -6.436602     -7.421230      2.954289
  H      -5.559168     -7.758298      4.454813
  H      -4.476748     -7.080052      1.680194
  H      -4.067067     -8.503943      2.661699
  H      -2.114309     -4.524923      0.923919
  H      -3.746228     -5.233806      0.958090
  H      -1.283307     -6.015873      2.602326
  H      -2.162461     -7.058455      1.460913
  C      -3.044338     -2.695400      2.377114
  C      -4.078529     -2.149375      1.341913
  C      -3.879228     -0.694347      1.067623
  S      -3.564857     -0.121592     -0.445007
  C      -3.950064      0.266790      2.162144
  O      -4.081372     -0.026218      3.341169
  C      -1.610966     -2.366885      1.940898
  C      -1.208084     -2.429835      0.606157
  C       0.091047     -2.109899      0.235749
  C       1.022413     -1.711475      1.180467
  C       0.613619     -1.638869      2.499042
  F       1.496596     -1.241245      3.446573
  C      -0.673929     -1.958227      2.894834
  C      -6.801695     -5.134902      4.212083
  C      -7.051107     -3.878668      3.334661
  C      -6.756211     -2.590060      4.056583
  S      -7.847935     -1.311443      3.949406
  C      -5.586209     -2.447633      4.784720
  O      -4.695995     -3.384467      4.799277
  C      -7.986166     -6.080518      4.144486
  C      -8.456717     -6.660349      5.318969
  C      -9.551189     -7.514069      5.301128
  C     -10.195884     -7.806026      4.108703
  C      -9.714425     -7.224879      2.947596
  F     -10.324012     -7.498441      1.769428
  C      -8.624372     -6.372311      2.938967
  C      -1.572608     -4.542021      6.208584
  C      -2.276818     -4.954947      7.551859
  C      -3.748923     -4.936275      7.330875
  S      -4.444029     -6.276375      6.553589
  C      -4.593018     -3.861622      7.752164
  O      -5.767631     -3.717526      7.407010
  C      -0.054449     -4.575541      6.253637
  C       0.629895     -4.401489      5.049693
  C       2.012550     -4.392131      5.007828
  C       2.750151     -4.554072      6.171901
  C       2.058659     -4.722627      7.358445
  F       2.752875     -4.876445      8.511002
  C       0.673413     -4.741344      7.425296
  H      -3.236200     -2.151455      3.302500
  H      -5.071382     -2.274255      1.786304
  H      -4.027308     -2.707329      0.406720
  H      -3.858231      1.320264      1.846995
  H      -1.908041     -2.698064     -0.171525
  H       0.377439     -2.163659     -0.804971
  H       2.035180     -1.449466      0.910495
  H      -0.936868     -1.869234      3.936753
  H      -6.744043     -4.804754      5.263712
  H      -6.431338     -3.951545      2.429792
  H      -8.095798     -3.845788      3.022141
  H      -5.380257     -1.521946      5.318219
  H      -7.969198     -6.435555      6.258234
  H      -9.908614     -7.950667      6.223038
  H     -11.053333     -8.462200      4.069686
  H      -8.298435     -5.950520      1.998396
  H      -1.861983     -3.502115      6.055657
  H      -1.939186     -5.956252      7.834950
  H      -1.999371     -4.234479      8.323634
  H      -4.118972     -3.124367      8.431413
  H       0.065447     -4.250115      4.138461
  H       2.521198     -4.247767      4.065476
  H       3.830315     -4.544301      6.170955
  H       0.209375     -4.876855      8.390316
  N      -2.499998     -3.189129      4.522926
  H      -2.371135     -2.700511      3.623407
  H      -1.565495     -3.455498      4.812039
  H      -2.811489     -2.480606      5.191862
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.215414939635
  N      -3.247536     -4.066882      2.673241
  C      -2.860302     -4.956710      1.587245
  C      -2.257446     -6.206800      2.213009
  N      -3.164848     -6.637507      3.309941
  C      -4.282860     -7.406990      2.704012
  C      -5.537377     -7.146730      3.524304
  N      -5.527583     -5.737421      3.868907
  Mo     -3.866266     -4.833810      4.405489
  N      -2.116318     -5.360244      5.188076
  C      -1.543565     -6.691820      5.150844
  C      -2.436173     -7.529515      4.254038
  H      -1.507925     -7.135264      6.157825
  H      -0.509694     -6.654182      4.777213
  H      -3.183229     -8.040249      4.870605
  H      -1.858556     -8.274751      3.690768
  H      -6.422268     -7.416263      2.938096
  H      -5.555695     -7.755314      4.446610
  H      -4.456455     -7.045512      1.685246
  H      -4.039889     -8.475059      2.660768
  H      -2.115530     -4.484484      0.940009
  H      -3.741177     -5.213846      0.974073
  H      -1.271185     -5.966914      2.624829
  H      -2.144191     -7.013157      1.476959
  C      -3.058885     -2.643777      2.345085
  C      -4.080982     -2.115716      1.285884
  C      -3.877343     -0.664203      0.983204
  S      -3.549553     -0.107535     -0.530085
  C      -3.959349      0.317167      2.073360
  O      -4.101482      0.028491      3.255301
  C      -1.609625     -2.330926      1.893417
  C      -1.239977     -2.449630      0.547845
  C       0.055491     -2.163983      0.125565
  C       1.024725     -1.745454      1.027862
  C       0.654221     -1.615018      2.355439
  F       1.572479     -1.202621      3.262920
  C      -0.628910     -1.894233      2.803076
  C      -6.838249     -5.134730      4.210140
  C      -7.098270     -3.871244      3.336103
  C      -6.835556     -2.574068      4.060697
  S      -7.942307     -1.310258      3.943288
  C      -5.673896     -2.408665      4.806324
  O      -4.757134     -3.333628      4.836984
  C      -8.009257     -6.096864      4.123224
  C      -8.483435     -6.692969      5.292463
  C      -9.568836     -7.565004      5.256698
  C     -10.199175     -7.858493      4.051918
  C      -9.713121     -7.260161      2.897530
  F     -10.308190     -7.534442      1.710696
  C      -8.633445     -6.389886      2.906130
  C      -1.543031     -4.578329      6.316870
  C      -2.263914     -5.024818      7.639509
  C      -3.739486     -4.965407      7.411717
  S      -4.436061     -6.272726      6.582212
  C      -4.562271     -3.878296      7.871368
  O      -5.734454     -3.685803      7.531491
  C      -0.024113     -4.626827      6.341386
  C       0.640656     -4.396275      5.129891
  C       2.025154     -4.381408      5.060528
  C       2.786430     -4.600124      6.205768
  C       2.114338     -4.827143      7.398814
  F       2.831292     -5.035305      8.528902
  C       0.726478     -4.848590      7.493091
  H      -3.277508     -2.066923      3.235313
  H      -5.080202     -2.230726      1.725201
  H      -4.023590     -2.693355      0.360505
  H      -3.865336      1.371268      1.748508
  H      -1.968052     -2.739189     -0.201259
  H       0.309991     -2.263725     -0.924294
  H       2.037454     -1.512368      0.717896
  H      -0.845543     -1.755103      3.852819
  H      -6.795424     -4.812781      5.264846
  H      -6.466792     -3.931369      2.436472
  H      -8.141355     -3.853495      3.011544
  H      -5.489678     -1.478092      5.344248
  H      -8.005729     -6.466366      6.241098
  H      -9.930834     -8.015282      6.175064
  H     -11.049822     -8.529109      3.998795
  H      -8.303266     -5.954537      1.968302
  H      -1.812742     -3.533806      6.216882
  H      -1.949689     -6.043966      7.891244
  H      -1.973296     -4.335308      8.439598
  H      -4.066328     -3.177502      8.578567
  H       0.059450     -4.200880      4.232821
  H       2.513894     -4.186383      4.110102
  H       3.870477     -4.588861      6.185967
  H       0.277576     -5.028548      8.462962
  N      -2.487821     -3.123660      4.593011
  H      -2.360839     -2.638301      3.666976
  H      -1.554402     -3.377994      4.883463
  H      -2.803677     -2.415533      5.265235
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.259482427513
  N      -3.252245     -4.025693      2.662325
  C      -2.861024     -4.934593      1.590260
  C      -2.250484     -6.171914      2.222140
  N      -3.155957     -6.607331      3.319794
  C      -4.275863     -7.379623      2.712595
  C      -5.533369     -7.129224      3.526553
  N      -5.543767     -5.717332      3.873360
  Mo     -3.870891     -4.795546      4.428197
  N      -2.102909     -5.349751      5.243676
  C      -1.548779     -6.691064      5.181332
  C      -2.433047     -7.507152      4.265105
  H      -1.530067     -7.156350      6.181117
  H      -0.508963     -6.655837      4.819531
  H      -3.189578     -8.019489      4.869691
  H      -1.857089     -8.250983      3.695304
  H      -6.413487     -7.406032      2.934163
  H      -5.552918     -7.740077      4.448666
  H      -4.447768     -7.016855      1.693087
  H      -4.024391     -8.447171      2.668821
  H      -2.119511     -4.466722      0.935895
  H      -3.740173     -5.208778      0.978007
  H      -1.263738     -5.929634      2.635041
  H      -2.136316     -6.982347      1.487852
  C      -3.075408     -2.602682      2.300852
  C      -4.092197     -2.099880      1.222109
  C      -3.901778     -0.649952      0.893754
  S      -3.571591     -0.098851     -0.617075
  C      -4.005540      0.346974      1.983569
  O      -4.153351      0.055853      3.164603
  C      -1.616726     -2.298421      1.848197
  C      -1.246528     -2.455581      0.502986
  C       0.053522     -2.193725      0.070608
  C       1.031472     -1.763583      0.963153
  C       0.660052     -1.594375      2.288378
  F       1.583371     -1.177464      3.189202
  C      -0.628221     -1.843256      2.743657
  C      -6.869940     -5.126121      4.203533
  C      -7.141403     -3.863694      3.323886
  C      -6.909338     -2.554308      4.038760
  S      -8.027101     -1.303942      3.904800
  C      -5.755835     -2.361751      4.798202
  O      -4.815746     -3.268487      4.852308
  C      -8.025465     -6.106066      4.108907
  C      -8.497702     -6.709755      5.278223
  C      -9.571196     -7.601081      5.235156
  C     -10.190061     -7.906140      4.023933
  C      -9.705079     -7.299207      2.870851
  F     -10.289221     -7.584218      1.680300
  C      -8.638652     -6.410191      2.885872
  C      -1.510552     -4.619651      6.407191
  C      -2.238963     -5.091552      7.712549
  C      -3.711466     -4.981743      7.479267
  S      -4.424154     -6.248222      6.605909
  C      -4.499031     -3.874283      7.974360
  O      -5.663122     -3.624875      7.644370
  C       0.008291     -4.688047      6.407603
  C       0.660557     -4.398868      5.196405
  C       2.047053     -4.380911      5.108950
  C       2.823180     -4.662106      6.234766
  C       2.163460     -4.949805      7.424303
  F       2.895279     -5.217883      8.531745
  C       0.774126     -4.970847      7.537809
  H      -3.320699     -1.997214      3.166221
  H      -5.095319     -2.216517      1.658495
  H      -4.025861     -2.693956      0.305991
  H      -3.923414      1.403066      1.652725
  H      -1.979723     -2.759678     -0.239199
  H       0.305930     -2.324743     -0.979586
  H       2.050377     -1.552113      0.647264
  H      -0.832229     -1.670226      3.795637
  H      -6.837508     -4.805099      5.258319
  H      -6.500646     -3.918131      2.428837
  H      -8.182916     -3.863650      2.989118
  H      -5.591013     -1.424039      5.333821
  H      -8.027210     -6.473424      6.231722
  H      -9.933380     -8.058114      6.153816
  H     -11.031837     -8.592267      3.964963
  H      -8.308724     -5.968193      1.947303
  H      -1.760868     -3.567338      6.364218
  H      -1.953798     -6.127253      7.936342
  H      -1.928142     -4.433384      8.535772
  H      -3.972695     -3.215058      8.703552
  H       0.070537     -4.156174      4.313031
  H       2.522409     -4.132587      4.159032
  H       3.910039     -4.652093      6.203114
  H       0.333915     -5.196984      8.506014
  N      -2.475112     -3.036752      4.630162
  H      -2.359311     -2.573600      3.695477
  H      -1.534825     -3.270276      4.919725
  H      -2.798839     -2.326228      5.298255
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.285843981632
  N      -3.247667     -3.992183      2.663302
  C      -2.858284     -4.913171      1.600057
  C      -2.244163     -6.142238      2.232360
  N      -3.149623     -6.583706      3.326291
  C      -4.274106     -7.349190      2.713697
  C      -5.530854     -7.106917      3.522484
  N      -5.554128     -5.696294      3.877119
  Mo     -3.870060     -4.766330      4.454940
  N      -2.091765     -5.350178      5.293392
  C      -1.556458     -6.700430      5.199672
  C      -2.436144     -7.496590      4.265990
  H      -1.551899     -7.188327      6.190085
  H      -0.512119     -6.666852      4.847947
  H      -3.201986     -8.012001      4.857124
  H      -1.864347     -8.238071      3.687401
  H      -6.407595     -7.383924      2.923771
  H      -5.554590     -7.724418      4.440993
  H      -4.441681     -6.978980      1.695666
  H      -4.019123     -8.416445      2.663239
  H      -2.118057     -4.449900      0.940031
  H      -3.736123     -5.195494      0.987195
  H      -1.257339     -5.903117      2.648948
  H      -2.130923     -6.953999      1.497478
  C      -3.078493     -2.573034      2.276926
  C      -4.090629     -2.094447      1.181780
  C      -3.917721     -0.646635      0.830372
  S      -3.586747     -0.101406     -0.678470
  C      -4.046966      0.366002      1.916214
  O      -4.200484      0.078199      3.095820
  C      -1.617726     -2.270787      1.807098
  C      -1.271412     -2.465467      0.458291
  C       0.022410     -2.228232     -0.008203
  C       1.024578     -1.787330      0.853297
  C       0.677705     -1.577528      2.179777
  F       1.623701     -1.155160      3.054651
  C      -0.606073     -1.794516      2.666285
  C      -6.890357     -5.115261      4.198033
  C      -7.168208     -3.852788      3.317574
  C      -6.961528     -2.539072      4.029792
  S      -8.083317     -1.295840      3.886789
  C      -5.816948     -2.331941      4.804439
  O      -4.861585     -3.219640      4.876956
  C      -8.033313     -6.108248      4.094117
  C      -8.503556     -6.721757      5.260529
  C      -9.566093     -7.627566      5.208775
  C     -10.175084     -7.937595      3.992627
  C      -9.691794     -7.320090      2.843352
  F     -10.267242     -7.609447      1.649414
  C      -8.637310     -6.416481      2.866341
  C      -1.493952     -4.666847      6.480652
  C      -2.225182     -5.160112      7.774562
  C      -3.690623     -5.011697      7.534428
  S      -4.423528     -6.235916      6.624845
  C      -4.443310     -3.884256      8.054212
  O      -5.595925     -3.584741      7.732846
  C       0.024324     -4.738797      6.466992
  C       0.670877     -4.393026      5.265969
  C       2.058127     -4.355797      5.176239
  C       2.840516     -4.681772      6.287560
  C       2.186056     -5.029290      7.464292
  F       2.924319     -5.340971      8.555757
  C       0.796278     -5.065084      7.581779
  H      -3.347369     -1.941951      3.118614
  H      -5.096365     -2.216363      1.614624
  H      -4.014534     -2.702082      0.274166
  H      -3.979486      1.421563      1.575314
  H      -2.022304     -2.784146     -0.261981
  H       0.251722     -2.391008     -1.060935
  H       2.041707     -1.598642      0.512901
  H      -0.775159     -1.582915      3.718193
  H      -6.865582     -4.799172      5.253776
  H      -6.519178     -3.899849      2.427193
  H      -8.207115     -3.865591      2.972030
  H      -5.668321     -1.392904      5.344843
  H      -8.039096     -6.481124      6.217759
  H      -9.927964     -8.092786      6.125389
  H     -11.008720     -8.635420      3.926798
  H      -8.308258     -5.965824      1.929630
  H      -1.736608     -3.608270      6.481632
  H      -1.960667     -6.206122      7.979884
  H      -1.900435     -4.525134      8.613158
  H      -3.889527     -3.262348      8.798516
  H       0.078161     -4.118158      4.392079
  H       2.526241     -4.055429      4.235937
  H       3.928774     -4.660373      6.254930
  H       0.357781     -5.335011      8.541579
  N      -2.451228     -2.974464      4.693392
  H      -2.340781     -2.526885      3.757986
  H      -1.504581     -3.199312      4.986087
  H      -2.784056     -2.267373      5.361220
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.301903012228
  N      -3.239430     -3.972438      2.648137
  C      -2.857964     -4.908310      1.595209
  C      -2.241832     -6.128925      2.231504
  N      -3.147397     -6.569525      3.323814
  C      -4.280216     -7.325241      2.711544
  C      -5.530810     -7.083042      3.519999
  N      -5.559116     -5.673258      3.875424
  Mo     -3.862674     -4.738996      4.465257
  N      -2.079582     -5.353144      5.320304
  C      -1.564200     -6.711409      5.199607
  C      -2.444705     -7.493245      4.258193
  H      -1.569144     -7.214851      6.182891
  H      -0.517009     -6.682550      4.854079
  H      -3.218516     -8.007913      4.840306
  H      -1.880070     -8.236291      3.673831
  H      -6.408035     -7.359875      2.921143
  H      -5.557080     -7.703352      4.437282
  H      -4.444678     -6.950910      1.694344
  H      -4.026195     -8.393016      2.656815
  H      -2.119659     -4.455446      0.925569
  H      -3.736332     -5.196683      0.984618
  H      -1.254630     -5.893266      2.650020
  H      -2.131396     -6.945360      1.500029
  C      -3.081553     -2.559143      2.239408
  C      -4.098192     -2.115054      1.130550
  C      -3.963043     -0.668853      0.756459
  S      -3.642476     -0.128104     -0.753380
  C      -4.130617      0.357690      1.834133
  O      -4.285825      0.077237      3.013632
  C      -1.623247     -2.245590      1.772429
  C      -1.257857     -2.453715      0.429268
  C       0.041873     -2.220602     -0.023010
  C       1.034301     -1.773771      0.848366
  C       0.666396     -1.549082      2.166998
  F       1.600847     -1.127245      3.055404
  C      -0.626216     -1.754252      2.635831
  C      -6.900155     -5.096979      4.190520
  C      -7.184395     -3.841041      3.302902
  C      -6.994549     -2.522765      4.007063
  S      -8.115522     -1.282574      3.855049
  C      -5.855786     -2.306187      4.792597
  O      -4.891338     -3.176670      4.881368
  C      -8.035719     -6.098699      4.092142
  C      -8.497715     -6.712467      5.262244
  C      -9.552377     -7.628130      5.215809
  C     -10.161300     -7.948289      4.002058
  C      -9.686392     -7.329803      2.849455
  F     -10.263040     -7.628463      1.658397
  C      -8.640723     -6.415938      2.866806
  C      -1.478374     -4.714794      6.521186
  C      -2.206742     -5.222212      7.811553
  C      -3.663216     -5.035422      7.568464
  S      -4.426374     -6.214251      6.630732
  C      -4.375376     -3.883975      8.104502
  O      -5.514976     -3.536086      7.792996
  C       0.040057     -4.790239      6.496457
  C       0.687583     -4.397722      5.310059
  C       2.075942     -4.344273      5.228354
  C       2.857114     -4.706981      6.329600
  C       2.201369     -5.104726      7.488965
  F       2.938868     -5.453221      8.569785
  C       0.811478     -5.152769      7.600625
  H      -3.374644     -1.909025      3.062065
  H      -5.103261     -2.254644      1.561815
  H      -4.008706     -2.734267      0.231757
  H      -4.092308      1.410806      1.478365
  H      -1.998140     -2.781237     -0.298373
  H       0.284707     -2.394729     -1.071697
  H       2.057915     -1.592659      0.521439
  H      -0.803260     -1.525561      3.685133
  H      -6.875000     -4.778789      5.245173
  H      -6.532293     -3.887634      2.414341
  H      -8.221644     -3.865246      2.951095
  H      -5.719483     -1.365998      5.336256
  H      -8.031765     -6.463734      6.217522
  H      -9.908586     -8.093683      6.135400
  H     -10.989269     -8.654280      3.940234
  H      -8.318323     -5.963985      1.927518
  H      -1.714910     -3.652801      6.558692
  H      -1.961817     -6.276055      8.004010
  H      -1.865154     -4.605632      8.658342
  H      -3.792613     -3.296591      8.856678
  H       0.097622     -4.099159      4.441086
  H       2.544338     -4.001189      4.302232
  H       3.946040     -4.676118      6.302729
  H       0.369204     -5.459205      8.548567
  N      -2.424450     -2.916783      4.733629
  H      -2.322533     -2.486779      3.802795
  H      -1.473324     -3.130388      5.026712
  H      -2.768601     -2.212650      5.397393
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.312101917624
  N      -3.221295     -3.955754      2.642380
  C      -2.849730     -4.895840      1.592144
  C      -2.233706     -6.114140      2.228115
  N      -3.143287     -6.558475      3.314728
  C      -4.284098     -7.298463      2.696645
  C      -5.528273     -7.056918      3.507380
  N      -5.556127     -5.649791      3.868398
  Mo     -3.849658     -4.719305      4.472792
  N      -2.069103     -5.364042      5.337226
  C      -1.568822     -6.727313      5.189594
  C      -2.452601     -7.495665      4.241358
  H      -1.578852     -7.245328      6.165404
  H      -0.519888     -6.701328      4.848509
  H      -3.233285     -8.011361      4.813689
  H      -1.893983     -8.238706      3.650936
  H      -6.407466     -7.329519      2.908988
  H      -5.557579     -7.683795      4.420617
  H      -4.443700     -6.914809      1.682220
  H      -4.034043     -8.366856      2.631747
  H      -2.111769     -4.448319      0.916168
  H      -3.728353     -5.182229      0.980785
  H      -1.248194     -5.882666      2.652751
  H      -2.122383     -6.931545      1.497081
  C      -3.073560     -2.549250      2.220646
  C      -4.097599     -2.139187      1.103404
  C      -4.002103     -0.695438      0.711990
  S      -3.690466     -0.158389     -0.799728
  C      -4.211491      0.340040      1.779819
  O      -4.371532      0.067691      2.959396
  C      -1.624455     -2.226858      1.741751
  C      -1.264400     -2.454815      0.400394
  C       0.033864     -2.232456     -0.060476
  C       1.032661     -1.779320      0.800927
  C       0.668443     -1.531230      2.116100
  F       1.608593     -1.106055      2.998043
  C      -0.625372     -1.717989      2.590462
  C      -6.898478     -5.076074      4.182185
  C      -7.187084     -3.825311      3.290734
  C      -7.008497     -2.507202      3.993836
  S      -8.124759     -1.265913      3.838370
  C      -5.875280     -2.291826      4.792065
  O      -4.906720     -3.150057      4.889513
  C      -8.030452     -6.082768      4.091997
  C      -8.481134     -6.697975      5.265823
  C      -9.530159     -7.620133      5.227258
  C     -10.144595     -7.946007      4.018044
  C      -9.681478     -7.325524      2.861761
  F     -10.264766     -7.629024      1.675260
  C      -8.642337     -6.404388      2.871282
  C      -1.475486     -4.763191      6.547944
  C      -2.205237     -5.287628      7.835519
  C      -3.654050     -5.073777      7.588806
  S      -4.443368     -6.205822      6.620094
  C      -4.332805     -3.902193      8.132596
  O      -5.459825     -3.516059      7.825495
  C       0.044440     -4.830834      6.526349
  C       0.698309     -4.393311      5.360038
  C       2.086694     -4.313126      5.298160
  C       2.861257     -4.699333      6.395802
  C       2.199310     -5.146514      7.533119
  F       2.930514     -5.520060      8.610060
  C       0.809424     -5.217445      7.627046
  H      -3.381727     -1.885823      3.030876
  H      -5.100055     -2.300075      1.533967
  H      -3.993997     -2.767012      0.211700
  H      -4.201852      1.389136      1.409296
  H      -2.008435     -2.792234     -0.319525
  H       0.271435     -2.423005     -1.107640
  H       2.056746     -1.610681      0.468678
  H      -0.792650     -1.462219      3.634817
  H      -6.869034     -4.757039      5.236279
  H      -6.533368     -3.870138      2.403241
  H      -8.222543     -3.856988      2.933388
  H      -5.750680     -1.355103      5.345814
  H      -8.009615     -6.445024      6.217373
  H      -9.877932     -8.086597      6.149774
  H     -10.968527     -8.657339      3.962207
  H      -8.329708     -5.950173      1.929663
  H      -1.713576     -3.699917      6.611024
  H      -1.972060     -6.346317      8.017137
  H      -1.854101     -4.685041      8.688403
  H      -3.729146     -3.342573      8.890434
  H       0.115285     -4.083090      4.490570
  H       2.559452     -3.929464      4.390337
  H       3.949888     -4.650157      6.383223
  H       0.359375     -5.558936      8.559283
  N      -2.398649     -2.877301      4.788138
  H      -2.298625     -2.454477      3.862398
  H      -1.445508     -3.085188      5.084431
  H      -2.758413     -2.180524      5.449782
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.319254887667
  N      -3.200076     -3.952001      2.624899
  C      -2.840605     -4.898884      1.578132
  C      -2.226462     -6.115098      2.216955
  N      -3.141264     -6.557324      3.299318
  C      -4.290691     -7.281164      2.678045
  C      -5.527310     -7.034702      3.493973
  N      -5.548956     -5.628730      3.855423
  Mo     -3.832172     -4.705229      4.465111
  N      -2.058941     -5.377630      5.334852
  C      -1.571022     -6.744527      5.169471
  C      -2.462045     -7.503947      4.221887
  H      -1.580807     -7.269954      6.141355
  H      -0.521812     -6.723167      4.828441
  H      -3.247839     -8.017007      4.789541
  H      -1.909981     -8.250182      3.629022
  H      -6.411040     -7.303744      2.900285
  H      -5.557626     -7.664763      4.405390
  H      -4.446373     -6.890953      1.665673
  H      -4.047850     -8.350956      2.605388
  H      -2.103397     -4.460678      0.894694
  H      -3.720767     -5.182737      0.967923
  H      -1.243054     -5.885171      2.646810
  H      -2.113290     -6.935822      1.489441
  C      -3.065895     -2.549143      2.190850
  C      -4.103691     -2.174297      1.071159
  C      -4.054365     -0.732385      0.669676
  S      -3.756181     -0.193331     -0.843989
  C      -4.306193      0.303325      1.730540
  O      -4.467708      0.033780      2.910069
  C      -1.626529     -2.207184      1.713072
  C      -1.249457     -2.431651      0.375713
  C       0.053792     -2.203677     -0.067823
  C       1.041019     -1.751859      0.808047
  C       0.658007     -1.505170      2.118064
  F       1.586351     -1.084706      3.015422
  C      -0.643280     -1.690217      2.572961
  C      -6.889314     -5.052496      4.172209
  C      -7.182572     -3.810526      3.272392
  C      -7.007160     -2.491139      3.970903
  S      -8.115227     -1.245655      3.810656
  C      -5.876744     -2.280681      4.778315
  O      -4.907478     -3.132800      4.880439
  C      -8.021969     -6.060546      4.102722
  C      -8.455517     -6.669836      5.286093
  C      -9.502217     -7.594953      5.267107
  C     -10.131461     -7.930205      4.068228
  C      -9.686009     -7.315035      2.902270
  F     -10.284808     -7.626881      1.725747
  C      -8.650145     -6.390270      2.892514
  C      -1.474159     -4.805231      6.551393
  C      -2.207424     -5.343318      7.836783
  C      -3.649758     -5.106048      7.589185
  S      -4.464837     -6.194055      6.593267
  C      -4.297070     -3.915126      8.135074
  O      -5.412767     -3.496848      7.831024
  C       0.047650     -4.867091      6.541737
  C       0.714383     -4.396155      5.396647
  C       2.102811     -4.295311      5.361786
  C       2.864252     -4.697784      6.462241
  C       2.189920     -5.182810      7.576405
  F       2.908371     -5.575431      8.655296
  C       0.800025     -5.271567      7.645193
  H      -3.387200     -1.880813      2.993719
  H      -5.100134     -2.363071      1.504430
  H      -3.986218     -2.806083      0.184162
  H      -4.328164      1.348947      1.350149
  H      -1.982888     -2.769897     -0.354351
  H       0.305182     -2.390671     -1.112437
  H       2.069637     -1.583133      0.490219
  H      -0.824549     -1.428738      3.614516
  H      -6.849486     -4.726328      5.223553
  H      -6.530736     -3.858703      2.383770
  H      -8.217525     -3.847608      2.913569
  H      -5.760746     -1.347198      5.340393
  H      -7.971472     -6.409929      6.229458
  H      -9.836800     -8.056401      6.197024
  H     -10.954037     -8.644142      4.027495
  H      -8.352447     -5.939629      1.944352
  H      -1.713972     -3.742676      6.631369
  H      -1.983843     -6.405764      8.008398
  H      -1.848025     -4.751797      8.693571
  H      -3.675170     -3.376505      8.893809
  H       0.143188     -4.080997      4.521349
  H       2.585911     -3.881859      4.472936
  H       3.952206     -4.634200      6.469234
  H       0.337901     -5.640009      8.561044
  N      -2.376705     -2.848304      4.822378
  H      -2.278749     -2.428379      3.899741
  H      -1.422515     -3.049301      5.121386
  H      -2.754107     -2.158349      5.479952
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.324754616766
  N      -3.175893     -3.944168      2.615517
  C      -2.824979     -4.889841      1.567091
  C      -2.214197     -6.107444      2.205586
  N      -3.136658     -6.552269      3.280760
  C      -4.292140     -7.259232      2.651931
  C      -5.523149     -7.011548      3.473457
  N      -5.538804     -5.607650      3.839621
  Mo     -3.814117     -4.692672      4.456765
  N      -2.052261     -5.389978      5.329364
  C      -1.570294     -6.757748      5.146855
  C      -2.467727     -7.508549      4.198654
  H      -1.576138     -7.291264      6.114299
  H      -0.521380     -6.737115      4.804384
  H      -3.257300     -8.020931      4.761365
  H      -1.919796     -8.255686      3.602743
  H      -6.411290     -7.276316      2.884028
  H      -5.553069     -7.647325      4.381233
  H      -4.443820     -6.859017      1.643129
  H      -4.056190     -8.329941      2.567856
  H      -2.086870     -4.454477      0.880551
  H      -3.705397     -5.167623      0.954825
  H      -1.235032     -5.877366      2.644433
  H      -2.094276     -6.928106      1.478838
  C      -3.054228     -2.544040      2.173818
  C      -4.104719     -2.198692      1.055391
  C      -4.090907     -0.759312      0.645902
  S      -3.802347     -0.220795     -0.870273
  C      -4.373046      0.276156      1.699618
  O      -4.534023      0.010243      2.879816
  C      -1.625472     -2.194643      1.687539
  C      -1.248753     -2.429701      0.352495
  C       0.055586     -2.207455     -0.090936
  C       1.043417     -1.753439      0.783331
  C       0.659179     -1.494097      2.090586
  F       1.587993     -1.070476      2.986556
  C      -0.644363     -1.668322      2.543600
  C      -6.876945     -5.030907      4.163176
  C      -7.176455     -3.795798      3.258518
  C      -7.002897     -2.477044      3.957118
  S      -8.102546     -1.226812      3.794651
  C      -5.875239     -2.274821      4.773954
  O      -4.905511     -3.123784      4.875204
  C      -8.009072     -6.041166      4.114678
  C      -8.421470     -6.648075      5.306868
  C      -9.464356     -7.577481      5.307793
  C     -10.110932     -7.919850      4.120196
  C      -9.687115     -7.306534      2.945319
  F     -10.303686     -7.624556      1.779700
  C      -8.655959     -6.376876      2.916015
  C      -1.482135     -4.840573      6.553745
  C      -2.224104     -5.397783      7.831510
  C      -3.661665     -5.143983      7.581806
  S      -4.494058     -6.189203      6.553962
  C      -4.285355     -3.939706      8.129899
  O      -5.391568     -3.496966      7.826924
  C       0.040903     -4.893284      6.561375
  C       0.718238     -4.390584      5.437017
  C       2.105715     -4.269274      5.427662
  C       2.855408     -4.684407      6.531089
  C       2.170847     -5.204861      7.623041
  F       2.878048     -5.613667      8.703423
  C       0.781639     -5.312695      7.667588
  H      -3.379636     -1.871965      2.973677
  H      -5.094235     -2.410008      1.493357
  H      -3.977293     -2.833778      0.171971
  H      -4.417112      1.318127      1.310970
  H      -1.983015     -2.772215     -0.375114
  H       0.307702     -2.401490     -1.134063
  H       2.073175     -1.591718      0.465715
  H      -0.827844     -1.388010      3.579571
  H      -6.825847     -4.698970      5.211909
  H      -6.526651     -3.844538      2.368663
  H      -8.211009     -3.837292      2.898727
  H      -5.768305     -1.346990      5.347579
  H      -7.923043     -6.383188      6.241272
  H      -9.782536     -8.036648      6.244522
  H     -10.930984     -8.637345      4.094881
  H      -8.376464     -5.927402      1.961815
  H      -1.727591     -3.779837      6.647199
  H      -2.005727     -6.463356      7.989025
  H      -1.862464     -4.818532      8.695280
  H      -3.651431     -3.417967      8.890566
  H       0.156915     -4.073179      4.556160
  H       2.597607     -3.829414      4.556643
  H       3.942065     -4.605884      6.556706
  H       0.309775     -5.707248      8.567307
  N      -2.364550     -2.824618      4.864843
  H      -2.263441     -2.400806      3.945639
  H      -1.410565     -3.019837      5.169707
  H      -2.762957     -2.144583      5.519117
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.329225899894
  N      -3.149856     -3.944324      2.600163
  C      -2.807006     -4.892457      1.551906
  C      -2.201774     -6.110873      2.193064
  N      -3.132626     -6.553550      3.261909
  C      -4.293536     -7.245054      2.627366
  C      -5.519595     -6.993050      3.453932
  N      -5.527482     -5.590047      3.821207
  Mo     -3.794079     -4.683626      4.440379
  N      -2.047195     -5.402120      5.316979
  C      -1.568800     -6.770421      5.123836
  C      -2.473667     -7.515939      4.178705
  H      -1.567710     -7.308177      6.088823
  H      -0.521090     -6.750737      4.777157
  H      -3.266403     -8.024497      4.740028
  H      -1.930100     -8.266249      3.582425
  H      -6.412660     -7.254781      2.870342
  H      -5.547821     -7.631524      4.360173
  H      -4.441602     -6.837128      1.621310
  H      -4.065852     -8.317051      2.534754
  H      -2.067622     -4.463332      0.862582
  H      -3.688342     -5.164948      0.938775
  H      -1.227190     -5.878561      2.640613
  H      -2.074461     -6.933306      1.469510
  C      -3.042349     -2.543405      2.149798
  C      -4.107453     -2.223662      1.037072
  C      -4.125822     -0.785987      0.624187
  S      -3.846740     -0.245477     -0.893681
  C      -4.431518      0.246074      1.673713
  O      -4.590316     -0.019429      2.854339
  C      -1.622724     -2.179949      1.661808
  C      -1.237928     -2.406998      0.327935
  C       0.069273     -2.178962     -0.104803
  C       1.050194     -1.729427      0.779554
  C       0.656560     -1.476695      2.085545
  F       1.578649     -1.056164      2.989951
  C      -0.650545     -1.653014      2.527158
  C      -6.862283     -5.010746      4.153351
  C      -7.168642     -3.784629      3.240937
  C      -6.992409     -2.464526      3.935896
  S      -8.081612     -1.207901      3.767857
  C      -5.866157     -2.270499      4.759312
  O      -4.897270     -3.119890      4.858137
  C      -7.994645     -6.021871      4.132624
  C      -8.381809     -6.622429      5.336553
  C      -9.421564     -7.554847      5.363966
  C     -10.090336     -7.906783      4.191418
  C      -9.692129     -7.299186      3.004730
  F     -10.331070     -7.625870      1.853622
  C      -8.664916     -6.366191      2.949316
  C      -1.492521     -4.869273      6.550534
  C      -2.246927     -5.443758      7.816825
  C      -3.680152     -5.174113      7.563653
  S      -4.525936     -6.180617      6.506188
  C      -4.283825     -3.958864      8.112463
  O      -5.381846     -3.496351      7.809304
  C       0.030846     -4.916448      6.577275
  C       0.719295     -4.389557      5.471291
  C       2.105957     -4.255786      5.485197
  C       2.843111     -4.682286      6.592501
  C       2.147729     -5.229312      7.664638
  F       2.843105     -5.652912      8.746965
  C       0.759226     -5.349449      7.686758
  H      -3.369601     -1.872128      2.950170
  H      -5.088610     -2.456877      1.481887
  H      -3.972665     -2.858813      0.154965
  H      -4.496188      1.285445      1.280847
  H      -1.967644     -2.745278     -0.406181
  H       0.329227     -2.364542     -1.147564
  H       2.082027     -1.565202      0.470023
  H      -0.845996     -1.371039      3.560960
  H      -6.797494     -4.668865      5.197773
  H      -6.522250     -3.837248      2.348966
  H      -8.203659     -3.829598      2.882627
  H      -5.765101     -1.347261      5.341620
  H      -7.865132     -6.350617      6.259028
  H      -9.720053     -8.008722      6.309715
  H     -10.908499     -8.626883      4.186699
  H      -8.407004     -5.921164      1.986956
  H      -1.743230     -3.810842      6.653813
  H      -2.034231     -6.512425      7.959341
  H      -1.885429     -4.877461      8.688964
  H      -3.640926     -3.449690      8.874165
  H       0.167481     -4.070588      4.584760
  H       2.607813     -3.797416      4.629768
  H       3.928518     -4.594496      6.635249
  H       0.277844     -5.764550      8.572048
  N      -2.357780     -2.806916      4.893520
  H      -2.253493     -2.377347      3.978029
  H      -1.404200     -2.994327      5.205552
  H      -2.777953     -2.136430      5.543077
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.332929311612
  N      -3.124655     -3.938481      2.590309
  C      -2.785995     -4.884635      1.539674
  C      -2.186325     -6.105136      2.181684
  N      -3.125630     -6.548950      3.243280
  C      -4.290013     -7.226334      2.601479
  C      -5.512865     -6.973536      3.432103
  N      -5.515235     -5.572147      3.803346
  Mo     -3.773494     -4.672347      4.425534
  N      -2.042907     -5.408661      5.305324
  C      -1.563486     -6.775674      5.100916
  C      -2.474694     -7.516953      4.158414
  H      -1.551950     -7.318841      6.062530
  H      -0.517863     -6.753103      4.747619
  H      -3.269458     -8.022691      4.718979
  H      -1.934330     -8.268962      3.561068
  H      -6.410036     -7.232590      2.853404
  H      -5.538087     -7.615877      4.336025
  H      -4.435021     -6.808745      1.599137
  H      -4.069135     -8.298985      2.498532
  H      -2.044620     -4.456829      0.850331
  H      -3.667438     -5.151002      0.924238
  H      -1.217468     -5.869185      2.639579
  H      -2.048920     -6.927233      1.459645
  C      -3.031872     -2.537193      2.133009
  C      -4.111967     -2.239786      1.029589
  C      -4.157060     -0.804167      0.612055
  S      -3.888516     -0.264781     -0.908593
  C      -4.479105      0.226626      1.656840
  O      -4.631833     -0.036320      2.838936
  C      -1.619727     -2.171160      1.638730
  C      -1.235100     -2.402102      0.306018
  C       0.073779     -2.177934     -0.124486
  C       1.054245     -1.730563      0.761479
  C       0.659970     -1.474567      2.067014
  F       1.581981     -1.053294      2.971109
  C      -0.648412     -1.645827      2.506087
  C      -6.847884     -4.993150      4.144617
  C      -7.162076     -3.774462      3.226632
  C      -6.983862     -2.453924      3.920473
  S      -8.063009     -1.191006      3.746906
  C      -5.859278     -2.267995      4.750069
  O      -4.890339     -3.118052      4.843558
  C      -7.978311     -6.006751      4.148923
  C      -8.340249     -6.603601      5.362703
  C      -9.375034     -7.540440      5.413926
  C     -10.064281     -7.900680      4.255681
  C      -9.691734     -7.296152      3.059213
  F     -10.351290     -7.630318      1.921916
  C      -8.670115     -6.358518      2.980298
  C      -1.505435     -4.890429      6.550807
  C      -2.274724     -5.484313      7.800607
  C      -3.704559     -5.201296      7.542587
  S      -4.557611     -6.171914      6.455162
  C      -4.294000     -3.979567      8.093792
  O      -5.385772     -3.502466      7.790225
  C       0.017414     -4.933262      6.595992
  C       0.715463     -4.386376      5.505820
  C       2.101397     -4.246131      5.538384
  C       2.827476     -4.684170      6.648478
  C       2.122702     -5.252190      7.703587
  F       2.807841     -5.690489      8.786542
  C       0.734790     -5.379933      7.707255
  H      -3.354292     -1.866246      2.936212
  H      -5.083955     -2.490385      1.484214
  H      -3.973822     -2.875739      0.148505
  H      -4.559863      1.263272      1.259775
  H      -1.966046     -2.739600     -0.427529
  H       0.335447     -2.364109     -1.166736
  H       2.087056     -1.569978      0.453206
  H      -0.849362     -1.355459      3.536587
  H      -6.771226     -4.642377      5.184830
  H      -6.518164     -3.828126      2.332962
  H      -8.197415     -3.822844      2.869470
  H      -5.763521     -1.350294      5.341964
  H      -7.806818     -6.325694      6.273748
  H      -9.653818     -7.991095      6.367216
  H     -10.879117     -8.624452      4.269527
  H      -8.433726     -5.916131      2.011185
  H      -1.762779     -3.834732      6.662819
  H      -2.066965     -6.555964      7.925820
  H      -1.916740     -4.933423      8.683913
  H      -3.645883     -3.480338      8.857722
  H       0.171285     -4.065318      4.615048
  H       2.612431     -3.774483      4.695794
  H       3.911834     -4.591387      6.705165
  H       0.245447     -5.812478      8.579768
  N      -2.359949     -2.786945      4.926094
  H      -2.251167     -2.348548      4.015558
  H      -1.407071     -2.963319      5.247527
  H      -2.804280     -2.128478      5.571150
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.335907006346
  N      -3.098723     -3.936768      2.580250
  C      -2.763597     -4.884324      1.529138
  C      -2.170296     -6.105944      2.174285
  N      -3.117665     -6.548006      3.229727
  C      -4.284903     -7.213192      2.582037
  C      -5.505729     -6.957997      3.414702
  N      -5.502894     -5.557566      3.787507
  Mo     -3.750650     -4.662861      4.410269
  N      -2.038008     -5.413389      5.295400
  C      -1.556050     -6.778949      5.082766
  C      -2.474175     -7.518997      4.145709
  H      -1.531239     -7.325523      6.041819
  H      -0.513723     -6.752778      4.719684
  H      -3.270723     -8.019352      4.708204
  H      -1.937694     -8.274634      3.549245
  H      -6.406326     -7.215510      2.840583
  H      -5.528080     -7.601887      4.317997
  H      -4.426733     -6.787537      1.582730
  H      -4.070895     -8.286565      2.471042
  H      -2.020144     -4.460322      0.839729
  H      -3.645680     -5.145831      0.912689
  H      -1.207094     -5.865340      2.641633
  H      -2.023183     -6.928991      1.455389
  C      -3.022146     -2.533643      2.114942
  C      -4.118745     -2.255615      1.025329
  C      -4.187316     -0.822019      0.603904
  S      -3.929575     -0.284001     -0.919370
  C      -4.518671      0.207703      1.645945
  O      -4.663956     -0.053520      2.829474
  C      -1.617334     -2.161021      1.614529
  C      -1.235060     -2.380922      0.279702
  C       0.074326     -2.153867     -0.148654
  C       1.054967     -1.715954      0.741777
  C       0.662062     -1.471035      2.050259
  F       1.584794     -1.055907      2.956275
  C      -0.646193     -1.645143      2.487647
  C      -6.833844     -4.978407      4.135639
  C      -7.154820     -3.768127      3.210250
  C      -6.973061     -2.446037      3.900595
  S      -8.040889     -1.175889      3.717873
  C      -5.849928     -2.266900      4.734981
  O      -4.881245     -3.118541      4.823574
  C      -7.962660     -5.993521      4.164116
  C      -8.302727     -6.584864      5.387121
  C      -9.333539     -7.524478      5.460703
  C     -10.041127     -7.893070      4.316055
  C      -9.691009     -7.293310      3.110554
  F     -10.368961     -7.634971      1.986306
  C      -8.673771     -6.352842      3.009528
  C      -1.517716     -4.906970      6.554011
  C      -2.302937     -5.517207      7.784726
  C      -3.729431     -5.219451      7.520687
  S      -4.587613     -6.158663      6.407904
  C      -4.306764     -3.992708      8.073672
  O      -5.393472     -3.503881      7.769550
  C       0.003914     -4.948307      6.615629
  C       0.710990     -4.387681      5.538056
  C       2.096628     -4.247868      5.584743
  C       2.812594     -4.697259      6.697037
  C       2.098887     -5.278695      7.738749
  F       2.774632     -5.730748      8.821943
  C       0.711098     -5.407802      7.728038
  H      -3.336300     -1.864885      2.923367
  H      -5.080423     -2.520961      1.492588
  H      -3.980733     -2.891559      0.144209
  H      -4.616052      1.241788      1.246010
  H      -1.968367     -2.709724     -0.455653
  H       0.336202     -2.329031     -1.192785
  H       2.087806     -1.553321      0.434537
  H      -0.851852     -1.359623      3.518716
  H      -6.747026     -4.616697      5.170839
  H      -6.513010     -3.824042      2.315226
  H      -8.190578     -3.819462      2.854523
  H      -5.756996     -1.353622      5.334065
  H      -7.754693     -6.300445      6.287299
  H      -9.595209     -7.970487      6.421036
  H     -10.853377     -8.619231      4.347399
  H      -8.456178     -5.914486      2.034176
  H      -1.781122     -3.853879      6.671955
  H      -2.102458     -6.591932      7.893636
  H      -1.949569     -4.982945      8.680079
  H      -3.654844     -3.500883      8.839249
  H       0.173078     -4.063793      4.644289
  H       2.616642     -3.769005      4.751821
  H       3.896372     -4.604629      6.764414
  H       0.214360     -5.852717      8.590162
  N      -2.363989     -2.770388      4.953110
  H      -2.252172     -2.321934      4.047864
  H      -1.411518     -2.932411      5.284721
  H      -2.832365     -2.124512      5.593415
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.338372697655
  N      -3.077024     -3.928252      2.573597
  C      -2.742761     -4.875100      1.521093
  C      -2.154358     -6.097910      2.168340
  N      -3.108380     -6.540894      3.218019
  C      -4.276894     -7.196355      2.564240
  C      -5.496842     -6.942229      3.398134
  N      -5.492395     -5.543138      3.773984
  Mo     -3.728572     -4.649940      4.397724
  N      -2.033000     -5.410908      5.288149
  C      -1.545428     -6.773519      5.065201
  C      -2.470226     -7.513960      4.134635
  H      -1.503406     -7.324359      6.020709
  H      -0.507901     -6.740241      4.688799
  H      -3.267683     -8.008974      4.700306
  H      -1.937550     -8.272976      3.538939
  H      -6.399653     -7.199748      2.827496
  H      -5.515382     -7.588028      4.300609
  H      -4.416547     -6.761770      1.568558
  H      -4.067216     -8.269713      2.444276
  H      -1.997281     -4.451697      0.832828
  H      -3.624999     -5.132104      0.903262
  H      -1.197016     -5.851935      2.644863
  H      -1.996673     -6.920578      1.451427
  C      -3.016081     -2.524678      2.100973
  C      -4.129589     -2.261779      1.028217
  C      -4.214666     -0.830858      0.599399
  S      -3.972062     -0.299466     -0.928718
  C      -4.544360      0.202370      1.638055
  O      -4.670102     -0.052163      2.825282
  C      -1.617146     -2.154663      1.590333
  C      -1.242591     -2.370774      0.253212
  C       0.066720     -2.148050     -0.178440
  C       1.052359     -1.719884      0.711209
  C       0.666804     -1.481454      2.023451
  F       1.595169     -1.073323      2.926800
  C      -0.640053     -1.653074      2.464816
  C      -6.823132     -4.967730      4.128417
  C      -7.153176     -3.764527      3.198112
  C      -6.969029     -2.441211      3.885962
  S      -8.027363     -1.165041      3.694961
  C      -5.846585     -2.266604      4.723217
  O      -4.876658     -3.118252      4.805620
  C      -7.947612     -5.986948      4.176698
  C      -8.266915     -6.576403      5.406366
  C      -9.291678     -7.520932      5.497720
  C     -10.014338     -7.896480      4.364645
  C      -9.685444     -7.297966      3.152678
  F     -10.378382     -7.645756      2.039423
  C      -8.674540     -6.352584      3.034106
  C      -1.529275     -4.916768      6.560867
  C      -2.330477     -5.542606      7.770137
  C      -3.754062     -5.229992      7.499807
  S      -4.615516     -6.142156      6.365951
  C      -4.321208     -3.999820      8.054957
  O      -5.403823     -3.501388      7.750589
  C      -0.009159     -4.959392      6.637831
  C       0.708224     -4.390522      5.571095
  C       2.094069     -4.258286      5.629330
  C       2.799286     -4.720202      6.743636
  C       2.075330     -5.308578      7.774193
  F       2.740829     -5.774917      8.857709
  C       0.687099     -5.432468      7.751204
  H      -3.316136     -1.856374      2.915303
  H      -5.080803     -2.534432      1.511451
  H      -3.997913     -2.900326      0.147935
  H      -4.650431      1.233981      1.234082
  H      -1.981617     -2.693161     -0.479446
  H       0.324607     -2.318024     -1.224434
  H       2.084736     -1.560100      0.400813
  H      -0.844624     -1.371338      3.497135
  H      -6.728547     -4.596912      5.159297
  H      -6.513807     -3.820038      2.301367
  H      -8.189576     -3.819736      2.844777
  H      -5.755922     -1.357758      5.329239
  H      -7.707057     -6.286250      6.297275
  H      -9.537197     -7.965154      6.463158
  H     -10.822277     -8.626718      4.409995
  H      -8.474207     -5.915732      2.054405
  H      -1.797623     -3.865737      6.683853
  H      -2.138994     -6.620427      7.863003
  H      -1.982782     -5.026982      8.678693
  H      -3.666282     -3.513888      8.821817
  H       0.176946     -4.062138      4.674950
  H       2.624017     -3.777433      4.803870
  H       3.882964     -4.633246      6.819866
  H       0.181905     -5.885496      8.604216
  N      -2.373566     -2.751011      4.982198
  H      -2.259311     -2.290276      4.083161
  H      -1.421899     -2.895933      5.325028
  H      -2.866483     -2.119931      5.618591
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.340245593971
  N      -3.056303     -3.922916      2.570483
  C      -2.721963     -4.872263      1.519041
  C      -2.137370     -6.094358      2.170876
  N      -3.096962     -6.536458      3.216366
  C      -4.265709     -7.185353      2.557709
  C      -5.486328     -6.931733      3.390503
  N      -5.482344     -5.533129      3.766657
  Mo     -3.705131     -4.638735      4.390485
  N      -2.025530     -5.405844      5.288483
  C      -1.531152     -6.765171      5.056831
  C      -2.463609     -7.508833      4.136526
  H      -1.468390     -7.318090      6.009527
  H      -0.500183     -6.723997      4.663271
  H      -3.262029     -7.995284      4.708145
  H      -1.935950     -8.273936      3.544105
  H      -6.389697     -7.191247      2.821674
  H      -5.502509     -7.577238      4.293684
  H      -4.402961     -6.743984      1.564702
  H      -4.058868     -8.258584      2.431274
  H      -1.974913     -4.451257      0.831092
  H      -3.604473     -5.127163      0.901027
  H      -1.185364     -5.842081      2.654700
  H      -1.969917     -6.917900      1.457356
  C      -3.012001     -2.518959      2.089706
  C      -4.144991     -2.268472      1.038273
  C      -4.245895     -0.839955      0.603412
  S      -4.021669     -0.313663     -0.929103
  C      -4.568087      0.196016      1.641731
  O      -4.682336     -0.055515      2.830751
  C      -1.620347     -2.148337      1.564200
  C      -1.261841     -2.346129      0.220267
  C       0.044305     -2.122208     -0.220995
  C       1.040416     -1.711919      0.665441
  C       0.670469     -1.493975      1.986004
  F       1.609829     -1.101482      2.884887
  C      -0.631839     -1.669375      2.438142
  C      -6.814072     -4.960338      4.120617
  C      -7.147997     -3.764474      3.183057
  C      -6.961518     -2.438430      3.865655
  S      -8.008484     -1.155471      3.659683
  C      -5.841714     -2.266483      4.707534
  O      -4.870975     -3.118187      4.787094
  C      -7.936157     -5.981844      4.181393
  C      -8.245872     -6.568224      5.415121
  C      -9.267527     -7.515031      5.516305
  C      -9.997232     -7.895984      4.389444
  C      -9.678656     -7.299817      3.173688
  F     -10.378623     -7.652078      2.066181
  C      -8.670887     -6.352248      3.045418
  C      -1.535450     -4.922038      6.573846
  C      -2.351560     -5.559149      7.762195
  C      -3.772076     -5.229466      7.486139
  S      -4.638603     -6.120905      6.339286
  C      -4.327601     -3.994938      8.042125
  O      -5.406668     -3.487461      7.738786
  C      -0.016896     -4.969294      6.662959
  C       0.710441     -4.397731      5.604219
  C       2.097081     -4.279729      5.669503
  C       2.792570     -4.755131      6.784570
  C       2.058501     -5.343786      7.807617
  F       2.714397     -5.824473      8.890797
  C       0.669305     -5.456018      7.776546
  H      -3.294613     -1.851230      2.910719
  H      -5.084714     -2.545677      1.540314
  H      -4.023804     -2.909588      0.158249
  H      -4.698856      1.223149      1.233636
  H      -2.010934     -2.654571     -0.508402
  H       0.291386     -2.276113     -1.272082
  H       2.070046     -1.550458      0.346787
  H      -0.827756     -1.405066      3.476623
  H      -6.717244     -4.579685      5.147142
  H      -6.508479     -3.822140      2.286586
  H      -8.184221     -3.822362      2.829647
  H      -5.752569     -1.360115      5.317449
  H      -7.681241     -6.273025      6.301154
  H      -9.505609     -7.956516      6.484886
  H     -10.802924     -8.628190      4.442655
  H      -8.478786     -5.917665      2.063080
  H      -1.805674     -3.871974      6.699506
  H      -2.172334     -6.640193      7.840906
  H      -2.008595     -5.062762      8.683373
  H      -3.668595     -3.513946      8.808686
  H       0.184776     -4.062204      4.707358
  H       2.636502     -3.801625      4.848590
  H       3.876699     -4.679100      6.866183
  H       0.155813     -5.912575      8.622738
  N      -2.381986     -2.735351      5.009876
  H      -2.267625     -2.261598      4.117282
  H      -1.431312     -2.861846      5.363441
  H      -2.897629     -2.119542      5.643209
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.341653447617
  N      -3.043105     -3.913295      2.569357
  C      -2.706701     -4.864626      1.519360
  C      -2.122945     -6.084900      2.175522
  N      -3.085632     -6.527773      3.218508
  C      -4.253145     -7.174434      2.556419
  C      -5.474936     -6.924497      3.388035
  N      -5.475772     -5.525984      3.763205
  Mo     -3.685297     -4.625542      4.386912
  N      -2.017955     -5.394260      5.292268
  C      -1.514289     -6.748992      5.050192
  C      -2.454824     -7.497653      4.142769
  H      -1.426690     -7.303603      5.999503
  H      -0.491735     -6.697467      4.636135
  H      -3.253427     -7.974370      4.722336
  H      -1.932855     -8.269754      3.554377
  H      -6.377550     -7.189134      2.820330
  H      -5.487709     -7.568861      4.292470
  H      -4.389980     -6.727576      1.565851
  H      -4.045509     -8.246883      2.424403
  H      -1.959064     -4.444003      0.831540
  H      -3.589073     -5.119295      0.901385
  H      -1.175503     -5.825661      2.664428
  H      -1.946356     -6.908898      1.464865
  C      -3.013867     -2.510686      2.080851
  C      -4.166250     -2.267809      1.052280
  C      -4.275738     -0.842113      0.608494
  S      -4.081947     -0.326222     -0.931439
  C      -4.577493      0.200846      1.646247
  O      -4.633353     -0.037270      2.842100
  C      -1.629182     -2.144326      1.537740
  C      -1.289838     -2.324316      0.186732
  C       0.012422     -2.101426     -0.266958
  C       1.021790     -1.711081      0.613587
  C       0.671159     -1.515840      1.943170
  F       1.624339     -1.143098      2.835938
  C      -0.625551     -1.693965      2.409085
  C      -6.809761     -4.958861      4.114926
  C      -7.148840     -3.769481      3.171547
  C      -6.961438     -2.440059      3.847834
  S      -8.000093     -1.152910      3.627011
  C      -5.843862     -2.266887      4.692890
  O      -4.871021     -3.116652      4.770758
  C      -7.927849     -5.984673      4.182494
  C      -8.232566     -6.570228      5.417905
  C      -9.250381     -7.520672      5.523012
  C      -9.981664     -7.906294      4.398716
  C      -9.668668     -7.310523      3.181415
  F     -10.370270     -7.666547      2.076106
  C      -8.664680     -6.359437      3.049306
  C      -1.537876     -4.920620      6.588650
  C      -2.367765     -5.565819      7.757441
  C      -3.785178     -5.218592      7.476350
  S      -4.658087     -6.096369      6.324112
  C      -4.327674     -3.978213      8.030899
  O      -5.402178     -3.460649      7.727328
  C      -0.020754     -4.976506      6.688612
  C       0.718621     -4.405927      5.637661
  C       2.106416     -4.308646      5.709164
  C       2.790520     -4.800501      6.824380
  C       2.044166     -5.385018      7.840669
  F       2.688511     -5.882095      8.923470
  C       0.653754     -5.479216      7.802214
  H      -3.276060     -1.841579      2.907573
  H      -5.094936     -2.541115      1.575827
  H      -4.062408     -2.914835      0.174275
  H      -4.694755      1.228950      1.236593
  H      -2.050107     -2.619466     -0.535972
  H       0.245976     -2.239923     -1.323271
  H       2.048102     -1.549384      0.284440
  H      -0.808012     -1.452727      3.455565
  H      -6.713811     -4.570074      5.138156
  H      -6.510061     -3.829165      2.274789
  H      -8.185264     -3.830833      2.819426
  H      -5.757057     -1.361831      5.305009
  H      -7.667683     -6.270598      6.302150
  H      -9.484619     -7.961210      6.492978
  H     -10.784378     -8.641521      4.455236
  H      -8.476687     -5.925688      2.065827
  H      -1.806341     -3.870390      6.716569
  H      -2.202742     -6.649963      7.823433
  H      -2.028821     -5.088673      8.690429
  H      -3.662924     -3.500565      8.794691
  H       0.200095     -4.059173      4.740913
  H       2.656721     -3.836277      4.892263
  H       3.875322     -4.740649      6.910570
  H       0.130173     -5.936355      8.641916
  N      -2.395246     -2.717746      5.036138
  H      -2.282192     -2.229956      4.150452
  H      -1.445987     -2.824981      5.400238
  H      -2.932313     -2.118332      5.667522
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.342825197278
  N      -3.029713     -3.905061      2.570446
  C      -2.689889     -4.858679      1.522781
  C      -2.106484     -6.076565      2.184119
  N      -3.071523     -6.519404      3.225832
  C      -4.237030     -7.166699      2.561233
  C      -5.461168     -6.920536      3.390286
  N      -5.468621     -5.521296      3.761704
  Mo     -3.664925     -4.613543      4.386641
  N      -2.007926     -5.381319      5.300956
  C      -1.494300     -6.731120      5.048800
  C      -2.443296     -7.485441      4.156056
  H      -1.380192     -7.286194      5.994631
  H      -0.481414     -6.669098      4.612743
  H      -3.242531     -7.949807      4.744880
  H      -1.928073     -8.266434      3.573475
  H      -6.361577     -7.192057      2.822233
  H      -5.471821     -7.562129      4.297002
  H      -4.373693     -6.716454      1.572213
  H      -4.026859     -8.238258      2.425851
  H      -1.941546     -4.438082      0.835230
  H      -3.571651     -5.114208      0.904580
  H      -1.162673     -5.810988      2.676364
  H      -1.922332     -6.901396      1.476451
  C      -3.015220     -2.504730      2.075630
  C      -4.189381     -2.265944      1.073581
  C      -4.311771     -0.841909      0.625320
  S      -4.150088     -0.330618     -0.919449
  C      -4.591540      0.205089      1.665978
  O      -4.645452     -0.032948      2.861891
  C      -1.639104     -2.142633      1.511256
  C      -1.324460     -2.298497      0.151758
  C      -0.028009     -2.074936     -0.318493
  C       0.998255     -1.709021      0.553198
  C       0.672399     -1.543504      1.893307
  F       1.643136     -1.196986      2.777834
  C      -0.616707     -1.726330      2.377145
  C      -6.804736     -4.957659      4.106344
  C      -7.144493     -3.774839      3.154951
  C      -6.954805     -2.440334      3.821181
  S      -7.983734     -1.148796      3.579826
  C      -5.841580     -2.264409      4.671711
  O      -4.867966     -3.113058      4.752780
  C      -7.920760     -5.985818      4.176529
  C      -8.227953     -6.568125      5.412807
  C      -9.244571     -7.519819      5.518037
  C      -9.972503     -7.910130      4.393192
  C      -9.657401     -7.317424      3.174986
  F     -10.355734     -7.677372      2.068862
  C      -8.654436     -6.365296      3.042766
  C      -1.534755     -4.916392      6.606422
  C      -2.378863     -5.564977      7.757350
  C      -3.792331     -5.198263      7.470518
  S      -4.673728     -6.068940      6.320176
  C      -4.319493     -3.950058      8.021102
  O      -5.389289     -3.422107      7.717950
  C      -0.019149     -4.984838      6.716326
  C       0.733327     -4.416760      5.673493
  C       2.122188     -4.344270      5.750370
  C       2.793919     -4.855624      6.864524
  C       2.034157     -5.433985      7.874248
  F       2.665756     -5.949480      8.956039
  C       0.642596     -5.505909      7.829215
  H      -3.254961     -1.834084      2.907715
  H      -5.105598     -2.535588      1.620162
  H      -4.105587     -2.917401      0.196533
  H      -4.762120      1.224002      1.252047
  H      -2.098271     -2.577843     -0.562980
  H       0.187659     -2.193672     -1.381007
  H       2.019840     -1.545923      0.210262
  H      -0.780103     -1.516951      3.433439
  H      -6.712854     -4.560289      5.126609
  H      -6.505745     -3.840884      2.258728
  H      -8.181022     -3.837796      2.803552
  H      -5.757144     -1.358508      5.282892
  H      -7.666801     -6.264138      6.297899
  H      -9.480775     -7.957557      6.488807
  H     -10.774153     -8.646489      4.450066
  H      -8.464350     -5.934391      2.058454
  H      -1.797230     -3.864660      6.735434
  H      -2.230827     -6.652149      7.812411
  H      -2.043345     -5.106462      8.701096
  H      -3.648767     -3.476549      8.782357
  H       0.222953     -4.054181      4.778341
  H       2.683778     -3.878227      4.937585
  H       3.879322     -4.815318      6.954551
  H       0.107991     -5.962149      8.662457
  N      -2.404813     -2.704179      5.059440
  H      -2.294266     -2.201493      4.181081
  H      -1.457379     -2.793943      5.432981
  H      -2.960113     -2.120980      5.690525
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.343871870455
  N      -3.020273     -3.900975      2.571598
  C      -2.674595     -4.858425      1.528215
  C      -2.091140     -6.072847      2.196158
  N      -3.057966     -6.513998      3.237497
  C      -4.220449     -7.165724      2.571895
  C      -5.447419     -6.923273      3.397837
  N      -5.463435     -5.522199      3.761049
  Mo     -3.649684     -4.604857      4.388096
  N      -1.999818     -5.368439      5.313148
  C      -1.474446     -6.712521      5.051443
  C      -2.431934     -7.474041      4.175644
  H      -1.332415     -7.266559      5.993789
  H      -0.472197     -6.639151      4.592933
  H      -3.231874     -7.923551      4.775175
  H      -1.924420     -8.265910      3.601041
  H      -6.344721     -7.204191      2.829261
  H      -5.456091     -7.559802      4.308264
  H      -4.357617     -6.715348      1.582989
  H      -4.005634     -8.236361      2.436438
  H      -1.924900     -4.438916      0.841600
  H      -3.554363     -5.116958      0.908524
  H      -1.149815     -5.801703      2.689859
  H      -1.901521     -6.899567      1.492212
  C      -3.018922     -2.502479      2.072009
  C      -4.211915     -2.263528      1.094268
  C      -4.342019     -0.840767      0.642855
  S      -4.222094     -0.334962     -0.907222
  C      -4.592365      0.210870      1.687027
  O      -4.593706     -0.018250      2.885840
  C      -1.653486     -2.137776      1.486450
  C      -1.369401     -2.250563      0.116604
  C      -0.081754     -2.016787     -0.372959
  C       0.964035     -1.683088      0.488615
  C       0.668065     -1.563748      1.840756
  F       1.658956     -1.251536      2.715835
  C      -0.610719     -1.760492      2.345433
  C      -6.801464     -4.960936      4.096078
  C      -7.141706     -3.786748      3.134013
  C      -6.948970     -2.444931      3.785024
  S      -7.970053     -1.151524      3.519618
  C      -5.840944     -2.262223      4.641287
  O      -4.867117     -3.109425      4.731699
  C      -7.915153     -5.991460      4.169144
  C      -8.227409     -6.566059      5.407625
  C      -9.243187     -7.518522      5.514281
  C      -9.965295     -7.917410      4.388745
  C      -9.645161     -7.332426      3.168100
  F     -10.337895     -7.700358      2.061093
  C      -8.642823     -6.379901      3.034416
  C      -1.530856     -4.909606      6.624623
  C      -2.390440     -5.555121      7.761404
  C      -3.798490     -5.168502      7.465912
  S      -4.689596     -6.040385      6.324902
  C      -4.308370     -3.909102      8.006558
  O      -5.371299     -3.369162      7.699927
  C      -0.017105     -4.995394      6.744512
  C       0.750258     -4.432893      5.709842
  C       2.139987     -4.390285      5.791798
  C       2.797237     -4.923283      6.904531
  C       2.022201     -5.492072      7.908018
  F       2.638983     -6.027441      8.988784
  C       0.629797     -5.536825      7.856551
  H      -3.239292     -1.830223      2.908166
  H      -5.117227     -2.525134      1.662296
  H      -4.150025     -2.919859      0.218683
  H      -4.769667      1.228943      1.273898
  H      -2.159378     -2.505669     -0.589751
  H       0.111402     -2.101711     -1.443021
  H       1.978620     -1.511177      0.129571
  H      -0.750118     -1.597770      3.413059
  H      -6.715097     -4.553768      5.113053
  H      -6.505289     -3.864023      2.237087
  H      -8.179296     -3.851424      2.786052
  H      -5.760078     -1.352396      5.247059
  H      -7.671792     -6.254860      6.293723
  H      -9.483426     -7.950011      6.486858
  H     -10.766202     -8.654468      4.446914
  H      -8.448421     -5.955440      2.048156
  H      -1.782466     -3.854931      6.752869
  H      -2.260693     -6.644911      7.809071
  H      -2.058244     -5.111609      8.713631
  H      -3.631288     -3.438405      8.764039
  H       0.250142     -4.051014      4.816921
  H       2.714123     -3.932707      4.983002
  H       3.882964     -4.906563      6.998085
  H       0.082705     -5.989861      8.683407
  N      -2.414267     -2.695074      5.075684
  H      -2.306995     -2.178126      4.204639
  H      -1.468552     -2.770976      5.456551
  H      -2.983416     -2.126630      5.708240
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.344812578839
  N      -3.016498     -3.892651      2.573967
  C      -2.662123     -4.851341      1.534120
  C      -2.077438     -6.062693      2.207188
  N      -3.044550     -6.503710      3.248873
  C      -4.202658     -7.163117      2.582814
  C      -5.432431     -6.927888      3.406377
  N      -5.460395     -5.524958      3.759914
  Mo     -3.640231     -4.594451      4.391453
  N      -1.992251     -5.351400      5.326083
  C      -1.454342     -6.688928      5.053705
  C      -2.419454     -7.457339      4.194813
  H      -1.284447     -7.241536      5.992004
  H      -0.463235     -6.603345      4.573471
  H      -3.220084     -7.891430      4.805049
  H      -1.919881     -8.260308      3.628718
  H      -6.325821     -7.220610      2.837285
  H      -5.437698     -7.559128      4.320447
  H      -4.342012     -6.713559      1.593794
  H      -3.979967     -8.232216      2.447891
  H      -1.910360     -4.430267      0.850341
  H      -3.538184     -5.113452      0.910624
  H      -1.137389     -5.787193      2.700542
  H      -1.884216     -6.890561      1.505609
  C      -3.024264     -2.497137      2.072946
  C      -4.234597     -2.250784      1.118389
  C      -4.371130     -0.828119      0.667307
  S      -4.307951     -0.325553     -0.886964
  C      -4.581373      0.227871      1.716712
  O      -4.524434      0.006747      2.915608
  C      -1.669157     -2.135490      1.465003
  C      -1.419342     -2.204492      0.086417
  C      -0.140988     -1.965271     -0.424911
  C       0.927624     -1.670251      0.422784
  C       0.665774     -1.600850      1.785695
  F       1.680399     -1.331336      2.647921
  C      -0.601911     -1.807133      2.313557
  C      -6.800694     -4.967648      4.084380
  C      -7.143388     -3.804093      3.110278
  C      -6.948020     -2.453201      3.741957
  S      -7.964300     -1.161429      3.448889
  C      -5.845686     -2.258343      4.603616
  O      -4.871060     -3.102338      4.709524
  C      -7.910020     -6.002671      4.159909
  C      -8.227876     -6.567874      5.401126
  C      -9.241110     -7.522965      5.509624
  C      -9.954901     -7.933831      4.383181
  C      -9.628999     -7.358310      3.159483
  F     -10.313901     -7.737732      2.051506
  C      -8.628980     -6.403700      3.023879
  C      -1.523671     -4.897774      6.641022
  C      -2.400127     -5.535192      7.766530
  C      -3.801661     -5.128572      7.460142
  S      -4.704547     -6.008857      6.336005
  C      -4.292039     -3.855596      7.987046
  O      -5.345587     -3.301114      7.673997
  C      -0.012426     -5.006385      6.772153
  C       0.772807     -4.447549      5.749411
  C       2.162691     -4.438634      5.838734
  C       2.801775     -4.999513      6.948325
  C       2.008568     -5.560466      7.942017
  F       2.607066     -6.120574      9.020568
  C       0.615983     -5.574169      7.881847
  H      -3.225718     -1.821973      2.911603
  H      -5.129548     -2.500598      1.707103
  H      -4.198975     -2.911163      0.243903
  H      -4.774077      1.244029      1.305911
  H      -2.227903     -2.431479     -0.608349
  H       0.026572     -2.015269     -1.501493
  H       1.934792     -1.493249      0.045774
  H      -0.712349     -1.697884      3.391420
  H      -6.721385     -4.550445      5.097984
  H      -6.512580     -3.896379      2.210873
  H      -8.183245     -3.871558      2.769362
  H      -5.770814     -1.341463      5.199377
  H      -7.679486     -6.247153      6.288367
  H      -9.485827     -7.946994      6.484367
  H     -10.753803     -8.672942      4.442854
  H      -8.429803     -5.986964      2.035267
  H      -1.758746     -3.839045      6.768844
  H      -2.289328     -6.627228      7.808764
  H      -2.071020     -5.103826      8.725499
  H      -3.606022     -3.386152      8.737375
  H       0.286661     -4.039558      4.860235
  H       2.751434     -3.987139      5.037144
  H       3.887123     -5.009410      7.047105
  H       0.053961     -6.025335      8.699681
  N      -2.427289     -2.684814      5.088920
  H      -2.322528     -2.151646      4.226686
  H      -1.483586     -2.750824      5.476293
  H      -3.007591     -2.131348      5.725047
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.345619378520
  N      -3.012751     -3.887068      2.578072
  C      -2.651090     -4.847175      1.541790
  C      -2.065167     -6.055506      2.219563
  N      -3.031903     -6.494266      3.262774
  C      -4.186037     -7.161827      2.597591
  C      -5.417805     -6.932689      3.419757
  N      -5.456309     -5.527867      3.762063
  Mo     -3.632499     -4.584480      4.397716
  N      -1.982560     -5.334780      5.339541
  C      -1.435769     -6.667444      5.059428
  C      -2.408235     -7.441420      4.216661
  H      -1.243254     -7.217117      5.994823
  H      -0.454446     -6.573206      4.561005
  H      -3.210242     -7.859064      4.836867
  H      -1.917350     -8.256157      3.659886
  H      -6.307843     -7.236859      2.851119
  H      -5.419458     -7.558022      4.337743
  H      -4.327813     -6.714448      1.607854
  H      -3.955863     -8.229603      2.464664
  H      -1.897744     -4.424813      0.860303
  H      -3.523652     -5.113109      0.914862
  H      -1.124721     -5.777139      2.710210
  H      -1.871725     -6.885352      1.520432
  C      -3.027904     -2.495965      2.074987
  C      -4.255388     -2.245080      1.142351
  C      -4.410289     -0.821499      0.700217
  S      -4.410943     -0.313469     -0.853562
  C      -4.592932      0.230964      1.758967
  O      -4.483364      0.011535      2.954571
  C      -1.683747     -2.135439      1.444526
  C      -1.469831     -2.153515      0.059087
  C      -0.201684     -1.906653     -0.474125
  C       0.890164     -1.654416      0.357498
  C       0.664025     -1.642120      1.728751
  F       1.702693     -1.418544      2.575501
  C      -0.591472     -1.860911      2.279769
  C      -6.798861     -4.971486      4.071498
  C      -7.139666     -3.819061      3.083028
  C      -6.941363     -2.458951      3.694070
  S      -7.950511     -1.168796      3.367646
  C      -5.845887     -2.250915      4.561838
  O      -4.871875     -3.092226      4.688198
  C      -7.905225     -6.010002      4.146179
  C      -8.233866     -6.564302      5.389377
  C      -9.245310     -7.521594      5.496806
  C      -9.946293     -7.945358      4.367201
  C      -9.609593     -7.380627      3.141338
  F     -10.282219     -7.772692      2.030279
  C      -8.611097     -6.424375      3.006686
  C      -1.511059     -4.882541      6.654718
  C      -2.403628     -5.506540      7.773285
  C      -3.798448     -5.081681      7.455911
  S      -4.715766     -5.973329      6.353475
  C      -4.270994     -3.797720      7.972802
  O      -5.321180     -3.234599      7.664159
  C      -0.003115     -5.016732      6.797255
  C       0.801038     -4.461183      5.788061
  C       2.190257     -4.487203      5.885774
  C       2.809062     -5.077598      6.991425
  C       1.996725     -5.631235      7.973629
  F       2.575243     -6.216960      9.049487
  C       0.604836     -5.612776      7.903718
  H      -3.214240     -1.817022      2.913894
  H      -5.139463     -2.492349      1.747913
  H      -4.241423     -2.904738      0.266389
  H      -4.811020      1.245155      1.356202
  H      -2.297476     -2.349322     -0.622375
  H      -0.060849     -1.916407     -1.555650
  H       1.889019     -1.469943     -0.037580
  H      -0.671947     -1.813253      3.364831
  H      -6.729747     -4.544085      5.081646
  H      -6.513983     -3.928706      2.181977
  H      -8.181579     -3.887781      2.748149
  H      -5.776861     -1.324351      5.143140
  H      -7.695891     -6.233688      6.279338
  H      -9.498456     -7.937168      6.473015
  H     -10.743608     -8.686245      4.425885
  H      -8.403236     -6.016334      2.016239
  H      -1.725907     -3.818838      6.780263
  H      -2.309927     -6.600243      7.812402
  H      -2.076458     -5.082983      8.736396
  H      -3.578732     -3.334082      8.721131
  H       0.331096     -4.024375      4.903624
  H       2.794649     -4.040754      5.093324
  H       3.893234     -5.114622      7.096308
  H       0.027047     -6.062291      8.711417
  N      -2.438591     -2.675025      5.097044
  H      -2.336840     -2.125545      4.243708
  H      -1.496623     -2.735441      5.489194
  H      -3.026677     -2.134778      5.737673
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.346304949095
  N      -3.012783     -3.877263      2.579562
  C      -2.644830     -4.837408      1.545230
  C      -2.057211     -6.044166      2.225017
  N      -3.023112     -6.481862      3.269495
  C      -4.173389     -7.157252      2.605568
  C      -5.405014     -6.935975      3.429664
  N      -5.454356     -5.529915      3.762269
  Mo     -3.629920     -4.572417      4.400677
  N      -1.975160     -5.316985      5.346880
  C      -1.422083     -6.645680      5.059728
  C      -2.400265     -7.423577      4.229336
  H      -1.213154     -7.193468      5.992468
  H      -0.448122     -6.544530      4.548379
  H      -3.203673     -7.827654      4.857042
  H      -1.916865     -8.248104      3.680522
  H      -6.293175     -7.252053      2.864526
  H      -5.399136     -7.556189      4.350988
  H      -4.319367     -6.711181      1.615840
  H      -3.935484     -8.223442      2.473257
  H      -1.890638     -4.412342      0.866139
  H      -3.513995     -5.106178      0.914712
  H      -1.115721     -5.764278      2.712436
  H      -1.864999     -6.875194      1.526991
  C      -3.030203     -2.490724      2.074474
  C      -4.267121     -2.233151      1.155414
  C      -4.434163     -0.808929      0.720250
  S      -4.490384     -0.299095     -0.832149
  C      -4.579266      0.244559      1.784251
  O      -4.422666      0.029025      2.975485
  C      -1.693610     -2.134169      1.427327
  C      -1.510559     -2.093304      0.038581
  C      -0.250014     -1.840656     -0.510284
  C       0.862257     -1.639753      0.307835
  C       0.666602     -1.691320      1.683052
  F       1.726111     -1.519739      2.515959
  C      -0.579006     -1.922221      2.250822
  C      -6.799610     -4.978642      4.063645
  C      -7.147993     -3.837978      3.064233
  C      -6.947947     -2.469725      3.655971
  S      -7.956287     -1.184858      3.304251
  C      -5.855508     -2.246717      4.524159
  O      -4.879888     -3.082997      4.668582
  C      -7.899228     -6.024344      4.143123
  C      -8.227555     -6.571505      5.389477
  C      -9.232739     -7.535049      5.501261
  C      -9.927392     -7.972006      4.372834
  C      -9.591040     -7.414116      3.143714
  F     -10.257779     -7.819191      2.033803
  C      -8.598804     -6.452044      3.004686
  C      -1.500737     -4.865994      6.662216
  C      -2.410935     -5.472388      7.775362
  C      -3.798452     -5.032595      7.443084
  S      -4.727838     -5.937365      6.362454
  C      -4.253687     -3.734930      7.941526
  O      -5.287677     -3.153248      7.613766
  C       0.002724     -5.028635      6.819473
  C       0.829553     -4.474924      5.828320
  C       2.216878     -4.538193      5.938659
  C       2.810238     -5.161592      7.039947
  C       1.975232     -5.709400      8.006057
  F       2.529047     -6.323891      9.078881
  C       0.585224     -5.656679      7.922162
  H      -3.206079     -1.807266      2.911775
  H      -5.144788     -2.476815      1.771194
  H      -4.270624     -2.892212      0.278795
  H      -4.820950      1.255934      1.388127
  H      -2.355216     -2.250230     -0.631773
  H      -0.131716     -1.804010     -1.593940
  H       1.854508     -1.448427     -0.100391
  H      -0.634877     -1.942565      3.338106
  H      -6.736665     -4.542174      5.070305
  H      -6.533118     -3.960915      2.157571
  H      -8.193736     -3.911194      2.741850
  H      -5.793095     -1.310913      5.091218
  H      -7.694516     -6.231008      6.278694
  H      -9.485648     -7.945223      6.479787
  H     -10.719758     -8.717915      4.434690
  H      -8.391292     -6.049562      2.011896
  H      -1.692646     -3.797324      6.784899
  H      -2.331491     -6.567181      7.815506
  H      -2.087580     -5.050962      8.740582
  H      -3.546669     -3.264315      8.671620
  H       0.380400     -4.006244      4.949130
  H       2.840460     -4.095455      5.159569
  H       3.892110     -5.227115      7.154143
  H      -0.011287     -6.105763      8.716372
  N      -2.457779     -2.660506      5.101919
  H      -2.358125     -2.093035      4.259075
  H      -1.517780     -2.717680      5.498878
  H      -3.053567     -2.134552      5.747620
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.346953742563
  N      -3.008765     -3.871474      2.580245
  C      -2.637152     -4.831631      1.546825
  C      -2.048053     -6.037293      2.227624
  N      -3.012904     -6.472770      3.274073
  C      -4.160730     -7.154453      2.612291
  C      -5.391387     -6.938485      3.439396
  N      -5.448547     -5.531138      3.763011
  Mo     -3.625084     -4.562294      4.402622
  N      -1.964076     -5.301785      5.350596
  C      -1.407726     -6.628239      5.059828
  C      -2.390584     -7.409233      4.239364
  H      -1.188277     -7.174012      5.991183
  H      -0.438717     -6.523514      4.539910
  H      -3.195117     -7.801893      4.873144
  H      -1.913662     -8.242307      3.697862
  H      -6.279014     -7.264723      2.879352
  H      -5.377451     -7.553437      4.364117
  H      -4.310800     -6.709752      1.622575
  H      -3.917326     -8.219535      2.480691
  H      -1.883442     -4.403849      0.868708
  H      -3.504249     -5.102700      0.914454
  H      -1.104912     -5.756750      2.711123
  H      -1.858612     -6.869823      1.530688
  C      -3.029424     -2.489087      2.071825
  C      -4.278051     -2.233484      1.167829
  C      -4.474604     -0.808654      0.746863
  S      -4.596883     -0.293026     -0.800283
  C      -4.605670      0.238900      1.818703
  O      -4.407779      0.025076      3.004325
  C      -1.699572     -2.134201      1.410379
  C      -1.542294     -2.031513      0.022142
  C      -0.287717     -1.771446     -0.537428
  C       0.841314     -1.622372      0.268389
  C       0.670917     -1.739320      1.643153
  F       1.747933     -1.620157      2.462513
  C      -0.566318     -1.984566      2.222329
  C      -6.796531     -4.981315      4.053218
  C      -7.147797     -3.853429      3.040396
  C      -6.945182     -2.477424      3.612705
  S      -7.948492     -1.195973      3.232588
  C      -5.858489     -2.242391      4.484655
  O      -4.882687     -3.074657      4.648551
  C      -7.892690     -6.030878      4.138933
  C      -8.223541     -6.567104      5.389369
  C      -9.225552     -7.533376      5.506948
  C      -9.914357     -7.983807      4.380273
  C      -9.575778     -7.436381      3.147077
  F     -10.236979     -7.854729      2.038810
  C      -8.586737     -6.471857      3.002252
  C      -1.486968     -4.848795      6.665189
  C      -2.414187     -5.433421      7.774788
  C      -3.793941     -4.981310      7.426019
  S      -4.735142     -5.900222      6.368097
  C      -4.234288     -3.671064      7.904803
  O      -5.271391     -3.090384      7.585518
  C       0.011106     -5.039633      6.838113
  C       0.860643     -4.482619      5.868736
  C       2.244990     -4.580699      5.992806
  C       2.811928     -5.239900      7.086966
  C       1.954400     -5.787037      8.033335
  F       2.482772     -6.432736      9.100686
  C       0.567138     -5.702202      7.934462
  H      -3.197521     -1.801373      2.906902
  H      -5.146522     -2.488789      1.792432
  H      -4.290704     -2.887501      0.287502
  H      -4.881024      1.245618      1.433054
  H      -2.400748     -2.149511     -0.638355
  H      -0.187604     -1.686944     -1.620259
  H       1.828197     -1.423224     -0.149039
  H      -0.603768     -2.073850      3.306867
  H      -6.740043     -4.533809      5.055368
  H      -6.541627     -3.989921      2.129810
  H      -8.196460     -3.929834      2.727852
  H      -5.802118     -1.297477      5.037184
  H      -7.695292     -6.216140      6.277351
  H      -9.480457     -7.935011      6.488487
  H     -10.704140     -8.732094      4.446326
  H      -8.377839     -6.077563      2.006491
  H      -1.655039     -3.775134      6.782232
  H      -2.346886     -6.528856      7.820107
  H      -2.095056     -5.009136      8.740004
  H      -3.529164     -3.206444      8.640751
  H       0.433278     -3.979431      4.997543
  H       2.888252     -4.137009      5.230879
  H       3.890760     -5.331777      7.211312
  H      -0.047861     -6.154349      8.712669
  N      -2.472687     -2.648111      5.101862
  H      -2.377435     -2.062708      4.270279
  H      -1.533213     -2.704862      5.499832
  H      -3.072986     -2.136696      5.755449
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.347520529715
  N      -3.007101     -3.869356      2.580102
  C      -2.635253     -4.829552      1.546322
  C      -2.042148     -6.033745      2.226811
  N      -3.004204     -6.467278      3.276748
  C      -4.151172     -7.153714      2.618453
  C      -5.379451     -6.940952      3.450135
  N      -5.441251     -5.532360      3.766821
  Mo     -3.621109     -4.554497      4.404576
  N      -1.950828     -5.288596      5.350197
  C      -1.393905     -6.614432      5.059073
  C      -2.380101     -7.398320      4.246028
  H      -1.169657     -7.158722      5.990184
  H      -0.427238     -6.509357      4.534853
  H      -3.184074     -7.784252      4.884844
  H      -1.907507     -8.237222      3.709731
  H      -6.268514     -7.275110      2.897293
  H      -5.356296     -7.550696      4.378072
  H      -4.305848     -6.709769      1.629115
  H      -3.904498     -8.218068      2.486780
  H      -1.885161     -4.398400      0.866155
  H      -3.502653     -5.103685      0.915722
  H      -1.096931     -5.752306      2.705445
  H      -1.856122     -6.867783      1.530832
  C      -3.031988     -2.489474      2.067720
  C      -4.288593     -2.241025      1.174206
  C      -4.519738     -0.816389      0.769560
  S      -4.702112     -0.296396     -0.770825
  C      -4.643975      0.224216      1.848803
  O      -4.412261      0.011834      3.028791
  C      -1.706881     -2.132412      1.398993
  C      -1.568396     -1.961008      0.015958
  C      -0.317393     -1.690321     -0.547003
  C       0.823870     -1.596874      0.249487
  C       0.671369     -1.783104      1.618977
  F       1.762306     -1.720602      2.425822
  C      -0.560278     -2.044318      2.202305
  C      -6.792418     -4.982811      4.043803
  C      -7.143261     -3.868882      3.015816
  C      -6.938847     -2.485381      3.569340
  S      -7.933519     -1.206090      3.158100
  C      -5.860345     -2.240401      4.448009
  O      -4.884744     -3.068671      4.631595
  C      -7.886154     -6.035082      4.137293
  C      -8.221177     -6.557421      5.392575
  C      -9.221005     -7.525055      5.517267
  C      -9.903314     -7.990961      4.392950
  C      -9.560847     -7.457148      3.154928
  F     -10.215520     -7.890851      2.048745
  C      -8.574083     -6.491295      3.003016
  C      -1.470702     -4.830541      6.663019
  C      -2.413642     -5.388414      7.772206
  C      -3.786415     -4.929001      7.406807
  S      -4.736967     -5.864353      6.371679
  C      -4.218842     -3.609673      7.867750
  O      -5.251518     -3.025366      7.540966
  C       0.021193     -5.050614      6.851983
  C       0.894465     -4.491102      5.905732
  C       2.274729     -4.623732      6.044844
  C       2.813166     -5.317951      7.131573
  C       1.932235     -5.864766      8.056159
  F       2.432915     -6.542122      9.117270
  C       0.548735     -5.747820      7.941071
  H      -3.196537     -1.798307      2.900398
  H      -5.148572     -2.517087      1.802842
  H      -4.300411     -2.887473      0.288180
  H      -4.950306      1.225924      1.473920
  H      -2.436942     -2.037078     -0.637396
  H      -0.229816     -1.553493     -1.625568
  H       1.807542     -1.389242     -0.171399
  H      -0.587963     -2.202411      3.279713
  H      -6.742422     -4.522663      5.040489
  H      -6.542950     -4.017573      2.103087
  H      -8.193684     -3.948613      2.709730
  H      -5.810196     -1.287505      4.987425
  H      -7.698501     -6.194065      6.278785
  H      -9.479386     -7.915470      6.502416
  H     -10.691162     -8.740805      4.464185
  H      -8.362440     -6.107830      2.003662
  H      -1.613334     -3.751808      6.770323
  H      -2.356265     -6.483854      7.829329
  H      -2.098343     -4.955157      8.734563
  H      -3.502951     -3.134490      8.586547
  H       0.490222     -3.956464      5.042274
  H       2.939147     -4.179515      5.302053
  H       3.888130     -5.435743      7.267039
  H      -0.085262     -6.202568      8.702332
  N      -2.483510     -2.636864      5.095727
  H      -2.397024     -2.034582      4.275254
  H      -1.541645     -2.695978      5.487457
  H      -3.082642     -2.139957      5.761658
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.348037386804
  N      -3.016068     -3.864892      2.572505
  C      -2.645775     -4.824374      1.537138
  C      -2.045315     -6.027184      2.215027
  N      -3.002418     -6.461373      3.269313
  C      -4.149875     -7.151796      2.617000
  C      -5.372475     -6.941878      3.457376
  N      -5.437387     -5.532188      3.770041
  Mo     -3.624477     -4.545808      4.400395
  N      -1.939782     -5.273991      5.337526
  C      -1.384669     -6.600257      5.047762
  C      -2.372721     -7.386989      4.239338
  H      -1.161358     -7.144837      5.979192
  H      -0.417571     -6.497273      4.523702
  H      -3.173361     -7.773430      4.882123
  H      -1.901371     -8.227467      3.704290
  H      -6.265778     -7.283124      2.916375
  H      -5.335470     -7.546234      4.388364
  H      -4.311833     -6.707969      1.628861
  H      -3.901109     -8.215502      2.483815
  H      -1.902319     -4.388061      0.852808
  H      -3.515100     -5.102391      0.910973
  H      -1.098194     -5.744608      2.689125
  H      -1.862063     -6.861806      1.519055
  C      -3.039934     -2.485435      2.055751
  C      -4.287042     -2.241413      1.151603
  C      -4.534072     -0.817439      0.752429
  S      -4.750675     -0.303721     -0.786336
  C      -4.632002      0.228714      1.828520
  O      -4.371386      0.024211      3.004130
  C      -1.711701     -2.125704      1.396526
  C      -1.576359     -1.887452      0.023378
  C      -0.323839     -1.604017     -0.529963
  C       0.820029     -1.562351      0.266210
  C       0.670028     -1.813036      1.625934
  F       1.766141     -1.799320      2.427335
  C      -0.561867     -2.090256      2.200960
  C      -6.792606     -4.988669      4.043226
  C      -7.153506     -3.889203      3.004639
  C      -6.950007     -2.498823      3.541691
  S      -7.942844     -1.224508      3.109796
  C      -5.874875     -2.242890      4.420942
  O      -4.896655     -3.065021      4.618481
  C      -7.879093     -6.047264      4.152550
  C      -8.203950     -6.560159      5.414490
  C      -9.196983     -7.532660      5.553679
  C      -9.882406     -8.013447      4.437496
  C      -9.550198     -7.488957      3.192789
  F     -10.207438     -7.937501      2.094156
  C      -8.570624     -6.518038      3.026542
  C      -1.456331     -4.809306      6.647946
  C      -2.411978     -5.339209      7.759609
  C      -3.781435     -4.881148      7.382196
  S      -4.735705     -5.833253      6.364871
  C      -4.220452     -3.562811      7.839665
  O      -5.265817     -2.992735      7.528645
  C       0.028810     -5.059501      6.854535
  C       0.930128     -4.504918      5.932000
  C       2.304628     -4.675084      6.091391
  C       2.808341     -5.400093      7.174544
  C       1.899916     -5.941043      8.075072
  F       2.365968     -6.648717      9.132225
  C       0.522122     -5.788716      7.938892
  H      -3.210453     -1.791131      2.884674
  H      -5.148996     -2.533584      1.770409
  H      -4.284592     -2.882229      0.261234
  H      -4.952594      1.226736      1.456178
  H      -2.447278     -1.922987     -0.630225
  H      -0.237379     -1.416382     -1.600938
  H       1.804747     -1.345487     -0.147525
  H      -0.594448     -2.304527      3.268872
  H      -6.742834     -4.517026      5.034413
  H      -6.562841     -4.043688      2.086514
  H      -8.206556     -3.976826      2.709612
  H      -5.831631     -1.285225      4.952345
  H      -7.678969     -6.184947      6.294331
  H      -9.447710     -7.915293      6.543841
  H     -10.664882     -8.767760      4.519824
  H      -8.367437     -6.142151      2.022584
  H      -1.573669     -3.726037      6.741647
  H      -2.359642     -6.433899      7.833851
  H      -2.099421     -4.892328      8.716511
  H      -3.502892     -3.080451      8.552176
  H       0.552887     -3.946972      5.071385
  H       2.994692     -4.236817      5.369366
  H       3.877895     -5.545818      7.324814
  H      -0.134149     -6.241304      8.682350
  N      -2.498822     -2.619133      5.079505
  H      -2.424542     -2.001908      4.268562
  H      -1.552406     -2.682526      5.458993
  H      -3.092115     -2.136195      5.760650
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.348507296692
  N      -3.022453     -3.866176      2.567481
  C      -2.653873     -4.824582      1.530503
  C      -2.045202     -6.024816      2.206217
  N      -2.996801     -6.460176      3.265097
  C      -4.146369     -7.152939      2.620337
  C      -5.363744     -6.942080      3.468476
  N      -5.428500     -5.530768      3.778628
  Mo     -3.621960     -4.541338      4.400067
  N      -1.922488     -5.263770      5.325262
  C      -1.371025     -6.591547      5.039489
  C      -2.360690     -7.380656      4.235111
  H      -1.150371     -7.136127      5.971877
  H      -0.402949     -6.493696      4.515878
  H      -3.156629     -7.770434      4.881690
  H      -1.889058     -8.220788      3.699493
  H      -6.261581     -7.287522      2.938664
  H      -5.315210     -7.540594      4.402732
  H      -4.314931     -6.709779      1.633104
  H      -3.897981     -8.216652      2.486379
  H      -1.918092     -4.383130      0.840994
  H      -3.526150     -5.107461      0.910747
  H      -1.097182     -5.740126      2.677212
  H      -1.862751     -6.859850      1.510548
  C      -3.051533     -2.486643      2.045034
  C      -4.292264     -2.259120      1.130371
  C      -4.580288     -0.837139      0.747606
  S      -4.840238     -0.325344     -0.785443
  C      -4.703894      0.201067      1.828640
  O      -4.429363      0.002607      3.002219
  C      -1.717995     -2.121734      1.399337
  C      -1.578031     -1.831986      0.036790
  C      -0.322262     -1.535644     -0.502935
  C       0.819449     -1.532856      0.296499
  C       0.665119     -1.835818      1.645354
  F       1.761717     -1.857790      2.445750
  C      -0.569076     -2.126838      2.207543
  C      -6.787552     -4.987573      4.040781
  C      -7.145401     -3.899953      2.989814
  C      -6.941364     -2.503190      3.511912
  S      -7.920811     -1.228397      3.051429
  C      -5.874864     -2.241879      4.399655
  O      -4.897628     -3.061734      4.611459
  C      -7.873219     -6.045728      4.159639
  C      -8.197209     -6.548927      5.425768
  C      -9.190602     -7.519654      5.573192
  C      -9.877570     -8.008619      4.461420
  C      -9.546576     -7.493557      3.212518
  F     -10.204707     -7.950063      2.117793
  C      -8.566724     -6.524254      3.038120
  C      -1.435164     -4.790937      6.633068
  C      -2.400632     -5.290948      7.748478
  C      -3.769403     -4.838645      7.362776
  S      -4.723870     -5.809277      6.361860
  C      -4.219232     -3.521727      7.812515
  O      -5.270793     -2.963808      7.500660
  C       0.043625     -5.069105      6.853989
  C       0.969188     -4.517400      5.953976
  C       2.337506     -4.717790      6.131067
  C       2.810860     -5.470994      7.208836
  C       1.878857     -6.009819      8.086061
  F       2.313425     -6.746438      9.136957
  C       0.506811     -5.826926      7.932217
  H      -3.230442     -1.791435      2.871105
  H      -5.152374     -2.589794      1.732264
  H      -4.259842     -2.884389      0.229321
  H      -5.055213      1.190434      1.461232
  H      -2.446405     -1.837704     -0.620635
  H      -0.232089     -1.307876     -1.565794
  H       1.806780     -1.307414     -0.106266
  H      -0.611800     -2.381829      3.265769
  H      -6.741048     -4.504633      5.026478
  H      -6.555301     -4.061420      2.072530
  H      -8.198300     -3.990787      2.694872
  H      -5.835547     -1.280654      4.925104
  H      -7.671369     -6.166782      6.302080
  H      -9.440703     -7.894487      6.566491
  H     -10.660195     -8.762040      4.550215
  H      -8.364724     -6.155781      2.031158
  H      -1.528938     -3.704046      6.708790
  H      -2.352860     -6.384188      7.845708
  H      -2.089674     -4.827402      8.697935
  H      -3.495130     -3.019625      8.504518
  H       0.614214     -3.939618      5.097489
  H       3.049435     -4.281501      5.429408
  H       3.875179     -5.639532      7.371937
  H      -0.168315     -6.278512      8.659067
  N      -2.500969     -2.605270      5.062829
  H      -2.446155     -1.976357      4.259168
  H      -1.547346     -2.673041      5.421814
  H      -3.081370     -2.134948      5.763307
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.348981444793
  N      -3.030850     -3.864705      2.563620
  C      -2.660175     -4.821865      1.526452
  C      -2.043923     -6.017795      2.202381
  N      -2.991037     -6.456298      3.264021
  C      -4.141007     -7.152917      2.625229
  C      -5.355198     -6.944074      3.478791
  N      -5.424304     -5.531160      3.784151
  Mo     -3.620418     -4.536309      4.400451
  N      -1.909478     -5.250972      5.317889
  C      -1.358974     -6.579103      5.034454
  C      -2.349906     -7.371645      4.235253
  H      -1.135638     -7.122086      5.967213
  H      -0.392268     -6.484441      4.507359
  H      -3.142371     -7.762610      4.885399
  H      -1.877510     -8.212150      3.700547
  H      -6.254890     -7.296404      2.957238
  H      -5.296900     -7.536072      4.416627
  H      -4.315731     -6.710712      1.638628
  H      -3.890287     -8.216028      2.490791
  H      -1.929465     -4.376299      0.833889
  H      -3.533507     -5.110260      0.910688
  H      -1.097006     -5.728416      2.672487
  H      -1.858117     -6.852799      1.507517
  C      -3.066846     -2.486955      2.037368
  C      -4.300857     -2.266864      1.114125
  C      -4.615753     -0.845314      0.748109
  S      -4.916955     -0.332255     -0.776797
  C      -4.723322      0.190343      1.833839
  O      -4.408167     -0.001581      2.998272
  C      -1.728486     -2.121907      1.401347
  C      -1.588186     -1.770406      0.053959
  C      -0.329301     -1.467053     -0.475958
  C       0.814413     -1.520096      0.318591
  C       0.659580     -1.888876      1.651275
  F       1.759052     -1.965916      2.445157
  C      -0.576505     -2.188975      2.202835
  C      -6.786208     -4.990196      4.036078
  C      -7.141769     -3.915142      2.972424
  C      -6.936177     -2.511034      3.475689
  S      -7.902481     -1.238235      2.983399
  C      -5.878922     -2.241084      4.372728
  O      -4.903245     -3.058447      4.600545
  C      -7.869131     -6.049316      4.164790
  C      -8.190126     -6.543881      5.435042
  C      -9.182052     -7.514665      5.591152
  C      -9.870637     -8.012509      4.484295
  C      -9.542400     -7.506315      3.231008
  F     -10.201794     -7.971382      2.140751
  C      -8.563929     -6.537202      3.047964
  C      -1.419990     -4.774279      6.625327
  C      -2.395270     -5.251634      7.738771
  C      -3.763058     -4.800698      7.345720
  S      -4.719386     -5.788387      6.362197
  C      -4.217612     -3.482468      7.785378
  O      -5.275477     -2.935278      7.476217
  C       0.053308     -5.074824      6.857124
  C       0.995778     -4.519792      5.977318
  C       2.358757     -4.743436      6.163205
  C       2.811086     -5.523936      7.230869
  C       1.862870     -6.065373      8.089261
  F       2.275129     -6.828215      9.130540
  C       0.495232     -5.858618      7.926027
  H      -3.250433     -1.792095      2.862412
  H      -5.161743     -2.624255      1.699123
  H      -4.246932     -2.876229      0.202991
  H      -5.096532      1.175137      1.475995
  H      -2.457635     -1.730435     -0.600685
  H      -0.239319     -1.189046     -1.526829
  H       1.804167     -1.290103     -0.075537
  H      -0.622656     -2.501939      3.244427
  H      -6.742940     -4.495532      5.016091
  H      -6.552121     -4.088389      2.057093
  H      -8.194654     -4.008026      2.677763
  H      -5.844488     -1.276150      4.891635
  H      -7.663239     -6.154538      6.307591
  H      -9.429921     -7.882575      6.587603
  H     -10.652199     -8.766166      4.580189
  H      -8.363714     -6.176294      2.037905
  H      -1.494175     -3.685210      6.687031
  H      -2.356585     -6.343835      7.852799
  H      -2.086789     -4.779113      8.684748
  H      -3.489904     -2.966717      8.463434
  H       0.655957     -3.919757      5.130072
  H       3.084625     -4.303897      5.477641
  H       3.871448     -5.710112      7.400527
  H      -0.192854     -6.312585      8.638843
  N      -2.507854     -2.591190      5.055555
  H      -2.474421     -1.949359      4.260548
  H      -1.547845     -2.658679      5.396355
  H      -3.077641     -2.135808      5.774267
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.349540280957
  N      -3.039693     -3.866872      2.557497
  C      -2.667704     -4.823986      1.521425
  C      -2.044592     -6.014228      2.199540
  N      -2.987464     -6.455418      3.263571
  C      -4.138684     -7.154689      2.631116
  C      -5.350434     -6.945479      3.488282
  N      -5.422531     -5.530786      3.788163
  Mo     -3.618187     -4.534621      4.399636
  N      -1.898641     -5.241794      5.311284
  C      -1.351212     -6.571827      5.032002
  C      -2.342474     -7.366900      4.235428
  H      -1.127604     -7.112243      5.966024
  H      -0.384889     -6.483044      4.502763
  H      -3.132351     -7.760286      4.887161
  H      -1.867751     -8.206303      3.700653
  H      -6.251391     -7.302911      2.972583
  H      -5.285917     -7.530645      4.429868
  H      -4.318343     -6.714883      1.644257
  H      -3.887041     -8.217723      2.497977
  H      -1.940799     -4.377200      0.825512
  H      -3.542476     -5.117997      0.910225
  H      -1.099529     -5.718954      2.669641
  H      -1.853937     -6.849525      1.506204
  C      -3.083556     -2.490974      2.028375
  C      -4.305040     -2.278910      1.089282
  C      -4.644397     -0.858251      0.737158
  S      -4.973069     -0.347087     -0.782110
  C      -4.745795      0.178073      1.824265
  O      -4.393444      0.000523      2.980265
  C      -1.739171     -2.121284      1.406448
  C      -1.597735     -1.703669      0.078694
  C      -0.336809     -1.386406     -0.439628
  C       0.807991     -1.491681      0.347864
  C       0.651616     -1.930334      1.659303
  F       1.751853     -2.059129      2.446568
  C      -0.585584     -2.247385      2.197314
  C      -6.784884     -4.990103      4.032952
  C      -7.135890     -3.925608      2.957966
  C      -6.924908     -2.514441      3.440352
  S      -7.873400     -1.242629      2.913620
  C      -5.875673     -2.236413      4.346102
  O      -4.904467     -3.054241      4.589520
  C      -7.865595     -6.048852      4.171569
  C      -8.181943     -6.535656      5.445873
  C      -9.172236     -7.506518      5.611121
  C      -9.863769     -8.012316      4.509757
  C      -9.539507     -7.514481      3.251990
  F     -10.201386     -7.987478      2.166800
  C      -8.562447     -6.545787      3.059794
  C      -1.407705     -4.762731      6.619891
  C      -2.389154     -5.223640      7.729225
  C      -3.757453     -4.774468      7.332768
  S      -4.713549     -5.778713      6.364470
  C      -4.219809     -3.458302      7.768118
  O      -5.286245     -2.924519      7.465226
  C       0.061406     -5.079925      6.860796
  C       1.017231     -4.529410      5.992960
  C       2.375475     -4.773242      6.183835
  C       2.811531     -5.569116      7.247217
  C       1.851041     -6.104415      8.095878
  F       2.245677     -6.880899      9.133994
  C       0.487299     -5.877415      7.926568
  H      -3.276826     -1.799316      2.853258
  H      -5.171705     -2.662627      1.647995
  H      -4.221802     -2.870270      0.168328
  H      -5.143604      1.154686      1.470582
  H      -2.467236     -1.616570     -0.571248
  H      -0.247782     -1.054300     -1.474744
  H       1.799631     -1.251210     -0.035059
  H      -0.632961     -2.624555      3.216640
  H      -6.742256     -4.485171      5.007949
  H      -6.545147     -4.114558      2.046526
  H      -8.188508     -4.016665      2.661578
  H      -5.842210     -1.267884      4.858109
  H      -7.652644     -6.140111      6.314251
  H      -9.416530     -7.868350      6.610678
  H     -10.644234     -8.766068      4.613437
  H      -8.364223     -6.192716      2.046610
  H      -1.468309     -3.672190      6.667757
  H      -2.361319     -6.314828      7.857459
  H      -2.082764     -4.746320      8.673838
  H      -3.492366     -2.931241      8.437632
  H       0.688653     -3.915628      5.150911
  H       3.110997     -4.337446      5.505878
  H       3.868501     -5.770173      7.420977
  H      -0.210628     -6.326902      8.632378
  N      -2.506475     -2.580635      5.048564
  H      -2.499532     -1.929684      4.260346
  H      -1.538492     -2.646009      5.366765
  H      -3.061282     -2.137335      5.786238
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.350073240760
  N      -3.047601     -3.877014      2.548113
  C      -2.676525     -4.836430      1.514485
  C      -2.048346     -6.021410      2.196628
  N      -2.987453     -6.462245      3.263477
  C      -4.141552     -7.162026      2.637566
  C      -5.351339     -6.948162      3.496144
  N      -5.422243     -5.531796      3.790330
  Mo     -3.612877     -4.541000      4.395858
  N      -1.890379     -5.240454      5.303805
  C      -1.347803     -6.574034      5.030256
  C      -2.339725     -7.371582      4.234785
  H      -1.125781     -7.110436      5.966652
  H      -0.381112     -6.492633      4.500221
  H      -3.128011     -7.767436      4.886718
  H      -1.862387     -8.209154      3.699321
  H      -6.253362     -7.306727      2.982910
  H      -5.286006     -7.527717      4.440872
  H      -4.323895     -6.726619      1.649218
  H      -3.892035     -8.225986      2.508271
  H      -1.951684     -4.392059      0.814931
  H      -3.553164     -5.134897      0.908125
  H      -1.104581     -5.720355      2.665933
  H      -1.854150     -6.858200      1.505917
  C      -3.098162     -2.502630      2.017219
  C      -4.306419     -2.302630      1.061219
  C      -4.676462     -0.884055      0.725418
  S      -5.045975     -0.377204     -0.785460
  C      -4.762564      0.155405      1.812409
  O      -4.348278      0.002945      2.951347
  C      -1.747657     -2.120623      1.413070
  C      -1.601367     -1.643318      0.106286
  C      -0.338708     -1.304787     -0.395246
  C       0.804146     -1.445446      0.389545
  C       0.642281     -1.943374      1.678954
  F       1.738843     -2.110506      2.465493
  C      -0.596171     -2.285309      2.197719
  C      -6.781527     -4.986262      4.033461
  C      -7.126627     -3.928251      2.950776
  C      -6.903667     -2.512549      3.413324
  S      -7.831965     -1.239654      2.856010
  C      -5.858415     -2.230120      4.324269
  O      -4.895158     -3.052863      4.580394
  C      -7.863535     -6.041235      4.179447
  C      -8.176075     -6.522486      5.456660
  C      -9.167250     -7.491155      5.628924
  C      -9.863645     -7.999762      4.532077
  C      -9.543084     -7.507376      3.271145
  F     -10.209683     -7.983308      2.190297
  C      -8.564839     -6.541463      3.071867
  C      -1.400847     -4.758288      6.614800
  C      -2.384751     -5.208874      7.719378
  C      -3.754634     -4.763815      7.318913
  S      -4.706458     -5.786910      6.365245
  C      -4.227872     -3.450410      7.747440
  O      -5.301868     -2.931326      7.445373
  C       0.065755     -5.082402      6.862051
  C       1.028721     -4.533193      6.001431
  C       2.384533     -4.785386      6.194943
  C       2.812761     -5.588507      7.256147
  C       1.846252     -6.120298      8.100053
  F       2.232666     -6.900990      9.138116
  C       0.484357     -5.885016      7.927158
  H      -3.306405     -1.816175      2.842370
  H      -5.178315     -2.714789      1.590585
  H      -4.191397     -2.873575      0.130845
  H      -5.203040      1.116736      1.467622
  H      -2.466938     -1.523693     -0.543092
  H      -0.248440     -0.927468     -1.414544
  H       1.797602     -1.189319      0.021938
  H      -0.644862     -2.717882      3.195038
  H      -6.735863     -4.474672      5.005149
  H      -6.536373     -4.135934      2.042966
  H      -8.179786     -4.011787      2.653769
  H      -5.819793     -1.258044      4.828746
  H      -7.642862     -6.124732      6.321597
  H      -9.408307     -7.849093      6.630620
  H     -10.645023     -8.751595      4.642064
  H      -8.368381     -6.193694      2.056588
  H      -1.456729     -3.666719      6.650020
  H      -2.366099     -6.298793      7.860215
  H      -2.082340     -4.727685      8.663766
  H      -3.506491     -2.912460      8.414617
  H       0.705535     -3.909148      5.164426
  H       3.123249     -4.350050      5.520203
  H       3.868056     -5.795836      7.432281
  H      -0.218398     -6.332128      8.629603
  N      -2.488187     -2.582226      5.037198
  H      -2.511894     -1.927241      4.253505
  H      -1.510415     -2.645341      5.325826
  H      -3.020941     -2.145073      5.794477
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.350602909475
  N      -3.053277     -3.885901      2.542408
  C      -2.680787     -4.845989      1.510127
  C      -2.049991     -6.028997      2.194134
  N      -2.986340     -6.468051      3.264355
  C      -4.142859     -7.169527      2.644193
  C      -5.350679     -6.952261      3.505310
  N      -5.420369     -5.534806      3.794990
  Mo     -3.608624     -4.545880      4.393607
  N      -1.881129     -5.238358      5.295441
  C      -1.341210     -6.573916      5.026546
  C      -2.334688     -7.374523      4.235377
  H      -1.118952     -7.107025      5.964840
  H      -0.374774     -6.496077      4.495428
  H      -3.120752     -7.770873      4.889618
  H      -1.856998     -8.212165      3.700409
  H      -6.254220     -7.312256      2.995801
  H      -5.282886     -7.527912      4.452132
  H      -4.327709     -6.738087      1.654676
  H      -3.894728     -8.234211      2.518107
  H      -1.957286     -4.400636      0.809306
  H      -3.557182     -5.147060      0.904957
  H      -1.106085     -5.725347      2.661354
  H      -1.855684     -6.867495      1.505498
  C      -3.107473     -2.513134      2.009246
  C      -4.301354     -2.324013      1.036023
  C      -4.709135     -0.910788      0.714701
  S      -5.124495     -0.414933     -0.788312
  C      -4.795267      0.132743      1.798813
  O      -4.326464      0.012853      2.920622
  C      -1.752585     -2.119029      1.422401
  C      -1.602001     -1.580005      0.140270
  C      -0.337177     -1.222813     -0.342668
  C       0.803956     -1.404405      0.436043
  C       0.637613     -1.962581      1.699871
  F       1.732153     -2.172884      2.479164
  C      -0.602768     -2.324843      2.200057
  C      -6.778314     -4.983686      4.034288
  C      -7.120006     -3.934843      2.941837
  C      -6.884494     -2.514918      3.384230
  S      -7.792413     -1.241650      2.794483
  C      -5.844877     -2.228073      4.300353
  O      -4.888151     -3.053131      4.572397
  C      -7.863057     -6.034865      4.188209
  C      -8.175265     -6.507302      5.468831
  C      -9.168503     -7.472584      5.648219
  C      -9.867360     -7.986267      4.555329
  C      -9.547486     -7.502170      3.291044
  F     -10.216701     -7.983010      2.214066
  C      -8.567226     -6.539756      3.084656
  C      -1.390241     -4.750439      6.605557
  C      -2.378758     -5.187593      7.708078
  C      -3.749217     -4.746905      7.299679
  S      -4.700665     -5.787505      6.363695
  C      -4.231995     -3.436116      7.724136
  O      -5.313028     -2.928951      7.426668
  C       0.072632     -5.084228      6.858717
  C       1.044695     -4.533954      6.008936
  C       2.397600     -4.797583      6.208100
  C       2.813813     -5.613800      7.264014
  C       1.838649     -6.145995      8.097437
  F       2.213580     -6.938354      9.130930
  C       0.479613     -5.899838      7.918513
  H      -3.331387     -1.828411      2.831660
  H      -5.174284     -2.766847      1.538598
  H      -4.156267     -2.876000      0.098225
  H      -5.286657      1.071889      1.462017
  H      -2.464471     -1.428568     -0.506199
  H      -0.244374     -0.799704     -1.343572
  H       1.799254     -1.135761      0.082652
  H      -0.655345     -2.808089      3.173891
  H      -6.731188     -4.463817      5.001411
  H      -6.536012     -4.160003      2.033931
  H      -8.175149     -4.012948      2.649887
  H      -5.803869     -1.250380      4.793767
  H      -7.640249     -6.105338      6.330612
  H      -9.409188     -7.823810      6.652377
  H     -10.650311     -8.735596      4.671101
  H      -8.371335     -6.198483      2.067068
  H      -1.437258     -3.658473      6.629995
  H      -2.364308     -6.276089      7.860119
  H      -2.080777     -4.699302      8.650321
  H      -3.511267     -2.887408      8.383172
  H       0.731355     -3.897125      5.177809
  H       3.143156     -4.361180      5.541910
  H       3.866604     -5.830204      7.444110
  H      -0.230214     -6.348528      8.612880
  N      -2.479220     -2.581229      5.025530
  H      -2.530193     -1.919070      4.248598
  H      -1.493858     -2.642857      5.286490
  H      -2.992004     -2.152188      5.800999
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.351169480439
  N      -3.048635     -3.910685      2.540056
  C      -2.674929     -4.875081      1.512644
  C      -2.051512     -6.059579      2.202828
  N      -2.990747     -6.487773      3.275717
  C      -4.151533     -7.186299      2.656506
  C      -5.361732     -6.958057      3.511956
  N      -5.421496     -5.540840      3.798106
  Mo     -3.598725     -4.564264      4.392327
  N      -1.881083     -5.254134      5.295938
  C      -1.345708     -6.594098      5.035613
  C      -2.340373     -7.395996      4.246274
  H      -1.127171     -7.121279      5.978073
  H      -0.377655     -6.519625      4.507405
  H      -3.128091     -7.789723      4.899923
  H      -1.863421     -8.234377      3.712451
  H      -6.265014     -7.310576      2.995748
  H      -5.306110     -7.535241      4.458465
  H      -4.329718     -6.761387      1.663077
  H      -3.910474     -8.253512      2.538271
  H      -1.945571     -4.434587      0.814129
  H      -3.548548     -5.174158      0.902939
  H      -1.105954     -5.757582      2.667658
  H      -1.861623     -6.902920      1.518991
  C      -3.103987     -2.538877      2.006764
  C      -4.277502     -2.371168      1.008397
  C      -4.734070     -0.969496      0.693702
  S      -5.180978     -0.495357     -0.808419
  C      -4.835981      0.086873      1.765777
  O      -4.301040      0.028347      2.863270
  C      -1.750842     -2.110118      1.440103
  C      -1.609410     -1.523482      0.176872
  C      -0.352708     -1.124622     -0.291565
  C       0.792175     -1.306728      0.481468
  C       0.635689     -1.905893      1.726711
  F       1.732109     -2.122086      2.500869
  C      -0.598094     -2.310080      2.214988
  C      -6.771478     -4.971142      4.038820
  C      -7.103604     -3.925065      2.939652
  C      -6.840246     -2.505503      3.362761
  S      -7.717069     -1.225459      2.738806
  C      -5.803273     -2.222191      4.281797
  O      -4.859761     -3.056643      4.571398
  C      -7.867797     -6.011469      4.194756
  C      -8.187252     -6.474549      5.477168
  C      -9.189062     -7.430745      5.658889
  C      -9.888793     -7.944075      4.566405
  C      -9.561899     -7.468679      3.300704
  F     -10.232683     -7.949491      2.224655
  C      -8.573259     -6.515250      3.091897
  C      -1.389107     -4.759694      6.604611
  C      -2.375801     -5.200622      7.705339
  C      -3.749400     -4.769145      7.287609
  S      -4.695758     -5.823977      6.362268
  C      -4.247818     -3.465721      7.716741
  O      -5.335953     -2.970595      7.424276
  C       0.075040     -5.083943      6.852006
  C       1.042284     -4.539315      5.992009
  C       2.397669     -4.799910      6.187949
  C       2.819137     -5.605874      7.248926
  C       1.848820     -6.131085      8.091261
  F       2.232478     -6.911944      9.130258
  C       0.488811     -5.890868      7.915622
  H      -3.358468     -1.857073      2.823190
  H      -5.152197     -2.845882      1.479508
  H      -4.095351     -2.907886      0.067919
  H      -5.400952      0.984841      1.432405
  H      -2.473185     -1.373119     -0.467904
  H      -0.268795     -0.670141     -1.279416
  H       1.781921     -1.007424      0.137171
  H      -0.636922     -2.821877      3.176132
  H      -6.718067     -4.448132      5.003587
  H      -6.531498     -4.175230      2.030105
  H      -8.162286     -3.986292      2.655856
  H      -5.750712     -1.236173      4.757792
  H      -7.651390     -6.072729      6.338327
  H      -9.435363     -7.774963      6.664145
  H     -10.678138     -8.686458      4.683923
  H      -8.372426     -6.179954      2.073265
  H      -1.445424     -3.668785      6.625801
  H      -2.356064     -6.288656      7.857685
  H      -2.086275     -4.709653      8.648786
  H      -3.534189     -2.911998      8.379333
  H       0.728318     -3.907472      5.157081
  H       3.137716     -4.369910      5.512582
  H       3.872788     -5.820572      7.426091
  H      -0.217641     -6.336588      8.615909
  N      -2.445673     -2.599398      5.016540
  H      -2.526714     -1.939049      4.240165
  H      -1.451768     -2.655807      5.243921
  H      -2.933205     -2.166427      5.806086
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.351883471299
  N      -3.045017     -3.912345      2.543805
  C      -2.669282     -4.875682      1.514894
  C      -2.048127     -6.063975      2.203252
  N      -2.988261     -6.487461      3.278772
  C      -4.149125     -7.186875      2.657244
  C      -5.359985     -6.960685      3.512996
  N      -5.418464     -5.545222      3.799932
  Mo     -3.592175     -4.564646      4.392615
  N      -1.876540     -5.251683      5.291812
  C      -1.338093     -6.591000      5.031868
  C      -2.335398     -7.395349      4.249198
  H      -1.115084     -7.116742      5.974331
  H      -0.371594     -6.510823      4.502057
  H      -3.122295     -7.784522      4.906738
  H      -1.862908     -8.237316      3.717554
  H      -6.263695     -7.313079      2.997152
  H      -5.303812     -7.541540      4.457384
  H      -4.325277     -6.760564      1.664153
  H      -3.907636     -8.253908      2.537786
  H      -1.939404     -4.430268      0.819259
  H      -3.540038     -5.172786      0.900327
  H      -1.100033     -5.764211      2.664130
  H      -1.863710     -6.909211      1.520693
  C      -3.098981     -2.542990      2.008934
  C      -4.275095     -2.382145      1.013641
  C      -4.776849     -0.991350      0.719295
  S      -5.293767     -0.530499     -0.766453
  C      -4.865547      0.067613      1.789857
  O      -4.261348      0.044866      2.853067
  C      -1.748020     -2.110008      1.444430
  C      -1.606697     -1.465627      0.209092
  C      -0.346285     -1.064406     -0.245542
  C       0.800922     -1.302996      0.509176
  C       0.644667     -1.961247      1.723951
  F       1.743669     -2.236230      2.474719
  C      -0.593071     -2.367647      2.201922
  C      -6.767873     -4.969724      4.035833
  C      -7.101440     -3.935171      2.926048
  C      -6.822649     -2.514160      3.331893
  S      -7.680683     -1.234705      2.675660
  C      -5.792198     -2.226554      4.253563
  O      -4.852019     -3.058300      4.565518
  C      -7.867045     -6.008679      4.198734
  C      -8.190409     -6.459851      5.484675
  C      -9.193741     -7.413488      5.672523
  C      -9.890236     -7.936561      4.582334
  C      -9.559535     -7.472620      3.313560
  F     -10.226703     -7.963866      2.239788
  C      -8.570004     -6.521085      3.098695
  C      -1.383754     -4.749681      6.597381
  C      -2.381592     -5.177478      7.697286
  C      -3.751841     -4.749957      7.258067
  S      -4.701662     -5.817543      6.352302
  C      -4.252077     -3.442299      7.676149
  O      -5.339872     -2.947915      7.382124
  C       0.076127     -5.081158      6.849014
  C       1.047447     -4.529358      5.998131
  C       2.401773     -4.796212      6.198271
  C       2.815412     -5.614979      7.252168
  C       1.839890     -6.147294      8.084385
  F       2.218934     -6.940431      9.115811
  C       0.481398     -5.902202      7.904638
  H      -3.358340     -1.854944      2.819466
  H      -5.137102     -2.882540      1.484440
  H      -4.090278     -2.907809      0.067004
  H      -5.487166      0.936750      1.482723
  H      -2.472457     -1.278463     -0.422858
  H      -0.259275     -0.565109     -1.211410
  H       1.792510     -1.003482      0.170159
  H      -0.637150     -2.927586      3.136293
  H      -6.714862     -4.438214      4.995217
  H      -6.546984     -4.199324      2.009116
  H      -8.164784     -3.993020      2.658403
  H      -5.742497     -1.231096      4.710948
  H      -7.657096     -6.050254      6.343691
  H      -9.443495     -7.748070      6.680246
  H     -10.680101     -8.677927      4.703584
  H      -8.367678     -6.193588      2.077710
  H      -1.430464     -3.658632      6.617014
  H      -2.356472     -6.264522      7.853819
  H      -2.102009     -4.676643      8.637941
  H      -3.533857     -2.881578      8.328312
  H       0.743739     -3.887522      5.167658
  H       3.146875     -4.361156      5.531911
  H       3.867535     -5.835111      7.432359
  H      -0.229722     -6.354479      8.596373
  N      -2.444063     -2.598552      5.011031
  H      -2.542182     -1.926247      4.245503
  H      -1.445944     -2.653441      5.218092
  H      -2.918172     -2.173838      5.813265
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.352594941135
  N      -3.051388     -3.916291      2.539486
  C      -2.675279     -4.877936      1.508971
  C      -2.053252     -6.066410      2.195454
  N      -2.991006     -6.488964      3.274272
  C      -4.152513     -7.188795      2.654067
  C      -5.363207     -6.962378      3.510305
  N      -5.419840     -5.547783      3.801289
  Mo     -3.591980     -4.566021      4.389271
  N      -1.872387     -5.251092      5.280735
  C      -1.335619     -6.591820      5.023939
  C      -2.334107     -7.396353      4.243075
  H      -1.114338     -7.116621      5.967280
  H      -0.368514     -6.513518      4.494981
  H      -3.118325     -7.787275      4.902734
  H      -1.862712     -8.237692      3.709325
  H      -6.268074     -7.312577      2.995168
  H      -5.306882     -7.545625      4.453272
  H      -4.328457     -6.762314      1.660952
  H      -3.910755     -8.255716      2.534733
  H      -1.946384     -4.429181      0.814648
  H      -3.545394     -5.174920      0.893180
  H      -1.103602     -5.767828      2.654038
  H      -1.871832     -6.912307      1.513150
  C      -3.105582     -2.547095      2.004094
  C      -4.269808     -2.389594      0.993438
  C      -4.800242     -1.006423      0.715731
  S      -5.342555     -0.549661     -0.762632
  C      -4.883618      0.052228      1.787625
  O      -4.232064      0.053617      2.823350
  C      -1.749790     -2.110083      1.455736
  C      -1.602873     -1.404674      0.255060
  C      -0.338646     -0.992545     -0.178515
  C       0.806178     -1.281296      0.562170
  C       0.644044     -2.000862      1.740855
  F       1.741269     -2.322426      2.475697
  C      -0.597475     -2.419086      2.198095
  C      -6.768829     -4.970365      4.034782
  C      -7.102414     -3.947672      2.914832
  C      -6.807327     -2.523192      3.297664
  S      -7.639201     -1.245285      2.602952
  C      -5.785052     -2.228608      4.224684
  O      -4.850305     -3.058126      4.559983
  C      -7.866930     -6.008183      4.210409
  C      -8.187179     -6.446257      5.501613
  C      -9.189575     -7.398353      5.701403
  C      -9.887874     -7.933309      4.618029
  C      -9.559966     -7.482492      3.343843
  F     -10.228742     -7.985433      2.276534
  C      -8.571587     -6.532409      3.117043
  C      -1.376438     -4.741548      6.583011
  C      -2.378792     -5.158418      7.682615
  C      -3.748480     -4.737474      7.235201
  S      -4.697747     -5.818315      6.345378
  C      -4.258681     -3.433173      7.654454
  O      -5.353709     -2.951098      7.369911
  C       0.081509     -5.078922      6.842876
  C       1.060395     -4.538359      5.993864
  C       2.411936     -4.814130      6.201970
  C       2.815050     -5.629189      7.262749
  C       1.832056     -6.149746      8.093897
  F       2.200597     -6.938991      9.132104
  C       0.476298     -5.896055      7.905856
  H      -3.375891     -1.858297      2.810427
  H      -5.127997     -2.918112      1.441360
  H      -4.062252     -2.894937      0.040358
  H      -5.538882      0.902708      1.500136
  H      -2.467781     -1.175096     -0.364150
  H      -0.246397     -0.443032     -1.116301
  H       1.800196     -0.973410      0.238163
  H      -0.650404     -3.026883      3.101353
  H      -6.713265     -4.429525      4.988667
  H      -6.562661     -4.227369      1.993865
  H      -8.169283     -4.000949      2.659842
  H      -5.735543     -1.225710      4.665910
  H      -7.652329     -6.027199      6.355178
  H      -9.437253     -7.722409      6.713060
  H     -10.676944     -8.673986      4.748308
  H      -8.372182     -6.214873      2.092345
  H      -1.417465     -3.649782      6.593928
  H      -2.352483     -6.244397      7.846991
  H      -2.103750     -4.650055      8.620315
  H      -3.539216     -2.863185      8.297464
  H       0.766840     -3.899957      5.157424
  H       3.164213     -4.388926      5.536920
  H       3.864782     -5.855358      7.449479
  H      -0.241070     -6.338635      8.597135
  N      -2.438778     -2.595116      4.993774
  H      -2.559185     -1.915864      4.238461
  H      -1.434464     -2.649684      5.171139
  H      -2.890760     -2.177762      5.812362
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.353268701593
  N      -3.069604     -3.906926      2.532766
  C      -2.695884     -4.863841      1.495977
  C      -2.067509     -6.051378      2.174610
  N      -2.998392     -6.479168      3.258350
  C      -4.157136     -7.182327      2.638691
  C      -5.368178     -6.963367      3.496091
  N      -5.427123     -5.551664      3.800971
  Mo     -3.599789     -4.558143      4.382872
  N      -1.873444     -5.244950      5.261576
  C      -1.334777     -6.584638      5.005179
  C      -2.333629     -7.387080      4.223024
  H      -1.114338     -7.110571      5.947976
  H      -0.367661     -6.505992      4.476232
  H      -3.112259     -7.784030      4.885691
  H      -1.863739     -8.224852      3.681825
  H      -6.273642     -7.310717      2.980744
  H      -5.310185     -7.554422      4.434382
  H      -4.335125     -6.751930      1.647312
  H      -3.908838     -8.247105      2.515814
  H      -1.971110     -4.408534      0.803230
  H      -3.567174     -5.160280      0.880701
  H      -1.115045     -5.754247      2.629296
  H      -1.890013     -6.895387      1.489311
  C      -3.118441     -2.535420      1.999329
  C      -4.270074     -2.361939      0.969764
  C      -4.783713     -0.973355      0.700196
  S      -5.292148     -0.495197     -0.782823
  C      -4.847905      0.079047      1.780242
  O      -4.175902      0.054867      2.803784
  C      -1.750635     -2.112434      1.471134
  C      -1.586983     -1.348126      0.310427
  C      -0.312952     -0.941016     -0.098696
  C       0.822568     -1.295830      0.628038
  C       0.642523     -2.076075      1.764939
  F       1.732796     -2.451274      2.485202
  C      -0.608608     -2.490694      2.195878
  C      -6.779553     -4.986310      4.036939
  C      -7.123268     -3.979417      2.908937
  C      -6.814627     -2.550817      3.266996
  S      -7.628340     -1.277435      2.538677
  C      -5.800832     -2.240664      4.195377
  O      -4.864323     -3.057274      4.561984
  C      -7.865762     -6.030331      4.234188
  C      -8.171855     -6.454049      5.533297
  C      -9.165474     -7.410414      5.753563
  C      -9.869124     -7.964450      4.683147
  C      -9.555183     -7.527774      3.400476
  F     -10.228849     -8.049051      2.345167
  C      -8.575720     -6.573546      3.153184
  C      -1.372626     -4.726888      6.558284
  C      -2.379403     -5.133000      7.660266
  C      -3.748872     -4.724555      7.206953
  S      -4.691205     -5.820075      6.331445
  C      -4.273280     -3.422053      7.623629
  O      -5.376544     -2.959351      7.347499
  C       0.084525     -5.072373      6.831468
  C       1.073971     -4.566895      5.974695
  C       2.420448     -4.855493      6.196793
  C       2.808880     -5.645822      7.281662
  C       1.815429     -6.131446      8.122372
  F       2.166625     -6.897346      9.183595
  C       0.464140     -5.864243      7.919842
  H      -3.390458     -1.843735      2.801369
  H      -5.132930     -2.900357      1.398965
  H      -4.047747     -2.854548      0.013472
  H      -5.483862      0.947102      1.506022
  H      -2.449409     -1.058145     -0.288137
  H      -0.204098     -0.337884     -1.001163
  H       1.822894     -0.989340      0.322884
  H      -0.685519     -3.145739      3.063191
  H      -6.720312     -4.434578      4.984521
  H      -6.605075     -4.265204      1.978052
  H      -8.195599     -4.034766      2.676413
  H      -5.759162     -1.229387      4.617983
  H      -7.632699     -6.019745      6.376743
  H      -9.402502     -7.722959      6.771317
  H     -10.651636     -8.709107      4.828838
  H      -8.388704     -6.266541      2.122954
  H      -1.409535     -3.634020      6.559503
  H      -2.347365     -6.217710      7.834134
  H      -2.108042     -4.614787      8.593299
  H      -3.555413     -2.839090      8.257397
  H       0.794112     -3.951128      5.117192
  H       3.184080     -4.460053      5.525225
  H       3.854704     -5.879991      7.480257
  H      -0.262237     -6.277312      8.618956
  N      -2.445626     -2.580699      4.965028
  H      -2.579798     -1.894443      4.220690
  H      -1.435034     -2.635377      5.112610
  H      -2.876334     -2.170609      5.798421
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.354041073431
  N      -3.071558     -3.918139      2.530417
  C      -2.696899     -4.875070      1.494160
  C      -2.067970     -6.061279      2.174244
  N      -2.997502     -6.486877      3.260211
  C      -4.158122     -7.189806      2.643173
  C      -5.370343     -6.966774      3.498664
  N      -5.426216     -5.554918      3.804333
  Mo     -3.593944     -4.565263      4.382522
  N      -1.867468     -5.248962      5.255713
  C      -1.330653     -6.590224      5.004280
  C      -2.330988     -7.394043      4.224199
  H      -1.110659     -7.112711      5.949112
  H      -0.363654     -6.515543      4.474405
  H      -3.108070     -7.791541      4.888231
  H      -1.861414     -8.231323      3.681997
  H      -6.275959     -7.311190      2.981534
  H      -5.316474     -7.557507      4.437334
  H      -4.335431     -6.762052      1.650544
  H      -3.911556     -8.255271      2.523230
  H      -1.971784     -4.419561      0.801602
  H      -3.567949     -5.172122      0.879073
  H      -1.114957     -5.764278      2.627843
  H      -1.891673     -6.906709      1.490306
  C      -3.123671     -2.547241      1.996269
  C      -4.261900     -2.390064      0.951271
  C      -4.817938     -1.015027      0.689985
  S      -5.344582     -0.554327     -0.792135
  C      -4.905002      0.042314      1.764766
  O      -4.197456      0.067791      2.764304
  C      -1.751755     -2.108174      1.489126
  C      -1.586015     -1.286096      0.368942
  C      -0.311373     -0.858988     -0.017834
  C       0.823429     -1.250106      0.691648
  C       0.641174     -2.085930      1.787815
  F       1.730067     -2.498864      2.490641
  C      -0.610506     -2.521176      2.195610
  C      -6.776027     -4.981570      4.033536
  C      -7.109372     -3.985246      2.893221
  C      -6.779211     -2.555364      3.226514
  S      -7.555111     -1.283198      2.454541
  C      -5.777774     -2.240557      4.166362
  O      -4.853213     -3.058923      4.559545
  C      -7.867392     -6.017371      4.241012
  C      -8.175252     -6.426519      5.544317
  C      -9.174507     -7.374655      5.774260
  C      -9.882146     -7.934711      4.709679
  C      -9.566460     -7.512358      3.422607
  F     -10.244047     -8.039582      2.372854
  C      -8.581355     -6.566572      3.165586
  C      -1.365240     -4.724369      6.550089
  C      -2.374697     -5.121676      7.649498
  C      -3.746915     -4.722143      7.190568
  S      -4.684094     -5.833815      6.328990
  C      -4.288207     -3.427552      7.611470
  O      -5.401800     -2.984600      7.346090
  C       0.090561     -5.074214      6.823434
  C       1.080313     -4.576471      5.962722
  C       2.426014     -4.867982      6.183191
  C       2.814271     -5.654525      7.270972
  C       1.820792     -6.132429      8.116307
  F       2.171317     -6.893932      9.180872
  C       0.469916     -5.861649      7.915331
  H      -3.412829     -1.859476      2.795182
  H      -5.115630     -2.961999      1.354081
  H      -4.007558     -2.860204     -0.008573
  H      -5.589865      0.875139      1.499849
  H      -2.447080     -0.965413     -0.215498
  H      -0.201524     -0.211603     -0.888922
  H       1.824336     -0.929733      0.403156
  H      -0.689539     -3.219215      3.028489
  H      -6.714314     -4.419278      4.974839
  H      -6.599562     -4.292437      1.964378
  H      -8.183499     -4.027919      2.665236
  H      -5.731924     -1.223500      4.574110
  H      -7.632995     -5.987174      6.383112
  H      -9.412838     -7.675922      6.795107
  H     -10.669027     -8.673168      4.863156
  H      -8.393491     -6.270227      2.132386
  H      -1.398565     -3.631934      6.540568
  H      -2.344179     -6.204723      7.833782
  H      -2.108700     -4.597322      8.580877
  H      -3.574160     -2.831917      8.237735
  H       0.800855     -3.962170      5.103667
  H       3.188901     -4.477502      5.507792
  H       3.859744     -5.891076      7.468535
  H      -0.256448     -6.268184      8.618188
  N      -2.429965     -2.584037      4.951866
  H      -2.591250     -1.895992      4.214328
  H      -1.415181     -2.636430      5.068551
  H      -2.835498     -2.177772      5.799528
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.354706561623
  N      -3.083625     -3.926997      2.525032
  C      -2.710150     -4.883752      1.487762
  C      -2.077822     -6.069649      2.166170
  N      -3.002690     -6.493636      3.256660
  C      -4.165680     -7.197198      2.643859
  C      -5.376800     -6.972796      3.500776
  N      -5.429948     -5.561763      3.810094
  Mo     -3.593213     -4.571895      4.379861
  N      -1.863387     -5.251913      5.242374
  C      -1.328599     -6.594540      4.994464
  C      -2.331542     -7.400080      4.217774
  H      -1.108015     -7.113496      5.941102
  H      -0.362347     -6.522989      4.462880
  H      -3.105612     -7.798546      4.884590
  H      -1.863431     -8.236602      3.673351
  H      -6.283790     -7.313784      2.983459
  H      -5.324566     -7.565287      4.438257
  H      -4.345189     -6.771367      1.650838
  H      -3.919958     -8.262961      2.525189
  H      -1.986697     -4.427258      0.793823
  H      -3.582171     -5.181152      0.874755
  H      -1.122252     -5.774107      2.614991
  H      -1.905857     -6.916066      1.482246
  C      -3.130698     -2.555801      1.992151
  C      -4.247962     -2.404462      0.925004
  C      -4.820052     -1.034887      0.662709
  S      -5.343987     -0.584956     -0.824274
  C      -4.912588      0.031514      1.728729
  O      -4.182790      0.086048      2.711884
  C      -1.751624     -2.103415      1.513531
  C      -1.578188     -1.223506      0.439110
  C      -0.301037     -0.779756      0.081168
  C       0.829494     -1.208353      0.775935
  C       0.639614     -2.096738      1.828167
  F       1.723720     -2.546312      2.516591
  C      -0.614823     -2.550788      2.206274
  C      -6.777909     -4.984715      4.037844
  C      -7.110043     -4.000415      2.887567
  C      -6.758406     -2.570649      3.195559
  S      -7.508306     -1.303393      2.388233
  C      -5.764647     -2.247532      4.140018
  O      -4.849775     -3.063751      4.562330
  C      -7.870143     -6.016480      4.258680
  C      -8.173727     -6.413283      5.566847
  C      -9.174500     -7.356729      5.809073
  C      -9.887900     -7.924127      4.752340
  C      -9.576580     -7.513798      3.460326
  F     -10.260062     -8.048233      2.418147
  C      -8.590093     -6.572908      3.191005
  C      -1.358089     -4.718710      6.532824
  C      -2.370242     -5.103375      7.632030
  C      -3.745134     -4.717230      7.163753
  S      -4.675021     -5.851501      6.322951
  C      -4.306208     -3.429428      7.582367
  O      -5.430311     -3.009976      7.325068
  C       0.095328     -5.072865      6.808759
  C       1.087539     -4.587283      5.943944
  C       2.431857     -4.882721      6.167419
  C       2.816433     -5.661495      7.262030
  C       1.820698     -6.126819      8.111539
  F       2.167574     -6.880009      9.183089
  C       0.471163     -5.851664      7.908050
  H      -3.438979     -1.870188      2.785840
  H      -5.101018     -2.995174      1.301179
  H      -3.963732     -2.859056     -0.034090
  H      -5.615453      0.848915      1.464321
  H      -2.435137     -0.871555     -0.132936
  H      -0.185323     -0.089599     -0.755543
  H       1.832382     -0.875813      0.508874
  H      -0.701300     -3.287027      3.005564
  H      -6.712194     -4.412214      4.972694
  H      -6.616365     -4.326265      1.956145
  H      -8.187766     -4.031359      2.673599
  H      -5.715477     -1.223523      4.529793
  H      -7.627194     -5.967712      6.399431
  H      -9.409554     -7.648379      6.833464
  H     -10.676072     -8.659124      4.915483
  H      -8.406295     -6.285422      2.154582
  H      -1.386031     -3.626739      6.511802
  H      -2.338043     -6.183745      7.831145
  H      -2.110688     -4.567568      8.558864
  H      -3.597224     -2.816425      8.197428
  H       0.811449     -3.977413      5.080442
  H       3.196365     -4.501180      5.489177
  H       3.860737     -5.901103      7.461910
  H      -0.257257     -6.248082      8.614700
  N      -2.420228     -2.586875      4.929592
  H      -2.606338     -1.896829      4.199176
  H      -1.402366     -2.638998      5.013786
  H      -2.798329     -2.183437      5.791106
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.355393547136
  N      -3.099190     -3.938308      2.519951
  C      -2.725979     -4.896905      1.483915
  C      -2.088548     -6.081217      2.162555
  N      -3.007353     -6.502452      3.257647
  C      -4.173889     -7.207382      2.651682
  C      -5.383804     -6.981075      3.509935
  N      -5.435737     -5.570425      3.821502
  Mo     -3.590833     -4.578014      4.380642
  N      -1.857999     -5.253622      5.230865
  C      -1.326078     -6.597515      4.987374
  C      -2.332550     -7.406770      4.216712
  H      -1.101292     -7.109195      5.937041
  H      -0.362542     -6.531243      4.450213
  H      -3.104299     -7.803490      4.886973
  H      -1.865754     -8.243648      3.672262
  H      -6.291322     -7.318847      2.990610
  H      -5.335672     -7.573662      4.447044
  H      -4.358138     -6.786159      1.657788
  H      -3.929682     -8.273844      2.535644
  H      -2.003943     -4.442844      0.785822
  H      -3.599770     -5.195879      0.875913
  H      -1.129970     -5.787617      2.604975
  H      -1.921061     -6.928985      1.478586
  C      -3.136840     -2.567765      1.988818
  C      -4.227106     -2.428391      0.895702
  C      -4.796000     -1.057788      0.616053
  S      -5.286622     -0.615302     -0.885304
  C      -4.904705      0.017994      1.670671
  O      -4.194399      0.078826      2.668290
  C      -1.750461     -2.091133      1.547960
  C      -1.575441     -1.160827      0.516125
  C      -0.300571     -0.692474      0.184878
  C       0.829431     -1.141169      0.867986
  C       0.638703     -2.071882      1.881781
  F       1.720158     -2.545563      2.559279
  C      -0.614350     -2.553472      2.231465
  C      -6.781045     -4.989614      4.044661
  C      -7.110145     -4.019915      2.881895
  C      -6.734901     -2.592149      3.161248
  S      -7.465123     -1.332304      2.322678
  C      -5.748453     -2.256637      4.109550
  O      -4.846286     -3.068025      4.572537
  C      -7.875714     -6.015656      4.278324
  C      -8.176145     -6.400684      5.590914
  C      -9.180593     -7.337438      5.844130
  C      -9.901132     -7.908928      4.794795
  C      -9.593476     -7.509784      3.498380
  F     -10.284872     -8.047940      2.463473
  C      -8.603289     -6.576257      3.218043
  C      -1.348390     -4.711642      6.516399
  C      -2.361805     -5.081455      7.613860
  C      -3.743463     -4.713900      7.136961
  S      -4.661641     -5.879224      6.320525
  C      -4.337727     -3.443162      7.564173
  O      -5.478965     -3.061855      7.322932
  C       0.100902     -5.073111      6.789079
  C       1.092816     -4.607080      5.912268
  C       2.435903     -4.910143      6.132554
  C       2.820008     -5.678251      7.234872
  C       1.825288     -6.123210      8.095231
  F       2.171877     -6.865527      9.174343
  C       0.476965     -5.840129      7.896123
  H      -3.472572     -1.886853      2.776372
  H      -5.084441     -3.024610      1.248369
  H      -3.908470     -2.875279     -0.056224
  H      -5.597502      0.836896      1.385368
  H      -2.429197     -0.792131     -0.048957
  H      -0.185690      0.031347     -0.622692
  H       1.831786     -0.791659      0.621203
  H      -0.698845     -3.317222      3.006318
  H      -6.712400     -4.403821      4.971260
  H      -6.631190     -4.368574      1.950824
  H      -8.191276     -4.033778      2.681851
  H      -5.694174     -1.224852      4.477390
  H      -7.624692     -5.951167      6.417790
  H      -9.412964     -7.620254      6.871626
  H     -10.692443     -8.638464      4.967127
  H      -8.422595     -6.296875      2.178853
  H      -1.366812     -3.621054      6.480822
  H      -2.330162     -6.157590      7.833953
  H      -2.109777     -4.533176      8.536210
  H      -3.638925     -2.805069      8.164569
  H       0.814494     -4.002653      5.044880
  H       3.198332     -4.543086      5.445394
  H       3.863267     -5.924455      7.431691
  H      -0.251110     -6.221776      8.611837
  N      -2.410884     -2.590359      4.905755
  H      -2.621302     -1.903854      4.175974
  H      -1.392071     -2.642217      4.962509
  H      -2.763569     -2.185571      5.777232
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.356082117140
  N      -3.116242     -3.936200      2.515373
  C      -2.741251     -4.892692      1.477326
  C      -2.097101     -6.075292      2.152384
  N      -3.009058     -6.499614      3.251869
  C      -4.176328     -7.208246      2.650897
  C      -5.384605     -6.987007      3.513381
  N      -5.440386     -5.577347      3.828664
  Mo     -3.592578     -4.575691      4.379233
  N      -1.851611     -5.244528      5.216481
  C      -1.319114     -6.588254      4.974328
  C      -2.326540     -7.401112      4.208526
  H      -1.089838     -7.097061      5.924431
  H      -0.357628     -6.521952      4.433458
  H      -3.093883     -7.800006      4.882476
  H      -1.859238     -8.236962      3.662864
  H      -6.292850     -7.326014      2.996056
  H      -5.332855     -7.581383      4.449005
  H      -4.365912     -6.787774      1.657661
  H      -3.928946     -8.273858      2.533647
  H      -2.022798     -4.435001      0.777940
  H      -3.615315     -5.194268      0.871139
  H      -1.136827     -5.779867      2.589858
  H      -1.930652     -6.922209      1.467088
  C      -3.149003     -2.566154      1.986385
  C      -4.222606     -2.420314      0.876590
  C      -4.792708     -1.048071      0.603003
  S      -5.290180     -0.603300     -0.896233
  C      -4.888184      0.028452      1.658288
  O      -4.162271      0.089650      2.645451
  C      -1.755115     -2.090944      1.569857
  C      -1.563457     -1.107681      0.591568
  C      -0.280641     -0.642600      0.288563
  C       0.841215     -1.148167      0.945870
  C       0.633811     -2.132223      1.904158
  F       1.706172     -2.662842      2.554250
  C      -0.627746     -2.611440      2.225733
  C      -6.786396     -4.999657      4.048989
  C      -7.118656     -4.045601      2.874882
  C      -6.729988     -2.616920      3.128655
  S      -7.446022     -1.369083      2.257929
  C      -5.750529     -2.267415      4.078220
  O      -4.856891     -3.070968      4.573577
  C      -7.877106     -6.026911      4.295924
  C      -8.170548     -6.402231      5.612961
  C      -9.171758     -7.339204      5.878019
  C      -9.895878     -7.920440      4.836448
  C      -9.595234     -7.530718      3.535535
  F     -10.290541     -8.078128      2.508165
  C      -8.608309     -6.597287      3.243402
  C      -1.338359     -4.694335      6.498377
  C      -2.359904     -5.043215      7.593468
  C      -3.741844     -4.689411      7.100096
  S      -4.653068     -5.882203      6.313841
  C      -4.353084     -3.421480      7.514115
  O      -5.501530     -3.062165      7.276051
  C       0.106537     -5.066520      6.778226
  C       1.103824     -4.614565      5.899930
  C       2.443445     -4.929901      6.122653
  C       2.819092     -5.695729      7.229672
  C       1.819353     -6.125704      8.091996
  F       2.157968     -6.865119      9.175757
  C       0.473858     -5.830761      7.890087
  H      -3.496805     -1.886151      2.769746
  H      -5.082585     -3.024795      1.208724
  H      -3.885699     -2.852725     -0.075768
  H      -5.578960      0.850647      1.378514
  H      -2.410164     -0.693995      0.047190
  H      -0.152358      0.123810     -0.476648
  H       1.849582     -0.802148      0.719419
  H      -0.727671     -3.417595      2.954982
  H      -6.717497     -4.402734      4.968242
  H      -6.653906     -4.410724      1.943073
  H      -8.202482     -4.053205      2.688209
  H      -5.696625     -1.228261      4.425288
  H      -7.616600     -5.944721      6.433850
  H      -9.398857     -7.614436      6.908771
  H     -10.684842     -8.650299      5.018110
  H      -8.433372     -6.325063      2.201292
  H      -1.342821     -3.603933      6.450363
  H      -2.329550     -6.115118      7.833914
  H      -2.116744     -4.479796      8.509053
  H      -3.660046     -2.763869      8.100041
  H       0.831736     -4.011290      5.029973
  H       3.209993     -4.574521      5.433625
  H       3.859757     -5.951309      7.428452
  H      -0.258545     -6.201428      8.607150
  N      -2.419107     -2.582737      4.888006
  H      -2.650623     -1.891676      4.169056
  H      -1.399035     -2.632891      4.918234
  H      -2.750532     -2.185613      5.771204
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.356723675511
  N      -3.131609     -3.933905      2.509485
  C      -2.754329     -4.888840      1.470343
  C      -2.107187     -6.071288      2.141985
  N      -3.013188     -6.496893      3.245389
  C      -4.182668     -7.206303      2.649590
  C      -5.388747     -6.987827      3.516247
  N      -5.445805     -5.579238      3.836381
  Mo     -3.593817     -4.570597      4.377971
  N      -1.844102     -5.234674      5.199784
  C      -1.314281     -6.579716      4.959888
  C      -2.323786     -7.395679      4.199836
  H      -1.081659     -7.085759      5.910691
  H      -0.354404     -6.515452      4.415715
  H      -3.086496     -7.796585      4.877678
  H      -1.856055     -8.230905      3.653349
  H      -6.298462     -7.325759      3.000809
  H      -5.334399     -7.584873      4.449812
  H      -4.376243     -6.786224      1.656862
  H      -3.934907     -8.271705      2.530941
  H      -2.038024     -4.429023      0.770394
  H      -3.628368     -5.191899      0.864597
  H      -1.144692     -5.776839      2.575379
  H      -1.942969     -6.917256      1.455039
  C      -3.156336     -2.563717      1.982156
  C      -4.207011     -2.418434      0.848868
  C      -4.788422     -1.049840      0.577684
  S      -5.275577     -0.603080     -0.925178
  C      -4.906147      0.017954      1.638914
  O      -4.194982      0.076766      2.637297
  C      -1.754787     -2.087567      1.596374
  C      -1.544817     -1.064065      0.663980
  C      -0.254879     -0.602373      0.389435
  C       0.857430     -1.152617      1.028004
  C       0.632135     -2.177330      1.937769
  F       1.693470     -2.751412      2.569234
  C      -0.637704     -2.653375      2.231792
  C      -6.791773     -5.002824      4.052979
  C      -7.126782     -4.063628      2.867612
  C      -6.723090     -2.634512      3.097171
  S      -7.427668     -1.396048      2.201313
  C      -5.749794     -2.274130      4.047187
  O      -4.868861     -3.071115      4.577865
  C      -7.878401     -6.031327      4.313173
  C      -8.161792     -6.399055      5.634563
  C      -9.158519     -7.337152      5.912063
  C      -9.887732     -7.927267      4.878859
  C      -9.596762     -7.545169      3.573534
  F     -10.296766     -8.101579      2.554180
  C      -8.614410     -6.610729      3.269053
  C      -1.325290     -4.676645      6.477453
  C      -2.354240     -5.003893      7.570317
  C      -3.737648     -4.666187      7.062215
  S      -4.640599     -5.886188      6.303743
  C      -4.374633     -3.412929      7.483839
  O      -5.534780     -3.083663      7.263341
  C       0.115287     -5.061465      6.763471
  C       1.118307     -4.622286      5.884771
  C       2.454153     -4.951092      6.109896
  C       2.820466     -5.716974      7.220298
  C       1.815449     -6.133015      8.083394
  F       2.145436     -6.871861      9.170522
  C       0.473141     -5.824917      7.878917
  H      -3.524090     -1.886590      2.759101
  H      -5.067210     -3.036942      1.154221
  H      -3.841852     -2.833374     -0.100686
  H      -5.595657      0.839240      1.353500
  H      -2.383372     -0.613819      0.135434
  H      -0.112879      0.197699     -0.338128
  H       1.871424     -0.809687      0.823055
  H      -0.752113     -3.486667      2.927121
  H      -6.722521     -4.395424      4.965037
  H      -6.676791     -4.446029      1.935784
  H      -8.212982     -4.063848      2.694391
  H      -5.694671     -1.228394      4.373897
  H      -7.603710     -5.934630      6.448941
  H      -9.377988     -7.606517      6.946027
  H     -10.673197     -8.658401      5.070404
  H      -8.446849     -6.344668      2.224129
  H      -1.313037     -3.586297      6.416744
  H      -2.323517     -6.070871      7.832856
  H      -2.120597     -4.424714      8.478418
  H      -3.689525     -2.736034      8.057273
  H       0.851906     -4.019190      5.013406
  H       3.225353     -4.606307      5.420065
  H       3.858293     -5.982737      7.420818
  H      -0.263713     -6.185250      8.596506
  N      -2.428835     -2.573175      4.870989
  H      -2.679785     -1.880892      4.160788
  H      -1.407921     -2.621965      4.876555
  H      -2.741236     -2.182759      5.763740
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.357367287254
  N      -3.149748     -3.934703      2.504849
  C      -2.771398     -4.888557      1.464761
  C      -2.121330     -6.070966      2.132586
  N      -3.019059     -6.497579      3.241277
  C      -4.191352     -7.206719      2.651551
  C      -5.395289     -6.991039      3.521947
  N      -5.453701     -5.583488      3.846680
  Mo     -3.594114     -4.568624      4.379916
  N      -1.834986     -5.226659      5.184517
  C      -1.309784     -6.574167      4.946987
  C      -2.321309     -7.393356      4.192880
  H      -1.073694     -7.077488      5.898301
  H      -0.351495     -6.512038      4.399600
  H      -3.078813     -7.797121      4.874560
  H      -1.851960     -8.227326      3.645596
  H      -6.305750     -7.327473      3.006870
  H      -5.339418     -7.591959      4.452589
  H      -4.388036     -6.787031      1.659126
  H      -3.944094     -8.272149      2.531392
  H      -2.057176     -4.427901      0.763795
  H      -3.645753     -5.193121      0.859593
  H      -1.155868     -5.777145      2.560045
  H      -1.959924     -6.915711      1.443593
  C      -3.163961     -2.562297      1.982851
  C      -4.190902     -2.412624      0.825944
  C      -4.777881     -1.045647      0.554754
  S      -5.260948     -0.602300     -0.950923
  C      -4.906875      0.019425      1.617191
  O      -4.204496      0.084009      2.621788
  C      -1.756994     -2.083273      1.625222
  C      -1.533641     -1.030394      0.728519
  C      -0.239285     -0.570664      0.475519
  C       0.866588     -1.151831      1.098863
  C       0.628398     -2.205241      1.970847
  F       1.680548     -2.809078      2.589674
  C      -0.647427     -2.680056      2.243681
  C      -6.798077     -5.005121      4.056904
  C      -7.130990     -4.081059      2.858412
  C      -6.711466     -2.652066      3.063637
  S      -7.404804     -1.424554      2.141109
  C      -5.746050     -2.282144      4.015679
  O      -4.883501     -3.073928      4.585545
  C      -7.882995     -6.033413      4.327754
  C      -8.157848     -6.393834      5.652901
  C      -9.150204     -7.333126      5.941420
  C      -9.883286     -7.931630      4.915544
  C      -9.600944     -7.556226      3.606505
  F     -10.304537     -8.121049      2.594177
  C      -8.623041     -6.620555      3.291080
  C      -1.309633     -4.661407      6.458243
  C      -2.345693     -4.967266      7.547257
  C      -3.730276     -4.648635      7.021029
  S      -4.623182     -5.899497      6.294310
  C      -4.395957     -3.414506      7.455275
  O      -5.567540     -3.117536      7.255635
  C       0.127404     -5.057106      6.750189
  C       1.135605     -4.626407      5.872724
  C       2.468290     -4.966351      6.100435
  C       2.825952     -5.733572      7.212884
  C       1.816258     -6.139329      8.075267
  F       2.139394     -6.877878      9.165058
  C       0.476649     -5.821196      7.867818
  H      -3.554729     -1.891200      2.753501
  H      -5.056694     -3.037941      1.103699
  H      -3.801476     -2.814387     -0.119189
  H      -5.594492      0.839576      1.323494
  H      -2.366302     -0.553836      0.212831
  H      -0.088572      0.253926     -0.222477
  H       1.884285     -0.810120      0.911272
  H      -0.768450     -3.529925      2.916147
  H      -6.730020     -4.387389      4.961807
  H      -6.692904     -4.485185      1.930246
  H      -8.218597     -4.072941      2.694660
  H      -5.686328     -1.229211      4.317689
  H      -7.596425     -5.923206      6.461558
  H      -9.362982     -7.597164      6.978126
  H     -10.665262     -8.664104      5.115935
  H      -8.461775     -6.360156      2.243797
  H      -1.279838     -3.570968      6.385192
  H      -2.313564     -6.028294      7.833927
  H      -2.125136     -4.370735      8.447173
  H      -3.721025     -2.717921      8.017555
  H       0.874118     -4.021722      5.001502
  H       3.243135     -4.628885      5.410514
  H       3.861287     -6.007494      7.415386
  H      -0.264240     -6.174067      8.584767
  N      -2.439377     -2.571027      4.860465
  H      -2.709145     -1.877930      4.159807
  H      -1.418079     -2.617360      4.841225
  H      -2.734213     -2.188872      5.762262
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.357953821218
  N      -3.165660     -3.937531      2.500704
  C      -2.788043     -4.889452      1.458693
  C      -2.134269     -6.071773      2.122369
  N      -3.023786     -6.499589      3.236258
  C      -4.198731     -7.208622      2.652572
  C      -5.401134     -6.994598      3.526042
  N      -5.459976     -5.587709      3.855169
  Mo     -3.593488     -4.568728      4.381982
  N      -1.824925     -5.220082      5.167863
  C      -1.303166     -6.569450      4.932523
  C      -2.316687     -7.391933      4.183596
  H      -1.064716     -7.071175      5.884093
  H      -0.345967     -6.508728      4.382929
  H      -3.067736     -7.800638      4.869107
  H      -1.845761     -8.223283      3.633587
  H      -6.312686     -7.329824      3.012131
  H      -5.343053     -7.598702      4.454135
  H      -4.398083     -6.789109      1.660627
  H      -3.952208     -8.274162      2.531097
  H      -2.076387     -4.426756      0.756592
  H      -3.663171     -5.194450      0.854763
  H      -1.166166     -5.778355      2.544109
  H      -1.975788     -6.915561      1.431521
  C      -3.169223     -2.562757      1.982521
  C      -4.169495     -2.413330      0.802053
  C      -4.769931     -1.052053      0.532602
  S      -5.244172     -0.611931     -0.976784
  C      -4.912693      0.009751      1.596048
  O      -4.217183      0.081038      2.605099
  C      -1.757511     -2.078826      1.652188
  C      -1.524623     -1.000283      0.788202
  C      -0.227385     -0.539465      0.554723
  C       0.873485     -1.143390      1.165573
  C       0.626205     -2.219594      2.006174
  F       1.672325     -2.844996      2.613897
  C      -0.653471     -2.696545      2.258958
  C      -6.802833     -5.006057      4.058858
  C      -7.131594     -4.094555      2.849025
  C      -6.696847     -2.666295      3.032913
  S      -7.374399     -1.448435      2.083311
  C      -5.738589     -2.289270      3.986969
  O      -4.897596     -3.078602      4.592373
  C      -7.887329     -6.031857      4.341587
  C      -8.151132     -6.384982      5.670901
  C      -9.140433     -7.323054      5.972653
  C      -9.881554     -7.927506      4.955930
  C      -9.610305     -7.558917      3.642787
  F     -10.321903     -8.129251      2.639159
  C      -8.635498     -6.624372      3.314106
  C      -1.295580     -4.647705      6.437475
  C      -2.339162     -4.933358      7.521822
  C      -3.724884     -4.634165      6.979095
  S      -4.606566     -5.913148      6.280752
  C      -4.420135     -3.423480      7.434666
  O      -5.602971     -3.160516      7.261248
  C       0.137197     -5.054675      6.735887
  C       1.151147     -4.626570      5.864122
  C       2.480843     -4.974361      6.096417
  C       2.829236     -5.746836      7.208135
  C       1.813762     -6.149620      8.065157
  F       2.128765     -6.892259      9.154632
  C       0.476696     -5.823777      7.852963
  H      -3.582988     -1.896725      2.745743
  H      -5.035252     -3.053007      1.047327
  H      -3.751124     -2.798655     -0.137359
  H      -5.604524      0.824724      1.297387
  H      -2.352700     -0.504102      0.283747
  H      -0.070461      0.304929     -0.117696
  H       1.893469     -0.800780      0.992968
  H      -0.778979     -3.560818      2.911591
  H      -6.734726     -4.378835      4.957128
  H      -6.703725     -4.517160      1.924153
  H      -8.220272     -4.078952      2.692575
  H      -5.671013     -1.230043      4.265199
  H      -7.583287     -5.909749      6.472319
  H      -9.344657     -7.581495      7.012438
  H     -10.661374     -8.659269      5.166790
  H      -8.483293     -6.369329      2.264243
  H      -1.248127     -3.558529      6.351529
  H      -2.304522     -5.987990      7.831131
  H      -2.132064     -4.319737      8.413330
  H      -3.755129     -2.707704      7.985200
  H       0.895641     -4.017141      4.994482
  H       3.260117     -4.637953      5.411046
  H       3.862269     -6.026396      7.414452
  H      -0.269034     -6.173722      8.566280
  N      -2.452473     -2.572519      4.851984
  H      -2.740419     -1.877355      4.160751
  H      -1.431829     -2.615582      4.808665
  H      -2.730797     -2.200116      5.762542
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.358437143717
  N      -3.184245     -3.934149      2.499022
  C      -2.807503     -4.882898      1.453844
  C      -2.149146     -6.065528      2.111822
  N      -3.029698     -6.496843      3.230792
  C      -4.206928     -7.206439      2.652818
  C      -5.407672     -6.996232      3.529621
  N      -5.468177     -5.590497      3.864483
  Mo     -3.593855     -4.565509      4.387026
  N      -1.813783     -5.209639      5.150741
  C      -1.295205     -6.560521      4.915410
  C      -2.311293     -7.385967      4.171464
  H      -1.053906     -7.062052      5.866300
  H      -0.339537     -6.500196      4.363066
  H      -3.054202     -7.801878      4.861228
  H      -1.838858     -8.213177      3.616348
  H      -6.320397     -7.330871      3.017146
  H      -5.345871     -7.604521      4.454399
  H      -4.409741     -6.786087      1.661930
  H      -3.959996     -8.271672      2.528843
  H      -2.098299     -4.416948      0.751365
  H      -3.683127     -5.187457      0.850477
  H      -1.178583     -5.772244      2.527787
  H      -1.993326     -6.907686      1.418256
  C      -3.174395     -2.556317      1.985425
  C      -4.146974     -2.401088      0.782213
  C      -4.753859     -1.043074      0.510680
  S      -5.216365     -0.608337     -1.003727
  C      -4.910582      0.018950      1.571972
  O      -4.222353      0.099474      2.585401
  C      -1.756631     -2.075228      1.678231
  C      -1.511712     -0.981266      0.836591
  C      -0.210020     -0.527867      0.614638
  C       0.884366     -1.153710      1.215041
  C       0.625389     -2.243215      2.034670
  F       1.664628     -2.889356      2.632579
  C      -0.659466     -2.712927      2.275888
  C      -6.810514     -5.009506      4.063207
  C      -7.138532     -4.107680      2.846045
  C      -6.694048     -2.679908      3.013715
  S      -7.363341     -1.471061      2.044207
  C      -5.740733     -2.295986      3.968156
  O      -4.920286     -3.083073      4.604869
  C      -7.890807     -6.036702      4.355961
  C      -8.140433     -6.386946      5.688849
  C      -9.123144     -7.327619      6.002844
  C      -9.871840     -7.937646      4.994831
  C      -9.614503     -7.571827      3.678275
  F     -10.333779     -8.147134      2.682952
  C      -8.646151     -6.634717      3.337220
  C      -1.280012     -4.632021      6.416809
  C      -2.333590     -4.893898      7.495353
  C      -3.718776     -4.616981      6.931406
  S      -4.584800     -5.927716      6.264671
  C      -4.444492     -3.428765      7.403277
  O      -5.637127     -3.202217      7.255115
  C       0.147086     -5.053317      6.724539
  C       1.169204     -4.628308      5.861454
  C       2.494936     -4.985955      6.100730
  C       2.830569     -5.765350      7.211418
  C       1.806833     -6.165002      8.060298
  F       2.110129     -6.913524      9.148975
  C       0.473324     -5.829105      7.840989
  H      -3.605854     -1.893377      2.741392
  H      -5.014443     -3.050938      0.992866
  H      -3.701388     -2.773751     -0.149759
  H      -5.605738      0.828221      1.265119
  H      -2.334400     -0.467084      0.341910
  H      -0.044551      0.328499     -0.040353
  H       1.907676     -0.817067      1.050635
  H      -0.791378     -3.585771      2.915698
  H      -6.743577     -4.375334      4.956623
  H      -6.719271     -4.543027      1.923023
  H      -8.228336     -4.089062      2.696972
  H      -5.665265     -1.231199      4.223435
  H      -7.566679     -5.907121      6.483338
  H      -9.316692     -7.583647      7.045263
  H     -10.646972     -8.671550      5.215276
  H      -8.505278     -6.382285      2.285182
  H      -1.211011     -3.545196      6.317498
  H      -2.297086     -5.940506      7.830606
  H      -2.142175     -4.259674      8.375823
  H      -3.791571     -2.692211      7.941543
  H       0.923239     -4.012951      4.993086
  H       3.280600     -4.650499      5.422221
  H       3.860419     -6.052027      7.423831
  H      -0.279220     -6.175667      8.548783
  N      -2.473539     -2.573347      4.850516
  H      -2.776834     -1.873463      4.170478
  H      -1.453868     -2.610856      4.785894
  H      -2.738856     -2.214389      5.769750
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.358700944722
  N      -3.199842     -3.938543      2.497874
  C      -2.823719     -4.885707      1.450794
  C      -2.157411     -6.065331      2.106114
  N      -3.030099     -6.498452      3.230727
  C      -4.208000     -7.212498      2.657737
  C      -5.409459     -7.003905      3.534720
  N      -5.471512     -5.598279      3.871857
  Mo     -3.592823     -4.568700      4.391259
  N      -1.804289     -5.203120      5.137833
  C      -1.284130     -6.553900      4.905259
  C      -2.301308     -7.383874      4.165838
  H      -1.040605     -7.051966      5.857405
  H      -0.329942     -6.494236      4.350481
  H      -3.036677     -7.805726      4.859955
  H      -1.828502     -8.207369      3.605599
  H      -6.322157     -7.338965      3.022263
  H      -5.347093     -7.613057      4.458714
  H      -4.414012     -6.794225      1.666655
  H      -3.958344     -8.277180      2.535000
  H      -2.117835     -4.416458      0.746630
  H      -3.699872     -5.192186      0.849953
  H      -1.185161     -5.770061      2.516042
  H      -2.004001     -6.908349      1.412802
  C      -3.183023     -2.559921      1.984844
  C      -4.134924     -2.405948      0.766547
  C      -4.753201     -1.052566      0.495899
  S      -5.219353     -0.625626     -1.019402
  C      -4.905395      0.017932      1.549969
  O      -4.193536      0.116938      2.545652
  C      -1.760336     -2.075905      1.698017
  C      -1.512019     -0.954376      0.894653
  C      -0.209034     -0.495761      0.690283
  C       0.882769     -1.142063      1.273279
  C       0.620271     -2.256131      2.058338
  F       1.657895     -2.921180      2.639537
  C      -0.665471     -2.732010      2.280187
  C      -6.813344     -5.013557      4.062260
  C      -7.131900     -4.123513      2.834432
  C      -6.670471     -2.698525      2.978941
  S      -7.310229     -1.502753      1.972513
  C      -5.727794     -2.303736      3.939690
  O      -4.932380     -3.090143      4.607588
  C      -7.896159     -6.034112      4.364733
  C      -8.141425     -6.375149      5.700979
  C      -9.126949     -7.309286      6.025087
  C      -9.883349     -7.921470      5.024181
  C      -9.630661     -7.564352      3.704370
  F     -10.357956     -8.141262      2.715878
  C      -8.659278     -6.634142      3.353014
  C      -1.269560     -4.617866      6.399025
  C      -2.326453     -4.867640      7.476503
  C      -3.715598     -4.610945      6.906259
  S      -4.566218     -5.944028      6.258979
  C      -4.471122     -3.454024      7.415048
  O      -5.673997     -3.269254      7.302928
  C       0.153734     -5.046681      6.711057
  C       1.179452     -4.624464      5.851726
  C       2.503017     -4.987933      6.092706
  C       2.833210     -5.771035      7.202256
  C       1.805769     -6.168331      8.048119
  F       2.103093     -6.920483      9.135535
  C       0.474160     -5.826151      7.826823
  H      -3.624754     -1.896040      2.734183
  H      -4.996103     -3.071344      0.950673
  H      -3.665782     -2.763503     -0.160178
  H      -5.614857      0.816170      1.248131
  H      -2.332956     -0.423050      0.416168
  H      -0.040308      0.380722      0.063500
  H       1.906721     -0.801420      1.121340
  H      -0.801806     -3.624186      2.893235
  H      -6.746349     -4.369133      4.948565
  H      -6.720522     -4.574736      1.915430
  H      -8.222254     -4.094755      2.688005
  H      -5.641520     -1.234227      4.171911
  H      -7.562024     -5.892696      6.489672
  H      -9.317199     -7.558115      7.069873
  H     -10.661137     -8.650189      5.252405
  H      -8.523272     -6.387978      2.298788
  H      -1.190611     -3.533258      6.287272
  H      -2.284953     -5.908768      7.827261
  H      -2.143651     -4.220402      8.349487
  H      -3.829031     -2.699679      7.941927
  H       0.939641     -4.005282      4.983889
  H       3.290953     -4.653365      5.416803
  H       3.861302     -6.062326      7.416880
  H      -0.281415     -6.170424      8.532637
  N      -2.480923     -2.576295      4.837863
  H      -2.805416     -1.873212      4.170206
  H      -1.463379     -2.608744      4.744541
  H      -2.722032     -2.224444      5.766197
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.358841933798
  N      -3.215325     -3.930013      2.494799
  C      -2.842625     -4.874851      1.443999
  C      -2.169544     -6.053928      2.092603
  N      -3.032906     -6.490652      3.222805
  C      -4.212537     -7.206596      2.654731
  C      -5.412350     -7.001573      3.535022
  N      -5.475604     -5.597268      3.878487
  Mo     -3.591263     -4.562151      4.394910
  N      -1.790240     -5.190731      5.119064
  C      -1.274353     -6.543659      4.888074
  C      -2.292901     -7.374863      4.149404
  H      -1.033559     -7.041290      5.841072
  H      -0.319466     -6.486673      4.334394
  H      -3.020394     -7.805675      4.846088
  H      -1.818785     -8.192752      3.581987
  H      -6.326248     -7.335495      3.023895
  H      -5.346848     -7.614682      4.455906
  H      -4.422634     -6.788399      1.664437
  H      -3.961426     -8.270766      2.530666
  H      -2.140856     -4.402792      0.737539
  H      -3.720666     -5.181558      0.846305
  H      -1.194265     -5.758631      2.494924
  H      -2.020712     -6.896036      1.397084
  C      -3.184091     -2.550492      1.982912
  C      -4.117414     -2.393738      0.751271
  C      -4.750178     -1.045575      0.490478
  S      -5.203092     -0.604655     -1.025196
  C      -4.927995      0.008411      1.556424
  O      -4.229948      0.099257      2.562520
  C      -1.755791     -2.073547      1.709316
  C      -1.499134     -0.948829      0.912784
  C      -0.193053     -0.498166      0.711116
  C       0.893675     -1.155588      1.290524
  C       0.623017     -2.271816      2.069654
  F       1.656107     -2.945388      2.648175
  C      -0.665892     -2.739948      2.289145
  C      -6.817961     -5.015959      4.069934
  C      -7.143041     -4.127527      2.842741
  C      -6.676230     -2.703370      2.977626
  S      -7.322119     -1.511336      1.969356
  C      -5.729450     -2.304121      3.932338
  O      -4.952566     -3.091326      4.622056
  C      -7.894748     -6.040751      4.377826
  C      -8.119587     -6.393308      5.714887
  C      -9.097584     -7.332849      6.045647
  C      -9.866798     -7.939036      5.050676
  C      -9.633981     -7.570775      3.730361
  F     -10.373926     -8.141740      2.747740
  C      -8.670002     -6.635258      3.372271
  C      -1.251888     -4.599669      6.377522
  C      -2.319684     -4.817221      7.452225
  C      -3.706772     -4.590191      6.859010
  S      -4.531639     -5.958044      6.243487
  C      -4.493434     -3.449697      7.365657
  O      -5.702141     -3.304985      7.269517
  C       0.162281     -5.046557      6.707644
  C       1.204683     -4.640837      5.860318
  C       2.520386     -5.022566      6.119048
  C       2.825555     -5.806979      7.234535
  C       1.782184     -6.187533      8.068233
  F       2.055406     -6.940244      9.161434
  C       0.458552     -5.827211      7.829512
  H      -3.632552     -1.883929      2.725892
  H      -4.971110     -3.074725      0.908993
  H      -3.626154     -2.731262     -0.171597
  H      -5.645480      0.800995      1.258667
  H      -2.316494     -0.408254      0.438901
  H      -0.017804      0.380862      0.089694
  H       1.919946     -0.821180      1.140252
  H      -0.808299     -3.632503      2.900472
  H      -6.750698     -4.370265      4.955196
  H      -6.742235     -4.581395      1.920452
  H      -8.234939     -4.096675      2.707683
  H      -5.633053     -1.231464      4.146656
  H      -7.529838     -5.915313      6.498769
  H      -9.272159     -7.590743      7.090983
  H     -10.639330     -8.671740      5.284006
  H      -8.549880     -6.380980      2.318016
  H      -1.149444     -3.518587      6.249791
  H      -2.275747     -5.845681      7.838193
  H      -2.150917     -4.140353      8.305183
  H      -3.868331     -2.670438      7.876594
  H       0.985885     -4.020686      4.987798
  H       3.321853     -4.700567      5.453154
  H       3.846630     -6.111703      7.463640
  H      -0.309832     -6.158227      8.527786
  N      -2.497074     -2.574330      4.829113
  H      -2.832657     -1.866208      4.172204
  H      -1.481155     -2.602446      4.716594
  H      -2.723533     -2.232228      5.764600
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.358916452530
  N      -3.215711     -3.925565      2.497777
  C      -2.844114     -4.872323      1.448063
  C      -2.173130     -6.051800      2.097768
  N      -3.037558     -6.487297      3.228225
  C      -4.216923     -7.203971      2.659870
  C      -5.416771     -6.997008      3.539420
  N      -5.479476     -5.592422      3.880622
  Mo     -3.595325     -4.557766      4.398017
  N      -1.794126     -5.187325      5.122113
  C      -1.277942     -6.540256      4.890364
  C      -2.297086     -7.372191      4.153422
  H      -1.036443     -7.037500      5.843348
  H      -0.323542     -6.483427      4.335849
  H      -3.023610     -7.803398      4.850849
  H      -1.823799     -8.189920      3.585124
  H      -6.330887     -7.331281      3.028745
  H      -5.351715     -7.608720      4.461295
  H      -4.426308     -6.787452      1.668781
  H      -3.965694     -8.268327      2.537885
  H      -2.141631     -4.401830      0.741269
  H      -3.722324     -5.178093      0.850228
  H      -1.197892     -5.757130      2.500514
  H      -2.025231     -6.895108      1.403583
  C      -3.181826     -2.547419      1.982202
  C      -4.115946     -2.389214      0.750911
  C      -4.742496     -1.039746      0.479312
  S      -5.192958     -0.609310     -1.040494
  C      -4.914125      0.028212      1.532763
  O      -4.212548      0.130059      2.535496
  C      -1.751406     -2.078072      1.706463
  C      -1.488604     -0.958989      0.904450
  C      -0.179557     -0.516616      0.701484
  C       0.903128     -1.177834      1.284172
  C       0.626253     -2.289375      2.068185
  F       1.656055     -2.967699      2.647640
  C      -0.665333     -2.748497      2.290233
  C      -6.823243     -5.014768      4.072870
  C      -7.153998     -4.122060      2.850747
  C      -6.692958     -2.697099      2.990185
  S      -7.344743     -1.503791      1.988401
  C      -5.741961     -2.297876      3.941533
  O      -4.958745     -3.086177      4.622773
  C      -7.896072     -6.045581      4.375090
  C      -8.118517     -6.408698      5.709784
  C      -9.092608     -7.354422      6.034483
  C      -9.859858     -7.956884      5.035706
  C      -9.628763     -7.579033      3.717802
  F     -10.366778     -8.146446      2.731661
  C      -8.668713     -6.637193      3.365794
  C      -1.254411     -4.598582      6.380776
  C      -2.317894     -4.817582      7.461131
  C      -3.707612     -4.588356      6.876448
  S      -4.535369     -5.950200      6.249540
  C      -4.492132     -3.451040      7.395269
  O      -5.701621     -3.307037      7.307644
  C       0.160725     -5.045082      6.706191
  C       1.200692     -4.623719      5.863687
  C       2.518469     -5.000778      6.117105
  C       2.828711     -5.797731      7.222257
  C       1.787596     -6.194500      8.051622
  F       2.065493     -6.959224      9.135356
  C       0.461948     -5.837914      7.818294
  H      -3.621962     -1.874645      2.724328
  H      -4.972664     -3.065302      0.912946
  H      -3.627403     -2.734438     -0.170658
  H      -5.629435      0.819364      1.226624
  H      -2.302701     -0.417675      0.425766
  H       0.001291      0.358001      0.075405
  H       1.931372     -0.850474      1.131849
  H      -0.814519     -3.636921      2.905476
  H      -6.758428     -4.372828      4.960890
  H      -6.753582     -4.569358      1.925073
  H      -8.246127     -4.094680      2.717605
  H      -5.646085     -1.225572      4.157494
  H      -7.530056     -5.933808      6.496529
  H      -9.265639     -7.620272      7.078088
  H     -10.629374     -8.694277      5.264231
  H      -8.549408     -6.376222      2.313114
  H      -1.153919     -3.517107      6.253996
  H      -2.272727     -5.846378      7.845693
  H      -2.142459     -4.140968      8.312853
  H      -3.863677     -2.674199      7.905350
  H       0.979388     -3.993559      4.999111
  H       3.317648     -4.664968      5.455116
  H       3.851553     -6.099543      7.447383
  H      -0.303779     -6.181281      8.513410
  N      -2.502596     -2.568003      4.835211
  H      -2.838657     -1.857998      4.180641
  H      -1.486391     -2.594065      4.723793
  H      -2.728903     -2.226663      5.771187
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.358950915302
  N      -3.215372     -3.932695      2.498893
  C      -2.845090     -4.881291      1.449662
  C      -2.172653     -6.060377      2.099665
  N      -3.036179     -6.493774      3.232048
  C      -4.215944     -7.212422      2.665104
  C      -5.416172     -7.002485      3.544245
  N      -5.476688     -5.597423      3.883105
  Mo     -3.593295     -4.566155      4.397676
  N      -1.794475     -5.195336      5.123991
  C      -1.277749     -6.548435      4.894929
  C      -2.296002     -7.380485      4.156613
  H      -1.038179     -7.043161      5.849665
  H      -0.322515     -6.493199      4.341720
  H      -3.023748     -7.810964      4.853273
  H      -1.823204     -8.198121      3.588092
  H      -6.330233     -7.335435      3.032429
  H      -5.354429     -7.612482      4.467470
  H      -4.425921     -6.799542      1.672702
  H      -3.964471     -8.277060      2.546899
  H      -2.144311     -4.411964      0.740458
  H      -3.724747     -5.188227      0.854790
  H      -1.196381     -5.766125      2.500161
  H      -2.027374     -6.905034      1.406683
  C      -3.186591     -2.556255      1.981868
  C      -4.123450     -2.399302      0.752541
  C      -4.747758     -1.048653      0.476637
  S      -5.205353     -0.625005     -1.043595
  C      -4.909150      0.030040      1.520633
  O      -4.195483      0.142672      2.514060
  C      -1.758552     -2.077954      1.707078
  C      -1.505064     -0.942938      0.925123
  C      -0.199702     -0.486785      0.729756
  C       0.888222     -1.149658      1.300793
  C       0.620306     -2.276697      2.065231
  F       1.655340     -2.958600      2.631343
  C      -0.667434     -2.750304      2.279621
  C      -6.818573     -5.014922      4.076326
  C      -7.146250     -4.122333      2.852715
  C      -6.675069     -2.700000      2.984915
  S      -7.306916     -1.509616      1.967624
  C      -5.727325     -2.299951      3.939618
  O      -4.947767     -3.091342      4.620590
  C      -7.895703     -6.042161      4.377192
  C      -8.122724     -6.405592      5.710994
  C      -9.101468     -7.347747      6.032404
  C      -9.868526     -7.946396      5.031347
  C      -9.632647     -7.568620      3.714224
  F     -10.370301     -8.132835      2.726043
  C      -8.668078     -6.630325      3.365607
  C      -1.254755     -4.603225      6.381781
  C      -2.316502     -4.818009      7.465146
  C      -3.707569     -4.593187      6.882403
  S      -4.533847     -5.956606      6.258611
  C      -4.489152     -3.442703      7.375441
  O      -5.697500     -3.295212      7.274555
  C       0.160480     -5.046952      6.707049
  C       1.199614     -4.627447      5.862076
  C       2.517835     -5.004153      6.114027
  C       2.830116     -5.799227      7.219944
  C       1.790301     -6.193807      8.051660
  F       2.070017     -6.956545      9.136511
  C       0.464390     -5.837863      7.819801
  H      -3.623002     -1.881569      2.724701
  H      -4.980542     -3.073348      0.920612
  H      -3.637097     -2.745250     -0.169860
  H      -5.627668      0.817967      1.214795
  H      -2.323315     -0.400688      0.454191
  H      -0.025582      0.399526      0.118448
  H       1.913925     -0.812040      1.153946
  H      -0.812466     -3.650252      2.879102
  H      -6.751522     -4.371825      4.963470
  H      -6.751162     -4.574782      1.927287
  H      -8.238269     -4.084999      2.721270
  H      -5.625800     -1.228033      4.153647
  H      -7.534305     -5.933761      6.499539
  H      -9.277956     -7.613904      7.075331
  H     -10.641480     -8.680937      5.257377
  H      -8.544380     -6.369671      2.313420
  H      -1.158682     -3.521927      6.251080
  H      -2.271811     -5.844004      7.856838
  H      -2.137596     -4.135419      8.311433
  H      -3.860734     -2.661962      7.878709
  H       0.977820     -3.998062      4.997107
  H       3.315668     -4.670160      5.449670
  H       3.853157     -6.101275      7.443680
  H      -0.299775     -6.180712      8.516904
  N      -2.490997     -2.571106      4.827081
  H      -2.838458     -1.861500      4.177589
  H      -1.476015     -2.596068      4.703715
  H      -2.702436     -2.226055      5.765553
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359015732872
  N      -3.213586     -3.926794      2.498600
  C      -2.843160     -4.875788      1.449457
  C      -2.169398     -6.053981      2.099246
  N      -3.032340     -6.489106      3.231419
  C      -4.210309     -7.209668      2.663191
  C      -5.412955     -7.001444      3.539525
  N      -5.476135     -5.596517      3.878404
  Mo     -3.591632     -4.562618      4.397687
  N      -1.792834     -5.190856      5.125371
  C      -1.275773     -6.544043      4.897243
  C      -2.291217     -7.376157      4.155599
  H      -1.038314     -7.038842      5.852441
  H      -0.319239     -6.488010      4.346350
  H      -3.018995     -7.809626      4.850390
  H      -1.815620     -8.191470      3.586095
  H      -6.324765     -7.335164      3.024373
  H      -5.353757     -7.612435      4.462225
  H      -4.418763     -6.798039      1.669888
  H      -3.956798     -8.273954      2.546470
  H      -2.142989     -4.406723      0.739773
  H      -3.722979     -5.183721      0.854989
  H      -1.193337     -5.758031      2.499512
  H      -2.022822     -6.898082      1.405952
  C      -3.183574     -2.550658      1.981656
  C      -4.129506     -2.387594      0.759451
  C      -4.749087     -1.032767      0.499428
  S      -5.208012     -0.585759     -1.013481
  C      -4.910277      0.026970      1.561982
  O      -4.201458      0.116045      2.561018
  C      -1.755999     -2.078699      1.696498
  C      -1.502349     -0.959290      0.892518
  C      -0.196317     -0.511896      0.682659
  C       0.891812     -1.169363      1.259673
  C       0.623368     -2.282336      2.044114
  F       1.658234     -2.957756      2.617247
  C      -0.665187     -2.746550      2.273744
  C      -6.817775     -5.015652      4.072089
  C      -7.147079     -4.123504      2.848519
  C      -6.678314     -2.700060      2.979003
  S      -7.317174     -1.511139      1.964096
  C      -5.730360     -2.298643      3.932569
  O      -4.953793     -3.090069      4.617352
  C      -7.894372     -6.043686      4.373185
  C      -8.115544     -6.412199      5.706491
  C      -9.092732     -7.355669      6.028554
  C      -9.864480     -7.950197      5.028582
  C      -9.634853     -7.566794      3.711998
  F     -10.377239     -8.126760      2.724910
  C      -8.671716     -6.627218      3.362767
  C      -1.254637     -4.599625      6.384314
  C      -2.318395     -4.811629      7.466738
  C      -3.708665     -4.591940      6.880843
  S      -4.529055     -5.958436      6.253971
  C      -4.498468     -3.451843      7.385530
  O      -5.707792     -3.312837      7.288589
  C       0.159655     -5.045418      6.713956
  C       1.202827     -4.626926      5.873198
  C       2.519715     -5.006264      6.129883
  C       2.826472     -5.802771      7.236238
  C       1.782829     -6.196411      8.063457
  F       2.057183     -6.960750      9.148652
  C       0.458473     -5.838150      7.826837
  H      -3.612799     -1.874200      2.727202
  H      -4.988787     -3.057596      0.933348
  H      -3.652398     -2.731004     -0.168505
  H      -5.624383      0.823775      1.268680
  H      -2.321476     -0.421646      0.417549
  H      -0.021790      0.363498      0.055873
  H       1.918082     -0.838166      1.102605
  H      -0.809877     -3.635371      2.889339
  H      -6.751120     -4.372392      4.959302
  H      -6.750852     -4.575871      1.923647
  H      -8.239215     -4.088841      2.717725
  H      -5.628154     -1.226026      4.142940
  H      -7.523359     -5.943616      6.494258
  H      -9.264366     -7.626130      7.071179
  H     -10.636497     -8.685539      5.255158
  H      -8.552709     -6.362520      2.311058
  H      -1.156405     -3.518280      6.253206
  H      -2.272822     -5.835381      7.864142
  H      -2.141725     -4.124106      8.309367
  H      -3.874588     -2.669441      7.892012
  H       0.985451     -3.996993      5.007613
  H       3.320844     -4.673174      5.468838
  H       3.848080     -6.106870      7.463728
  H      -0.308491     -6.180818      8.520880
  N      -2.498052     -2.570295      4.832884
  H      -2.843238     -1.858274      4.185018
  H      -1.482267     -2.591104      4.712984
  H      -2.713930     -2.228528      5.771552
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359061088630
  N      -3.214590     -3.924536      2.497137
  C      -2.846272     -4.873448      1.447183
  C      -2.172836     -6.052412      2.095471
  N      -3.035386     -6.488056      3.227850
  C      -4.213889     -7.207478      2.658952
  C      -5.416731     -6.998414      3.534555
  N      -5.477869     -5.594258      3.876984
  Mo     -3.592044     -4.562335      4.396073
  N      -1.792552     -5.190543      5.119132
  C      -1.277051     -6.544518      4.891852
  C      -2.292598     -7.376351      4.149185
  H      -1.041917     -7.039661      5.847468
  H      -0.319463     -6.489392      4.342683
  H      -3.018834     -7.813200      4.843403
  H      -1.816403     -8.189279      3.576838
  H      -6.328996     -7.329128      3.018112
  H      -5.359448     -7.611813      4.455716
  H      -4.421177     -6.795731      1.665439
  H      -3.961486     -8.272019      2.542438
  H      -2.146604     -4.404446      0.736921
  H      -3.727029     -5.180375      0.853539
  H      -1.196400     -5.757561      2.495673
  H      -2.027225     -6.896108      1.401511
  C      -3.180322     -2.548842      1.979685
  C      -4.120917     -2.389216      0.752902
  C      -4.745501     -1.037565      0.489424
  S      -5.192726     -0.592383     -1.027759
  C      -4.916864      0.022662      1.549565
  O      -4.212096      0.118257      2.551019
  C      -1.750443     -2.078910      1.700890
  C      -1.491679     -0.959633      0.898105
  C      -0.184089     -0.514524      0.693198
  C       0.900817     -1.174780      1.273073
  C       0.627560     -2.287370      2.056326
  F       1.659526     -2.965687      2.631443
  C      -0.662830     -2.748457      2.282386
  C      -6.819131     -5.014272      4.075874
  C      -7.154326     -4.119392      2.856024
  C      -6.683654     -2.696384      2.986102
  S      -7.328784     -1.504684      1.977975
  C      -5.731218     -2.297366      3.935517
  O      -4.957496     -3.091256      4.620567
  C      -7.893434     -6.044195      4.379183
  C      -8.108328     -6.415279      5.712814
  C      -9.082972     -7.360371      6.037529
  C      -9.858435     -7.954074      5.039912
  C      -9.634988     -7.568155      3.723028
  F     -10.381208     -8.127057      2.738248
  C      -8.674430     -6.626857      3.371146
  C      -1.253833     -4.598374      6.377122
  C      -2.319580     -4.804828      7.458753
  C      -3.709401     -4.591717      6.869541
  S      -4.523585     -5.964024      6.246194
  C      -4.508271     -3.460138      7.379432
  O      -5.718993     -3.332393      7.287042
  C       0.159353     -5.045611      6.709428
  C       1.204831     -4.620759      5.874878
  C       2.521613     -4.997421      6.135330
  C       2.826010     -5.798590      7.238954
  C       1.779873     -6.199324      8.059770
  F       2.051662     -6.968250      9.142389
  C       0.455662     -5.842824      7.819771
  H      -3.611514     -1.870851      2.722591
  H      -4.977840     -3.063689      0.921289
  H      -3.636743     -2.729741     -0.172458
  H      -5.633334      0.815544      1.251391
  H      -2.307941     -0.420087      0.420686
  H      -0.005672      0.361029      0.067726
  H       1.928328     -0.845988      1.119103
  H      -0.811477     -3.636363      2.898145
  H      -6.749873     -4.372902      4.964219
  H      -6.764601     -4.569948      1.927450
  H      -8.247341     -4.083865      2.732747
  H      -5.625797     -1.224867      4.145114
  H      -7.513491     -5.946991      6.498740
  H      -9.249902     -7.632632      7.080455
  H     -10.628706     -8.690595      5.268595
  H      -8.560274     -6.360503      2.319336
  H      -1.152915     -3.517878      6.243028
  H      -2.273097     -5.825415      7.864092
  H      -2.145261     -4.110638      8.296357
  H      -3.889839     -2.672995      7.885456
  H       0.989426     -3.987334      5.011240
  H       3.324692     -4.657620      5.480115
  H       3.847537     -6.100608      7.469549
  H      -0.312783     -6.190099      8.509869
  N      -2.501338     -2.569672      4.831255
  H      -2.852909     -1.856265      4.188616
  H      -1.486499     -2.587508      4.702494
  H      -2.709603     -2.230630      5.772509
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359103063957
  N      -3.215309     -3.922760      2.497719
  C      -2.849154     -4.872479      1.447596
  C      -2.174913     -6.051313      2.094997
  N      -3.036708     -6.487448      3.227966
  C      -4.215113     -7.207397      2.659053
  C      -5.418415     -6.997511      3.533558
  N      -5.478290     -5.593890      3.878199
  Mo     -3.592259     -4.562461      4.396398
  N      -1.791189     -5.190099      5.116013
  C      -1.277399     -6.544950      4.891052
  C      -2.292391     -7.376585      4.147424
  H      -1.044867     -7.039390      5.847729
  H      -0.318559     -6.491332      4.343871
  H      -3.017816     -7.815949      4.840846
  H      -1.815379     -8.187550      3.573069
  H      -6.330610     -7.325698      3.015191
  H      -5.363942     -7.612621      4.453683
  H      -4.421494     -6.797056      1.664801
  H      -3.962825     -8.272110      2.544100
  H      -2.151127     -4.403979      0.735413
  H      -3.731259     -5.179737      0.856126
  H      -1.198256     -5.756590      2.494784
  H      -2.029710     -6.894799      1.400722
  C      -3.179541     -2.547840      1.979335
  C      -4.120585     -2.388312      0.752591
  C      -4.743181     -1.036231      0.486261
  S      -5.187878     -0.593297     -1.032468
  C      -4.916051      0.026016      1.543756
  O      -4.212896      0.124819      2.546258
  C      -1.749344     -2.079026      1.700273
  C      -1.490791     -0.958398      0.899146
  C      -0.183411     -0.512970      0.694377
  C       0.901620     -1.174394      1.272456
  C       0.628618     -2.288152      2.053994
  F       1.661027     -2.967732      2.626305
  C      -0.661717     -2.749669      2.280404
  C      -6.819685     -5.014678      4.078792
  C      -7.157405     -4.119133      2.860007
  C      -6.685159     -2.696163      2.988167
  S      -7.327977     -1.505266      1.977231
  C      -5.731485     -2.297774      3.935984
  O      -4.960400     -3.093052      4.622012
  C      -7.892951     -6.046104      4.381843
  C      -8.107109     -6.417837      5.715400
  C      -9.080745     -7.363962      6.040050
  C      -9.855963     -7.958049      5.042456
  C      -9.633317     -7.571389      3.725660
  F     -10.379542     -8.130388      2.740947
  C      -8.673719     -6.629051      3.373838
  C      -1.250016     -4.596401      6.372276
  C      -2.316396     -4.796072      7.454760
  C      -3.706332     -4.588941      6.864660
  S      -4.516740     -5.966046      6.245901
  C      -4.510657     -3.461286      7.374380
  O      -5.722209     -3.340495      7.284028
  C       0.161646     -5.046195      6.707562
  C       1.211570     -4.617798      5.880284
  C       2.526903     -4.996845      6.145665
  C       2.825282     -5.804063      7.246483
  C       1.774747     -6.208710      8.059532
  F       2.040364     -6.983964      9.139247
  C       0.452197     -5.849777      7.814849
  H      -3.608803     -1.868027      2.721620
  H      -4.978587     -3.060932      0.923179
  H      -3.637157     -2.730714     -0.172418
  H      -5.631881      0.818406      1.242778
  H      -2.307196     -0.418151      0.422774
  H      -0.005216      0.363706      0.070412
  H       1.929212     -0.845810      1.118561
  H      -0.810599     -3.638662      2.894573
  H      -6.750525     -4.374041      4.967546
  H      -6.771194     -4.569967      1.930091
  H      -8.250856     -4.082431      2.740833
  H      -5.622478     -1.225120      4.142943
  H      -7.512707     -5.949051      6.501320
  H      -9.247153     -7.636661      7.082952
  H     -10.625514     -8.695330      5.271128
  H      -8.560164     -6.362282      2.322069
  H      -1.145643     -3.516944      6.234603
  H      -2.269353     -5.812909      7.869341
  H      -2.141957     -4.094520      8.286265
  H      -3.895698     -2.670291      7.878666
  H       1.000657     -3.979903      5.018797
  H       3.334004     -4.653783      5.497267
  H       3.845487     -6.107713      7.480729
  H      -0.319424     -6.200413      8.499747
  N      -2.505759     -2.567008      4.831512
  H      -2.867199     -1.852056      4.196169
  H      -1.492143     -2.580203      4.692093
  H      -2.704143     -2.231076      5.776045
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359164486887
  N      -3.212360     -3.920924      2.498451
  C      -2.849210     -4.872336      1.448397
  C      -2.175407     -6.051817      2.095248
  N      -3.038486     -6.489042      3.227446
  C      -4.215943     -7.209507      2.656344
  C      -5.422142     -6.996306      3.525704
  N      -5.478396     -5.593593      3.874534
  Mo     -3.592346     -4.566455      4.394179
  N      -1.792734     -5.193332      5.112713
  C      -1.281446     -6.549896      4.893517
  C      -2.293777     -7.380717      4.144758
  H      -1.056414     -7.043029      5.852759
  H      -0.318819     -6.499410      4.352601
  H      -3.019611     -7.825058      4.834452
  H      -1.814081     -8.187504      3.566916
  H      -6.333071     -7.318055      3.000843
  H      -5.377235     -7.614797      4.444059
  H      -4.418079     -6.802500      1.659929
  H      -3.964350     -8.274787      2.545710
  H      -2.152610     -4.405381      0.733826
  H      -3.733202     -5.179358      0.859743
  H      -1.199324     -5.757865      2.496921
  H      -2.029391     -6.894508      1.400185
  C      -3.175096     -2.546869      1.979415
  C      -4.120364     -2.386855      0.755834
  C      -4.736764     -1.032195      0.488665
  S      -5.175420     -0.586498     -1.030963
  C      -4.910821      0.028851      1.546551
  O      -4.208427      0.128748      2.549837
  C      -1.744491     -2.080378      1.699124
  C      -1.485033     -0.959639      0.898275
  C      -0.177203     -0.516484      0.691770
  C       0.907581     -1.181027      1.267057
  C       0.633588     -2.294504      2.048598
  F       1.665818     -2.978924      2.615593
  C      -0.657541     -2.752728      2.278370
  C      -6.819291     -5.015161      4.081433
  C      -7.162688     -4.117203      2.865790
  C      -6.686221     -2.694910      2.990480
  S      -7.325922     -1.504252      1.976643
  C      -5.729284     -2.299214      3.935277
  O      -4.961458     -3.098195      4.620370
  C      -7.891529     -6.047648      4.385499
  C      -8.102446     -6.420540      5.719196
  C      -9.075453     -7.366820      6.045316
  C      -9.853356     -7.959712      5.049113
  C      -9.634024     -7.571668      3.732136
  F     -10.383276     -8.129041      2.748814
  C      -8.675023     -6.629256      3.378845
  C      -1.251154     -4.596689      6.367157
  C      -2.318596     -4.789098      7.451018
  C      -3.709044     -4.591746      6.860318
  S      -4.511785     -5.974552      6.242970
  C      -4.522639     -3.469199      7.365862
  O      -5.734917     -3.357505      7.272797
  C       0.160033     -5.045432      6.704735
  C       1.212257     -4.601462      5.888858
  C       2.528232     -4.974399      6.158504
  C       2.825170     -5.792878      7.251408
  C       1.771956     -6.214781      8.052330
  F       2.035370     -7.002004      9.123992
  C       0.448834     -5.860670      7.803965
  H      -3.599316     -1.864749      2.722417
  H      -4.980949     -3.054075      0.933557
  H      -3.642047     -2.733387     -0.170202
  H      -5.625844      0.821987      1.245555
  H      -2.301041     -0.418004      0.422741
  H       0.001673      0.360169      0.067973
  H       1.935904     -0.855686      1.111132
  H      -0.807557     -3.641961      2.892005
  H      -6.747816     -4.376874      4.971518
  H      -6.783924     -4.568405      1.933091
  H      -8.256993     -4.077732      2.755232
  H      -5.613119     -1.226700      4.139579
  H      -7.506031     -5.952648      6.504088
  H      -9.239190     -7.640532      7.088387
  H     -10.622467     -8.697055      5.279086
  H      -8.564512     -6.361075      2.327083
  H      -1.145923     -3.518306      6.223926
  H      -2.270413     -5.799750      7.880043
  H      -2.144216     -4.076887      8.273801
  H      -3.914885     -2.673024      7.870694
  H       1.001449     -3.955401      5.033358
  H       3.337554     -4.616654      5.520915
  H       3.846040     -6.091857      7.488713
  H      -0.323851     -6.224270      8.480900
  N      -2.508340     -2.565869      4.833148
  H      -2.892164     -1.847998      4.214531
  H      -1.498065     -2.568388      4.668467
  H      -2.683293     -2.236374      5.784677
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359205249102
  N      -3.210912     -3.919997      2.498520
  C      -2.848505     -4.871663      1.448502
  C      -2.174680     -6.050989      2.095246
  N      -3.038825     -6.489516      3.226305
  C      -4.215175     -7.210560      2.653902
  C      -5.423075     -6.996566      3.520593
  N      -5.478245     -5.594421      3.872519
  Mo     -3.593896     -4.567747      4.392931
  N      -1.792727     -5.193441      5.110006
  C      -1.283665     -6.551335      4.895232
  C      -2.294339     -7.381459      4.143716
  H      -1.063883     -7.043573      5.856236
  H      -0.318504     -6.503652      4.358579
  H      -3.020753     -7.827760      4.831484
  H      -1.813188     -8.186672      3.564857
  H      -6.333123     -7.315035      2.992216
  H      -5.383120     -7.617224      4.437732
  H      -4.415076     -6.804751      1.656527
  H      -3.963398     -8.275947      2.544844
  H      -2.152472     -4.405073      0.733121
  H      -3.732964     -5.178918      0.860661
  H      -1.199375     -5.757007      2.498756
  H      -2.027033     -6.892860      1.399500
  C      -3.172252     -2.545500      1.979938
  C      -4.118091     -2.384724      0.756792
  C      -4.732134     -1.029116      0.488987
  S      -5.166134     -0.581444     -1.031036
  C      -4.910087      0.029312      1.548676
  O      -4.211440      0.127230      2.554803
  C      -1.741910     -2.079912      1.698761
  C      -1.484103     -0.957975      0.898879
  C      -0.177049     -0.514002      0.690096
  C       0.908974     -1.178786      1.262356
  C       0.636771     -2.293322      2.042988
  F       1.670497     -2.977360      2.606880
  C      -0.653706     -2.752582      2.274945
  C      -6.819862     -5.017032      4.080690
  C      -7.164825     -4.120383      2.864276
  C      -6.687247     -2.698049      2.986507
  S      -7.325713     -1.508460      1.970234
  C      -5.730663     -2.302324      3.931230
  O      -4.964541     -3.101183      4.618364
  C      -7.891688     -6.049186      4.387177
  C      -8.101200     -6.419520      5.721831
  C      -9.074422     -7.364613      6.050893
  C      -9.854063     -7.958657      5.056741
  C      -9.636345     -7.572835      3.738832
  F     -10.387399     -8.131193      2.757413
  C      -8.677177     -6.631703      3.382582
  C      -1.249172     -4.594614      6.362535
  C      -2.315971     -4.784677      7.447806
  C      -3.707381     -4.591918      6.858613
  S      -4.507595     -5.977472      6.243159
  C      -4.524344     -3.472504      7.365876
  O      -5.737041     -3.364290      7.274359
  C       0.161606     -5.044022      6.702293
  C       1.217761     -4.595980      5.893742
  C       2.532471     -4.970939      6.168356
  C       2.823707     -5.795274      7.258303
  C       1.766565     -6.221717      8.051316
  F       2.024130     -7.015500      9.119477
  C       0.444954     -5.865655      7.798305
  H      -3.596520     -1.863891      2.723137
  H      -4.979835     -3.049891      0.936712
  H      -3.641609     -2.734009     -0.169154
  H      -5.624291      0.823131      1.247459
  H      -2.301269     -0.415964      0.425744
  H       0.000095      0.363486      0.066984
  H       1.937004     -0.853223      1.104920
  H      -0.801542     -3.643372      2.887100
  H      -6.748001     -4.378364      4.970408
  H      -6.787948     -4.572908      1.931498
  H      -8.259449     -4.080994      2.756369
  H      -5.612907     -1.229612      4.133887
  H      -7.503371     -5.950830      6.505152
  H      -9.236909     -7.636431      7.094659
  H     -10.623285     -8.695160      5.289036
  H      -8.568752     -6.364516      2.330315
  H      -1.141761     -3.517115      6.216044
  H      -2.265605     -5.793054      7.881830
  H      -2.141758     -4.069300      8.268052
  H      -3.919043     -2.674474      7.870706
  H       1.010188     -3.946073      5.040401
  H       3.345903     -4.610182      5.537926
  H       3.843472     -6.095323      7.498982
  H      -0.330881     -6.233074      8.469592
  N      -2.513693     -2.563013      4.834203
  H      -2.914088     -1.844425      4.227017
  H      -1.506360     -2.558383      4.651259
  H      -2.672926     -2.239209      5.790403
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359250891341
  N      -3.210883     -3.918119      2.500958
  C      -2.848715     -4.869538      1.450513
  C      -2.175242     -6.049593      2.096797
  N      -3.040526     -6.489884      3.226272
  C      -4.215737     -7.210923      2.652526
  C      -5.425307     -6.996304      3.516668
  N      -5.479116     -5.594809      3.871811
  Mo     -3.596483     -4.568542      4.393571
  N      -1.794005     -5.192038      5.108354
  C      -1.287605     -6.551724      4.898826
  C      -2.296933     -7.381446      4.144728
  H      -1.073464     -7.042802      5.861776
  H      -0.319815     -6.507749      4.366628
  H      -3.024191     -7.828638      4.830959
  H      -1.814600     -8.186052      3.565886
  H      -6.334620     -7.311176      2.984782
  H      -5.390530     -7.619119      4.432578
  H      -4.413597     -6.805409      1.654570
  H      -3.963947     -8.276367      2.544020
  H      -2.152385     -4.403203      0.735229
  H      -3.733236     -5.176255      0.862470
  H      -1.200787     -5.755977      2.502460
  H      -2.025739     -6.890204      1.399855
  C      -3.169120     -2.542237      1.984417
  C      -4.114777     -2.377833      0.761615
  C      -4.724028     -1.020050      0.494280
  S      -5.150061     -0.566475     -1.025520
  C      -4.906785      0.033001      1.558621
  O      -4.214114      0.124038      2.569324
  C      -1.738158     -2.081317      1.703388
  C      -1.476871     -0.959874      0.903918
  C      -0.168078     -0.523202      0.690338
  C       0.916457     -1.195142      1.257232
  C       0.640787     -2.308812      2.038134
  F       1.672659     -3.000232      2.596303
  C      -0.651525     -2.760078      2.275248
  C      -6.822061     -5.019420      4.078743
  C      -7.166168     -4.125179      2.860151
  C      -6.688496     -2.702940      2.981708
  S      -7.324075     -1.514282      1.962259
  C      -5.734102     -2.306827      3.928387
  O      -4.968715     -3.104156      4.618843
  C      -7.892735     -6.052069      4.386548
  C      -8.101658     -6.420110      5.722018
  C      -9.074492     -7.364918      6.053198
  C      -9.854266     -7.961013      5.060377
  C      -9.636997     -7.577604      3.741716
  F     -10.388278     -8.137852      2.761474
  C      -8.678304     -6.636838      3.383288
  C      -1.249885     -4.590325      6.358918
  C      -2.316422     -4.779456      7.445102
  C      -3.709359     -4.590739      6.856487
  S      -4.507860     -5.979483      6.244602
  C      -4.528370     -3.473003      7.365181
  O      -5.741368     -3.366875      7.275798
  C       0.161525     -5.039344      6.697942
  C       1.217233     -4.581429      5.894704
  C       2.532790     -4.952993      6.169184
  C       2.824888     -5.784734      7.253224
  C       1.767936     -6.221900      8.040826
  F       2.026430     -7.023380      9.102838
  C       0.445413     -5.868411      7.788326
  H      -3.593863     -1.862383      2.728527
  H      -4.979119     -3.039210      0.942814
  H      -3.641249     -2.731446     -0.164227
  H      -5.618747      0.829186      1.258234
  H      -2.292896     -0.412858      0.434522
  H       0.011450      0.353717      0.067117
  H       1.945821     -0.876018      1.095408
  H      -0.800423     -3.650686      2.887610
  H      -6.751642     -4.379892      4.967867
  H      -6.787748     -4.579146      1.928790
  H      -8.260744     -4.087152      2.751240
  H      -5.616587     -1.233829      4.129827
  H      -7.503524     -5.950110      6.504311
  H      -9.236561     -7.634830      7.097516
  H     -10.623131     -8.697367      5.294317
  H      -8.571184     -6.370732      2.330594
  H      -1.140230     -3.513678      6.208606
  H      -2.263512     -5.786669      7.881317
  H      -2.144059     -4.063626      8.265435
  H      -3.924751     -2.673267      7.869212
  H       1.007259     -3.926216      5.046101
  H       3.346504     -4.583597      5.544059
  H       3.845569     -6.082065      7.493431
  H      -0.330242     -6.243395      8.455558
  N      -2.519327     -2.560770      4.838692
  H      -2.942797     -1.841681      4.247635
  H      -1.516916     -2.547344      4.629726
  H      -2.657072     -2.245797      5.800986
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359372225635
  N      -3.208977     -3.917372      2.501116
  C      -2.846677     -4.870308      1.451913
  C      -2.174676     -6.050474      2.099513
  N      -3.042158     -6.490622      3.227219
  C      -4.215885     -7.212615      2.652677
  C      -5.426994     -6.996968      3.514373
  N      -5.480207     -5.595822      3.871902
  Mo     -3.600337     -4.567548      4.392647
  N      -1.794777     -5.188043      5.103253
  C      -1.292951     -6.550826      4.904027
  C      -2.300418     -7.380928      4.148104
  H      -1.087003     -7.038101      5.870791
  H      -0.321537     -6.513408      4.377953
  H      -3.029080     -7.827995      4.832874
  H      -1.816678     -8.185770      3.570697
  H      -6.335441     -7.308865      2.979241
  H      -5.397238     -7.621306      4.429392
  H      -4.411882     -6.808778      1.653628
  H      -3.963696     -8.278165      2.546144
  H      -2.149592     -4.405665      0.736272
  H      -3.731159     -5.177055      0.863753
  H      -1.201081     -5.757438      2.507587
  H      -2.023556     -6.890800      1.402531
  C      -3.162608     -2.541600      1.984451
  C      -4.102455     -2.379263      0.756652
  C      -4.712677     -1.023227      0.483877
  S      -5.126611     -0.569081     -1.038523
  C      -4.913111      0.025162      1.549718
  O      -4.228494      0.120110      2.565457
  C      -1.731220     -2.079708      1.711116
  C      -1.465912     -0.965460      0.902864
  C      -0.157396     -0.520567      0.704901
  C       0.923006     -1.174218      1.300351
  C       0.643593     -2.279399      2.092025
  F       1.670725     -2.947815      2.685465
  C      -0.648383     -2.741404      2.309582
  C      -6.824917     -5.023171      4.078072
  C      -7.170726     -4.133705      2.856186
  C      -6.693933     -2.710864      2.973926
  S      -7.330895     -1.524306      1.952525
  C      -5.741036     -2.312188      3.920737
  O      -4.976594     -3.106403      4.616374
  C      -7.893427     -6.056639      4.390317
  C      -8.098516     -6.421755      5.727258
  C      -9.069866     -7.366383      6.063322
  C      -9.852125     -7.965106      5.074017
  C      -9.638814     -7.584427      3.753952
  F     -10.392604     -8.147151      2.776992
  C      -8.681679     -6.643959      3.390638
  C      -1.245379     -4.578837      6.346730
  C      -2.311451     -4.756074      7.436092
  C      -3.706897     -4.578802      6.847544
  S      -4.502526     -5.976010      6.248491
  C      -4.529416     -3.460359      7.350224
  O      -5.743061     -3.360154      7.264722
  C       0.164153     -5.035383      6.685386
  C       1.219132     -4.597335      5.870310
  C       2.531416     -4.987640      6.134570
  C       2.821063     -5.814972      7.222596
  C       1.765123     -6.231480      8.022698
  F       2.021315     -7.030519      9.087022
  C       0.445430     -5.861896      7.778479
  H      -3.593495     -1.862972      2.725590
  H      -4.967225     -3.040607      0.936482
  H      -3.625708     -2.736455     -0.166162
  H      -5.628506      0.816827      1.245398
  H      -2.278966     -0.429695      0.415609
  H       0.024807      0.350576      0.074390
  H       1.951991     -0.846361      1.154326
  H      -0.798692     -3.622470      2.935314
  H      -6.755538     -4.380990      4.965261
  H      -6.792110     -4.590313      1.926211
  H      -8.265479     -4.097762      2.748235
  H      -5.625088     -1.238567      4.119752
  H      -7.498443     -5.949772      6.506873
  H      -9.228891     -7.633963      7.108706
  H     -10.619925     -8.701346      5.311787
  H      -8.578330     -6.379593      2.337111
  H      -1.126891     -3.505049      6.184371
  H      -2.255296     -5.757838      7.884268
  H      -2.140362     -4.031678      8.249182
  H      -3.928275     -2.654405      7.847166
  H       1.009102     -3.948352      5.017032
  H       3.344726     -4.638555      5.497235
  H       3.839516     -6.125904      7.454964
  H      -0.329830     -6.223674      8.453429
  N      -2.532655     -2.553299      4.842249
  H      -2.990352     -1.834566      4.276565
  H      -1.538203     -2.525158      4.598207
  H      -2.640306     -2.251423      5.812329
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359412747820
  N      -3.211503     -3.913233      2.503608
  C      -2.843234     -4.865111      1.455623
  C      -2.170844     -6.043972      2.105055
  N      -3.040087     -6.485351      3.230476
  C      -4.211637     -7.209360      2.655100
  C      -5.422630     -6.998326      3.518334
  N      -5.480920     -5.597124      3.874970
  Mo     -3.605426     -4.561039      4.395604
  N      -1.796790     -5.176695      5.104351
  C      -1.294947     -6.540465      4.910352
  C      -2.300011     -7.373070      4.154224
  H      -1.091957     -7.024876      5.879184
  H      -0.322124     -6.505108      4.386916
  H      -3.029634     -7.819016      4.838749
  H      -1.814537     -8.179283      3.580163
  H      -6.330458     -7.314043      2.984433
  H      -5.389191     -7.621710      4.433797
  H      -4.409696     -6.804204      1.656935
  H      -3.956576     -8.274055      2.546595
  H      -2.144089     -4.398928      0.742871
  H      -3.724817     -5.173472      0.863872
  H      -1.198498     -5.748986      2.514775
  H      -2.016968     -6.884217      1.408567
  C      -3.162407     -2.537786      1.987332
  C      -4.101296     -2.373684      0.758913
  C      -4.706520     -1.016163      0.484925
  S      -5.121433     -0.560466     -1.036517
  C      -4.888825      0.038066      1.548796
  O      -4.191316      0.131981      2.555702
  C      -1.730412     -2.079349      1.713932
  C      -1.459511     -0.968600      0.903053
  C      -0.149277     -0.524537      0.713170
  C       0.926955     -1.175663      1.319210
  C       0.642389     -2.279847      2.110598
  F       1.665018     -2.945293      2.715912
  C      -0.650976     -2.742772      2.317457
  C      -6.827967     -5.028291      4.074081
  C      -7.170716     -4.146732      2.845807
  C      -6.699274     -2.722324      2.960464
  S      -7.335749     -1.541362      1.932669
  C      -5.753028     -2.316117      3.911299
  O      -4.987611     -3.103382      4.614519
  C      -7.893640     -6.064086      4.388160
  C      -8.097724     -6.427619      5.725726
  C      -9.066327     -7.374416      6.063380
  C      -9.846825     -7.977112      5.075056
  C      -9.634381     -7.598280      3.754370
  F     -10.386285     -8.165100      2.778318
  C      -8.679953     -6.655687      3.389497
  C      -1.246363     -4.563497      6.344748
  C      -2.312398     -4.736173      7.435036
  C      -3.711102     -4.564457      6.849239
  S      -4.503763     -5.966277      6.255246
  C      -4.536858     -3.455805      7.369603
  O      -5.752474     -3.367909      7.304149
  C       0.161125     -5.027991      6.681620
  C       1.209709     -4.620981      5.842743
  C       2.518952     -5.030840      6.089682
  C       2.813122     -5.843109      7.187913
  C       1.764357     -6.225010      8.014691
  F       2.025857     -7.007786      9.089808
  C       0.446595     -5.838788      7.785203
  H      -3.593500     -1.858474      2.727807
  H      -4.968906     -3.031210      0.940628
  H      -3.627304     -2.734952     -0.163755
  H      -5.602343      0.833133      1.249042
  H      -2.269474     -0.433528      0.409778
  H       0.037471      0.344807      0.081500
  H       1.956635     -0.846891      1.180370
  H      -0.804540     -3.625914      2.939948
  H      -6.763476     -4.380872      4.957852
  H      -6.784667     -4.606383      1.920340
  H      -8.264789     -4.115169      2.730506
  H      -5.644685     -1.241258      4.107668
  H      -7.499161     -5.952404      6.504595
  H      -9.224765     -7.640540      7.109216
  H     -10.612677     -8.714992      5.314010
  H      -8.576608     -6.393703      2.335411
  H      -1.121172     -3.491131      6.176136
  H      -2.253468     -5.737658      7.883631
  H      -2.142529     -4.011337      8.247747
  H      -3.935883     -2.646499      7.861323
  H       0.996387     -3.983757      4.981795
  H       3.325278     -4.711653      5.427866
  H       3.829706     -6.169002      7.407698
  H      -0.323700     -6.176477      8.478060
  N      -2.545971     -2.543997      4.850842
  H      -3.022675     -1.824700      4.303159
  H      -1.556890     -2.506838      4.587419
  H      -2.637584     -2.253932      5.825950
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359070084996
  N      -3.200743     -3.910710      2.512253
  C      -2.825598     -4.860786      1.465205
  C      -2.155801     -6.039817      2.116810
  N      -3.029268     -6.480610      3.238685
  C      -4.200717     -7.202205      2.660921
  C      -5.410563     -6.995012      3.527216
  N      -5.471918     -5.593605      3.881932
  Mo     -3.598269     -4.554045      4.405197
  N      -1.788281     -5.170290      5.112884
  C      -1.290664     -6.536809      4.923366
  C      -2.295441     -7.368531      4.165928
  H      -1.092388     -7.019175      5.894156
  H      -0.316358     -6.506421      4.402767
  H      -3.028461     -7.810451      4.849547
  H      -1.810491     -8.178337      3.596520
  H      -6.318620     -7.314421      2.995953
  H      -5.371753     -7.616765      4.443455
  H      -4.400788     -6.792510      1.664944
  H      -3.945491     -8.266406      2.547610
  H      -2.122571     -4.393025      0.757169
  H      -3.703600     -5.169302      0.868113
  H      -1.184242     -5.744854      2.528510
  H      -2.001048     -6.880471      1.421022
  C      -3.161303     -2.536602      1.994531
  C      -4.111550     -2.382028      0.773075
  C      -4.748518     -1.037208      0.512025
  S      -5.178706     -0.575073     -1.003265
  C      -4.966983     -0.001870      1.588057
  O      -4.292498      0.085403      2.610685
  C      -1.734206     -2.071359      1.708357
  C      -1.470911     -0.962608      0.892933
  C      -0.162530     -0.514442      0.697649
  C       0.918700     -1.161100      1.299994
  C       0.642114     -2.267797      2.090796
  F       1.670223     -2.932286      2.689486
  C      -0.648843     -2.735424      2.301997
  C      -6.819442     -5.021517      4.064075
  C      -7.146307     -4.145522      2.827167
  C      -6.676262     -2.721116      2.943548
  S      -7.296032     -1.541791      1.904466
  C      -5.743113     -2.311552      3.906181
  O      -4.983552     -3.095856      4.619449
  C      -7.888962     -6.055111      4.372576
  C      -8.100867     -6.418977      5.708859
  C      -9.072570     -7.364440      6.040812
  C      -9.848423     -7.965806      5.047970
  C      -9.627860     -7.587226      3.728606
  F     -10.374787     -8.153133      2.748254
  C      -8.670103     -6.645838      3.369412
  C      -1.236541     -4.554064      6.351701
  C      -2.307259     -4.710562      7.439822
  C      -3.706097     -4.545523      6.849027
  S      -4.497622     -5.953172      6.266808
  C      -4.532482     -3.434734      7.366162
  O      -5.748061     -3.349958      7.302922
  C       0.164234     -5.035031      6.693055
  C       1.207756     -4.675946      5.826577
  C       2.510359     -5.111535      6.060121
  C       2.804911     -5.898772      7.176570
  C       1.762930     -6.226833      8.034997
  F       2.026774     -6.979746      9.130837
  C       0.450049     -5.817191      7.816645
  H      -3.590104     -1.858256      2.737488
  H      -4.964968     -3.058068      0.955953
  H      -3.637314     -2.727984     -0.155351
  H      -5.718672      0.763931      1.305832
  H      -2.284989     -0.431578      0.402018
  H       0.018982      0.354186      0.063469
  H       1.946306     -0.828227      1.155730
  H      -0.796018     -3.626388      2.915508
  H      -6.762762     -4.368633      4.944380
  H      -6.746842     -4.608780      1.909100
  H      -8.238334     -4.113774      2.694733
  H      -5.640574     -1.235987      4.102123
  H      -7.506281     -5.944356      6.491220
  H      -9.237377     -7.630509      7.085665
  H     -10.616900     -8.702416      5.282342
  H      -8.558948     -6.385559      2.315773
  H      -1.096591     -3.484390      6.174321
  H      -2.250355     -5.709265      7.895226
  H      -2.140083     -3.979649      8.247234
  H      -3.929883     -2.616066      7.840154
  H       0.996434     -4.055278      4.953665
  H       3.308936     -4.834888      5.369887
  H       3.816676     -6.244976      7.387428
  H      -0.316007     -6.115375      8.531952
  N      -2.544625     -2.538087      4.866645
  H      -3.042302     -1.815912      4.343494
  H      -1.562798     -2.491300      4.579442
  H      -2.615390     -2.264737      5.848068
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359433618922
  N      -3.208600     -3.906478      2.501393
  C      -2.835023     -4.853631      1.451069
  C      -2.165051     -6.034859      2.098590
  N      -3.037595     -6.479596      3.219791
  C      -4.208751     -7.200830      2.640810
  C      -5.416799     -6.998370      3.510495
  N      -5.479658     -5.598217      3.870099
  Mo     -3.606733     -4.558548      4.391158
  N      -1.796808     -5.175115      5.098780
  C      -1.298803     -6.541071      4.906040
  C      -2.302530     -7.370337      4.144127
  H      -1.101785     -7.026163      5.875757
  H      -0.323812     -6.509165      4.386891
  H      -3.035448     -7.816234      4.825269
  H      -1.816463     -8.176848      3.571006
  H      -6.325602     -7.317832      2.980754
  H      -5.374515     -7.622997      4.424742
  H      -4.410993     -6.788333      1.646443
  H      -3.952083     -8.264292      2.523948
  H      -2.132238     -4.383993      0.744141
  H      -3.713636     -5.159561      0.853635
  H      -1.193579     -5.741239      2.511347
  H      -2.010195     -6.873089      1.399883
  C      -3.156123     -2.529086      1.991304
  C      -4.094767     -2.358165      0.763183
  C      -4.703545     -1.000984      0.497119
  S      -5.099420     -0.527073     -1.024134
  C      -4.914864      0.037714      1.571201
  O      -4.248158      0.113051      2.599933
  C      -1.723582     -2.073789      1.715815
  C      -1.449634     -0.963843      0.905511
  C      -0.137380     -0.527100      0.711691
  C       0.937593     -1.187000      1.310299
  C       0.650244     -2.293204      2.097799
  F       1.672748     -2.972107      2.689175
  C      -0.645231     -2.747629      2.310668
  C      -6.827102     -5.033409      4.075304
  C      -7.177507     -4.151881      2.849210
  C      -6.710382     -2.726442      2.964532
  S      -7.359048     -1.543176      1.947797
  C      -5.762756     -2.318124      3.913474
  O      -4.993047     -3.103111      4.614963
  C      -7.888100     -6.072144      4.394927
  C      -8.077798     -6.443155      5.732531
  C      -9.041395     -7.393235      6.074991
  C      -9.831189     -7.991793      5.091530
  C      -9.632901     -7.605657      3.770743
  F     -10.393595     -8.168802      2.799466
  C      -8.683619     -6.659707      3.401206
  C      -1.246356     -4.559611      6.340241
  C      -2.317678     -4.717246      7.428009
  C      -3.714373     -4.558972      6.833554
  S      -4.500776     -5.967843      6.249849
  C      -4.543164     -3.436694      7.321270
  O      -5.756704     -3.344639      7.232967
  C       0.155364     -5.033965      6.687553
  C       1.206150     -4.658037      5.836902
  C       2.511421     -5.076305      6.088691
  C       2.800180     -5.866452      7.204531
  C       1.750465     -6.212696      8.045756
  F       2.008235     -6.967051      9.141972
  C       0.436018     -5.817425      7.811570
  H      -3.581500     -1.850251      2.735620
  H      -4.960695     -3.019768      0.937748
  H      -3.617748     -2.710473     -0.161431
  H      -5.627084      0.832697      1.268369
  H      -2.258381     -0.424769      0.414543
  H       0.052354      0.341394      0.079758
  H       1.968574     -0.864836      1.165730
  H      -0.801472     -3.639060      2.921079
  H      -6.759797     -4.385680      4.958695
  H      -6.792705     -4.608871      1.921840
  H      -8.271917     -4.123145      2.736358
  H      -5.661492     -1.243173      4.114016
  H      -7.471927     -5.971060      6.507763
  H      -9.188559     -7.665345      7.120928
  H     -10.593523     -8.732050      5.334318
  H      -8.590689     -6.392881      2.347388
  H      -1.110598     -3.489201      6.163947
  H      -2.258682     -5.713051      7.889422
  H      -2.153498     -3.981230      8.231719
  H      -3.944444     -2.615342      7.795430
  H       0.999530     -4.032892      4.965897
  H       3.317365     -4.781758      5.415037
  H       3.813424     -6.199600      7.428827
  H      -0.335390     -6.126852      8.516297
  N      -2.551579     -2.541152      4.856633
  H      -3.048345     -1.817867      4.333458
  H      -1.569310     -2.492613      4.569729
  H      -2.621631     -2.267809      5.838214
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359120668620
  N      -3.209670     -3.914936      2.500607
  C      -2.848227     -4.867257      1.450079
  C      -2.179270     -6.050123      2.096673
  N      -3.047263     -6.488908      3.223820
  C      -4.222055     -7.208621      2.649655
  C      -5.428353     -6.998215      3.519138
  N      -5.483537     -5.597120      3.875302
  Mo     -3.604742     -4.564573      4.391150
  N      -1.795316     -5.183935      5.094982
  C      -1.300007     -6.550501      4.901931
  C      -2.308330     -7.379717      4.145625
  H      -1.099467     -7.034285      5.871762
  H      -0.326986     -6.520387      4.378685
  H      -3.038143     -7.825167      4.830199
  H      -1.825355     -8.186287      3.570018
  H      -6.339254     -7.313768      2.990177
  H      -5.389394     -7.621256      4.434544
  H      -4.423644     -6.799308      1.653921
  H      -3.969568     -8.273482      2.536487
  H      -2.148914     -4.403041      0.736525
  H      -3.732674     -5.170844      0.860206
  H      -1.204661     -5.760105      2.504340
  H      -2.031214     -6.890546      1.399114
  C      -3.156857     -2.537962      1.988055
  C      -4.097499     -2.369895      0.760945
  C      -4.702817     -1.012280      0.487433
  S      -5.107963     -0.552757     -1.036137
  C      -4.912802      0.034544      1.553094
  O      -4.217630      0.143740      2.560002
  C      -1.724637     -2.079182      1.714319
  C      -1.454886     -0.973366      0.896500
  C      -0.144566     -0.533353      0.698350
  C       0.932655     -1.183135      1.303628
  C       0.648550     -2.278209      2.107545
  F       1.672981     -2.944022      2.709134
  C      -0.645247     -2.734013      2.327441
  C      -6.829081     -5.025705      4.075160
  C      -7.171793     -4.141789      2.848198
  C      -6.698981     -2.717658      2.964117
  S      -7.332990     -1.533437      1.938664
  C      -5.750655     -2.314369      3.913658
  O      -4.985791     -3.104420      4.613813
  C      -7.895543     -6.061274      4.387829
  C      -8.099532     -6.427253      5.724731
  C      -9.068878     -7.373835      6.060693
  C      -9.850095     -7.973994      5.071391
  C      -9.637511     -7.592962      3.751353
  F     -10.390392     -8.156948      2.774490
  C      -8.682255     -6.650518      3.388143
  C      -1.241846     -4.571550      6.336079
  C      -2.306275     -4.740881      7.428609
  C      -3.707422     -4.571075      6.849924
  S      -4.498071     -5.972261      6.253762
  C      -4.537246     -3.473809      7.388887
  O      -5.755759     -3.411341      7.363925
  C       0.164597     -5.036210      6.676462
  C       1.218291     -4.614690      5.850638
  C       2.530283     -5.004543      6.115215
  C       2.821519     -5.817262      7.213939
  C       1.767563     -6.214639      8.026288
  F       2.026396     -6.993945      9.104638
  C       0.447870     -5.843943      7.782569
  H      -3.579956     -1.857709      2.731533
  H      -4.964608     -3.028228      0.940771
  H      -3.622516     -2.727611     -0.162575
  H      -5.613104      0.833703      1.234073
  H      -2.265320     -0.442867      0.399014
  H       0.041869      0.329754      0.058095
  H       1.962603     -0.858889      1.156396
  H      -0.800266     -3.607602      2.962170
  H      -6.763900     -4.379280      4.959450
  H      -6.787215     -4.600462      1.921595
  H      -8.265897     -4.108045      2.733597
  H      -5.640229     -1.240113      4.111687
  H      -7.500849     -5.953583      6.504361
  H      -9.227417     -7.641751      7.106062
  H     -10.616679     -8.711522      5.309082
  H      -8.578538     -6.387149      2.334451
  H      -1.114391     -3.499603      6.166500
  H      -2.245960     -5.740658      7.880902
  H      -2.133126     -4.012986      8.238022
  H      -3.939262     -2.677969      7.905679
  H       1.009154     -3.971343      4.992913
  H       3.340721     -4.666111      5.468566
  H       3.839451     -6.129321      7.447045
  H      -0.325328     -6.189762      8.468124
  N      -2.541946     -2.546920      4.839877
  H      -3.038934     -1.824636      4.312815
  H      -1.560318     -2.501623      4.548393
  H      -2.605874     -2.265353      5.819581
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359507719652
  N      -3.211070     -3.912523      2.503522
  C      -2.845211     -4.862832      1.452972
  C      -2.174905     -6.044568      2.099885
  N      -3.043514     -6.485266      3.225623
  C      -4.216996     -7.206060      2.650542
  C      -5.422616     -7.000678      3.522410
  N      -5.482435     -5.599641      3.878442
  Mo     -3.606372     -4.561663      4.394406
  N      -1.794998     -5.178485      5.097277
  C      -1.298398     -6.544786      4.905327
  C      -2.305056     -7.375178      4.148308
  H      -1.098229     -7.027745      5.875632
  H      -0.325081     -6.514128      4.382742
  H      -3.035185     -7.820855      4.832430
  H      -1.820753     -8.181895      3.574022
  H      -6.333189     -7.320180      2.995461
  H      -5.378589     -7.623283      4.437838
  H      -4.420954     -6.794362      1.656257
  H      -3.962111     -8.270043      2.534246
  H      -2.145079     -4.396241      0.741637
  H      -3.727611     -5.167774      0.860706
  H      -1.201062     -5.752690      2.508209
  H      -2.024967     -6.884566      1.402232
  C      -3.158172     -2.535875      1.991821
  C      -4.100527     -2.366403      0.766343
  C      -4.705696     -1.008264      0.498563
  S      -5.110947     -0.540147     -1.022360
  C      -4.900260      0.038124      1.567774
  O      -4.215064      0.124826      2.583785
  C      -1.725879     -2.078815      1.715254
  C      -1.454854     -0.971656      0.899923
  C      -0.143947     -0.531585      0.704963
  C       0.932350     -1.183531      1.309677
  C       0.647353     -2.282947      2.107360
  F       1.670932     -2.951192      2.708160
  C      -0.646761     -2.740002      2.322656
  C      -6.829208     -5.030152      4.074573
  C      -7.169998     -4.149262      2.844963
  C      -6.700880     -2.724095      2.960749
  S      -7.334168     -1.542142      1.932482
  C      -5.757315     -2.317095      3.913783
  O      -4.991574     -3.104026      4.616708
  C      -7.894698     -6.066700      4.387441
  C      -8.098310     -6.432960      5.724319
  C      -9.066561     -7.380634      6.060208
  C      -9.847175     -7.981565      5.070878
  C      -9.635086     -7.600177      3.750873
  F     -10.387247     -8.165063      2.773998
  C      -8.680845     -6.656671      3.387754
  C      -1.240691     -4.563402      6.336390
  C      -2.306935     -4.724662      7.428460
  C      -3.707519     -4.562494      6.845331
  S      -4.495884     -5.968628      6.257931
  C      -4.538085     -3.456600      7.366385
  O      -5.753362     -3.372173      7.296426
  C       0.163255     -5.034275      6.678501
  C       1.214893     -4.636962      5.838182
  C       2.523899     -5.041079      6.095031
  C       2.815028     -5.841271      7.203023
  C       1.763698     -6.212518      8.031123
  F       2.022840     -6.979347      9.118385
  C       0.446282     -5.829697      7.793437
  H      -3.579519     -1.855147      2.736205
  H      -4.967648     -3.024798      0.946883
  H      -3.627650     -2.722033     -0.159080
  H      -5.620232      0.828616      1.271476
  H      -2.264753     -0.438466      0.404360
  H       0.043657      0.333956      0.068339
  H       1.962377     -0.858306      1.165212
  H      -0.802547     -3.620264      2.948468
  H      -6.766620     -4.381389      4.957389
  H      -6.780762     -4.608434      1.920501
  H      -8.263643     -4.117947      2.725621
  H      -5.651808     -1.242321      4.111771
  H      -7.500183     -5.958566      6.503998
  H      -9.224795     -7.648818      7.105553
  H     -10.613017     -8.719888      5.308486
  H      -8.576988     -6.393611      2.334017
  H      -1.107819     -3.492756      6.161276
  H      -2.246040     -5.721526      7.887220
  H      -2.136593     -3.990806      8.232937
  H      -3.937953     -2.634468      7.837415
  H       1.006660     -4.003641      4.973052
  H       3.331323     -4.725146      5.433187
  H       3.830754     -6.164226      7.430884
  H      -0.325391     -6.157413      8.489530
  N      -2.548764     -2.543460      4.848551
  H      -3.051770     -1.819898      4.330379
  H      -1.569349     -2.493929      4.551074
  H      -2.607621     -2.268979      5.830524
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.348301046787
  N      -3.207870     -3.906060      2.503933
  C      -2.833255     -4.852041      1.453068
  C      -2.162997     -6.033074      2.100661
  N      -3.035442     -6.477734      3.221740
  C      -4.206492     -7.198873      2.642969
  C      -5.411857     -7.001615      3.517691
  N      -5.478752     -5.600891      3.874810
  Mo     -3.607746     -4.556492      4.393833
  N      -1.794911     -5.170746      5.098294
  C      -1.297671     -6.537327      4.908745
  C      -2.300695     -7.367547      4.146950
  H      -1.101783     -7.020106      5.879934
  H      -0.322265     -6.507035      4.390266
  H      -3.033525     -7.813493      4.828090
  H      -1.813826     -8.174433      3.575004
  H      -6.321492     -7.326650      2.993051
  H      -5.360892     -7.624159      4.432814
  H      -4.412835     -6.782242      1.651175
  H      -3.948196     -8.261428      2.520882
  H      -2.129981     -4.381287      0.747330
  H      -3.711254     -5.157893      0.854729
  H      -1.191327     -5.739161      2.512806
  H      -2.008596     -6.871502      1.402087
  C      -3.154737     -2.528867      1.995194
  C      -4.098244     -2.356950      0.771098
  C      -4.713281     -1.001433      0.515094
  S      -5.115617     -0.517278     -1.001450
  C      -4.926042      0.028194      1.597232
  O      -4.254667      0.099805      2.623204
  C      -1.722170     -2.075562      1.714813
  C      -1.448327     -0.965275      0.905174
  C      -0.135687     -0.529913      0.710153
  C       0.939414     -1.192309      1.305676
  C       0.652292     -2.300686      2.090209
  F       1.675165     -2.982042      2.678062
  C      -0.643325     -2.753999      2.304295
  C      -6.827050     -5.035196      4.070958
  C      -7.170418     -4.157274      2.839877
  C      -6.706437     -2.730793      2.955683
  S      -7.347272     -1.549137      1.932233
  C      -5.766540     -2.319779      3.911208
  O      -4.998278     -3.102573      4.616496
  C      -7.889689     -6.072747      4.388946
  C      -8.083062     -6.442285      5.726426
  C      -9.048229     -7.391297      6.067294
  C      -9.836032     -7.990155      5.082398
  C      -9.634098     -7.605474      3.761741
  F     -10.392735     -8.168980      2.789103
  C      -8.683041     -6.660675      3.393740
  C      -1.241554     -4.551531      6.336119
  C      -2.313400     -4.699081      7.425043
  C      -3.711017     -4.550373      6.829794
  S      -4.494870     -5.964672      6.256230
  C      -4.541970     -3.423982      7.306237
  O      -5.757922     -3.347976      7.242008
  C       0.157657     -5.031670      6.685560
  C       1.208426     -4.671398      5.827880
  C       2.511622     -5.096321      6.079013
  C       2.798973     -5.876818      7.202040
  C       1.749589     -6.207567      8.049754
  F       2.005859     -6.953475      9.152181
  C       0.436794     -5.806393      7.815852
  H      -3.574503     -1.849427      2.741827
  H      -4.960975     -3.022509      0.946669
  H      -3.623610     -2.703024     -0.157116
  H      -5.648066      0.818494      1.305562
  H      -2.257329     -0.423933      0.417086
  H       0.054266      0.340022      0.080258
  H       1.970373     -0.870544      1.160147
  H      -0.800328     -3.648748      2.910106
  H      -6.764283     -4.384094      4.952221
  H      -6.778104     -4.615807      1.916365
  H      -8.263926     -4.130030      2.718329
  H      -5.669697     -1.244501      4.112158
  H      -7.478802     -5.969823      6.502729
  H      -9.198253     -7.662356      7.113098
  H     -10.599641     -8.729516      5.323905
  H      -8.586927     -6.395316      2.339847
  H      -1.099063     -3.483113      6.152217
  H      -2.252314     -5.690377      7.895873
  H      -2.150581     -3.954835      8.221362
  H      -3.946893     -2.609936      7.797229
  H       1.004067     -4.053404      4.951362
  H       3.316283     -4.814385      5.398404
  H       3.810365     -6.215423      7.426505
  H      -0.334486     -6.105146      8.525273
  N      -2.558265     -2.537830      4.861743
  H      -3.074709     -1.812557      4.361340
  H      -1.583838     -2.479044      4.550618
  H      -2.605377     -2.277334      5.848054
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359173004925
  N      -3.207948     -3.904371      2.505014
  C      -2.830732     -4.847014      1.452211
  C      -2.161818     -6.029846      2.097975
  N      -3.035205     -6.475939      3.217449
  C      -4.207048     -7.194303      2.637599
  C      -5.408812     -7.003266      3.518761
  N      -5.478748     -5.602833      3.876612
  Mo     -3.608643     -4.555722      4.394396
  N      -1.794286     -5.171828      5.095165
  C      -1.299408     -6.539514      4.906042
  C      -2.303208     -7.367521      4.142798
  H      -1.104798     -7.022503      5.877379
  H      -0.323902     -6.511224      4.387799
  H      -3.037462     -7.812277      4.823219
  H      -1.817298     -8.175552      3.571598
  H      -6.319955     -7.332295      2.999462
  H      -5.348597     -7.625575      4.433414
  H      -4.417753     -6.771177      1.649450
  H      -3.948245     -8.255881      2.507845
  H      -2.125565     -4.373878      0.749900
  H      -3.707219     -5.150955      0.850702
  H      -1.189976     -5.737321      2.510647
  H      -2.008098     -6.867167      1.397892
  C      -3.154143     -2.525935      2.000559
  C      -4.097738     -2.348880      0.776909
  C      -4.716090     -0.993786      0.525998
  S      -5.113713     -0.501587     -0.989394
  C      -4.947213      0.026498      1.613423
  O      -4.280111      0.099669      2.641828
  C      -1.721439     -2.073125      1.719693
  C      -1.445420     -0.962549      0.911582
  C      -0.131891     -0.527360      0.720940
  C       0.941533     -1.190617      1.318756
  C       0.652401     -2.300891      2.099965
  F       1.673884     -2.984217      2.688834
  C      -0.643884     -2.754351      2.309199
  C      -6.827391     -5.037935      4.069673
  C      -7.168086     -4.159711      2.837832
  C      -6.707825     -2.732456      2.957235
  S      -7.349866     -1.548866      1.937211
  C      -5.770607     -2.320784      3.915308
  O      -5.000857     -3.102137      4.620449
  C      -7.889212     -6.076960      4.384840
  C      -8.080149     -6.453017      5.720841
  C      -9.043503     -7.404979      6.058522
  C      -9.831776     -8.000391      5.071874
  C      -9.631971     -7.609542      3.752711
  F     -10.390598     -8.170106      2.778404
  C      -8.682650     -6.661785      3.387890
  C      -1.237320     -4.547335      6.328440
  C      -2.309799     -4.681396      7.419420
  C      -3.710046     -4.542013      6.825981
  S      -4.490770     -5.961564      6.260379
  C      -4.543739     -3.416706      7.301909
  O      -5.760221     -3.347104      7.244582
  C       0.158697     -5.033582      6.682067
  C       1.198542     -4.744573      5.784951
  C       2.497689     -5.183712      6.031858
  C       2.796663     -5.892580      7.200465
  C       1.757993     -6.148196      8.087985
  F       2.024325     -6.824460      9.232253
  C       0.446315     -5.744459      7.851232
  H      -3.571259     -1.847965      2.749755
  H      -4.959045     -3.017551      0.947592
  H      -3.621380     -2.689079     -0.152639
  H      -5.656876      0.823783      1.311038
  H      -2.253096     -0.420506      0.422015
  H       0.060207      0.343147      0.092483
  H       1.972743     -0.868265      1.176353
  H      -0.802934     -3.652852      2.909236
  H      -6.766854     -4.386859      4.951172
  H      -6.770995     -4.616452      1.915408
  H      -8.261034     -4.134444      2.711071
  H      -5.679264     -1.245680      4.120036
  H      -7.475154     -5.983578      6.498484
  H      -9.191601     -7.681361      7.103199
  H     -10.593973     -8.742024      5.310863
  H      -8.587422     -6.392334      2.334969
  H      -1.086555     -3.481608      6.133748
  H      -2.246887     -5.668422      7.899005
  H      -2.147092     -3.929862      8.208800
  H      -3.949175     -2.597145      7.784370
  H       0.988500     -4.175319      4.877506
  H       3.290930     -4.962690      5.315858
  H       3.806894     -6.235733      7.427201
  H      -0.315970     -5.984918      8.591835
  N      -2.561315     -2.538257      4.867445
  H      -3.088057     -1.809050      4.384049
  H      -1.591785     -2.473426      4.542414
  H      -2.595035     -2.290327      5.857407
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7479.508685602632
  N      -3.212914     -3.912701      2.499376
  C      -2.853272     -4.862035      1.445331
  C      -2.186626     -6.048760      2.088160
  N      -3.053412     -6.487133      3.215842
  C      -4.230747     -7.202706      2.642941
  C      -5.428107     -7.002318      3.526642
  N      -5.487531     -5.600905      3.880728
  Mo     -3.609372     -4.563167      4.389249
  N      -1.795231     -5.184850      5.082954
  C      -1.305721     -6.553788      4.892545
  C      -2.316412     -7.380294      4.136352
  H      -1.106933     -7.035692      5.863940
  H      -0.332794     -6.528948      4.369010
  H      -3.046565     -7.824929      4.821011
  H      -1.835327     -8.187889      3.560577
  H      -6.343449     -7.326427      3.010851
  H      -5.369212     -7.622814      4.442435
  H      -4.442308     -6.782457      1.653884
  H      -3.977728     -8.266042      2.516297
  H      -2.152738     -4.396270      0.734109
  H      -3.738204     -5.161306      0.854076
  H      -1.210003     -5.762831      2.493730
  H      -2.043413     -6.888429      1.388640
  C      -3.153116     -2.533958      1.993465
  C      -4.091125     -2.355172      0.765235
  C      -4.691588     -0.994701      0.496269
  S      -5.071905     -0.518362     -1.029143
  C      -4.915259      0.044484      1.566528
  O      -4.243401      0.138776      2.591027
  C      -1.719377     -2.077387      1.721900
  C      -1.446694     -0.971108      0.906025
  C      -0.135587     -0.529684      0.715498
  C       0.938910     -1.178332      1.326685
  C       0.651808     -2.273694      2.129161
  F       1.674168     -2.938494      2.735454
  C      -0.642651     -2.730956      2.342087
  C      -6.833449     -5.031037      4.075441
  C      -7.173856     -4.147796      2.846757
  C      -6.708025     -2.721609      2.966550
  S      -7.343628     -1.535084      1.944983
  C      -5.763279     -2.316646      3.918736
  O      -4.995802     -3.104352      4.617780
  C      -7.897036     -6.070346      4.384863
  C      -8.095569     -6.445974      5.719876
  C      -9.060537     -7.398235      6.052158
  C      -9.842312     -7.994794      5.061053
  C      -9.634341     -7.604955      3.742862
  F     -10.387293     -8.165842      2.764373
  C      -8.683320     -6.656815      3.383287
  C      -1.232960     -4.566912      6.316409
  C      -2.295878     -4.716181      7.414975
  C      -3.703802     -4.559380      6.847826
  S      -4.489284     -5.967616      6.260904
  C      -4.540258     -3.479585      7.414256
  O      -5.757270     -3.409873      7.366416
  C       0.167918     -5.043677      6.663425
  C       1.214616     -4.715301      5.787240
  C       2.522478     -5.117219      6.055204
  C       2.821608     -5.832424      7.220688
  C       1.773594     -6.133697      8.082396
  F       2.037281     -6.818949      9.221965
  C       0.455792     -5.764020      7.826722
  H      -3.568345     -1.853702      2.740393
  H      -4.960174     -3.012610      0.938243
  H      -3.613666     -2.707555     -0.159080
  H      -5.617191      0.842368      1.248245
  H      -2.255190     -0.441483      0.404207
  H       0.053805      0.333890      0.076718
  H       1.969050     -0.852163      1.185229
  H      -0.801883     -3.604660      2.975565
  H      -6.772317     -4.383839      4.959438
  H      -6.782742     -4.604285      1.921672
  H      -8.267352     -4.117814      2.725701
  H      -5.661029     -1.242699      4.122075
  H      -7.496066     -5.975456      6.500860
  H      -9.215103     -7.673829      7.096118
  H     -10.605598     -8.736643      5.295902
  H      -8.581827     -6.388002      2.330795
  H      -1.089953     -3.499227      6.131456
  H      -2.231272     -5.709530      7.880754
  H      -2.118641     -3.977411      8.213611
  H      -3.941088     -2.645627      7.865500
  H       1.003786     -4.138778      4.883681
  H       3.324906     -4.855448      5.364233
  H       3.837790     -6.146311      7.463694
  H      -0.310716     -6.034531      8.552411
  N      -2.553534     -2.543461      4.840955
  H      -3.084543     -1.814281      4.357717
  H      -1.586547     -2.480402      4.505402
  H      -2.574311     -2.287138      5.829096
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.353757887727
  N      -3.220285     -3.919667      2.489815
  C      -2.876379     -4.878884      1.436840
  C      -2.212982     -6.069127      2.079361
  N      -3.072514     -6.496122      3.215988
  C      -4.255736     -7.209803      2.651303
  C      -5.447416     -7.000954      3.538702
  N      -5.496501     -5.598603      3.887086
  Mo     -3.610325     -4.568060      4.380971
  N      -1.796158     -5.190780      5.069236
  C      -1.310957     -6.560648      4.878876
  C      -2.329657     -7.388092      4.133386
  H      -1.105599     -7.039128      5.851453
  H      -0.341554     -6.539709      4.348335
  H      -3.054986     -7.830539      4.824107
  H      -1.854174     -8.196824      3.554750
  H      -6.368140     -7.321829      3.028880
  H      -5.386640     -7.618174      4.456145
  H      -4.469391     -6.792129      1.661858
  H      -4.008445     -8.274791      2.526989
  H      -2.180227     -4.421830      0.716986
  H      -3.768775     -5.174383      0.855167
  H      -1.231750     -5.790597      2.478041
  H      -2.080564     -6.912888      1.382546
  C      -3.152637     -2.541340      1.977977
  C      -4.080204     -2.365421      0.740275
  C      -4.656858     -0.999867      0.439913
  S      -5.010950     -0.555682     -1.102337
  C      -4.863770      0.073894      1.478315
  O      -4.193489      0.196349      2.503059
  C      -1.717533     -2.076879      1.722054
  C      -1.451122     -0.974853      0.897002
  C      -0.144195     -0.522018      0.707756
  C       0.932426     -1.149073      1.336726
  C       0.649226     -2.225933      2.164857
  F       1.672850     -2.863413      2.794825
  C      -0.641821     -2.692057      2.379885
  C      -6.840264     -5.025311      4.082309
  C      -7.181898     -4.139675      2.855586
  C      -6.714947     -2.712899      2.976111
  S      -7.348405     -1.524427      1.953931
  C      -5.763286     -2.313350      3.921607
  O      -4.992818     -3.105435      4.609930
  C      -7.904835     -6.065453      4.387216
  C      -8.112524     -6.437532      5.721823
  C      -9.081358     -7.387303      6.049978
  C      -9.857197     -7.985400      5.055180
  C      -9.639167     -7.599936      3.737338
  F     -10.387666     -8.160785      2.755490
  C      -8.684206     -6.654119      3.381693
  C      -1.227688     -4.583771      6.305168
  C      -2.276016     -4.762145      7.414910
  C      -3.698131     -4.584259      6.896083
  S      -4.482861     -5.977286      6.264731
  C      -4.531919     -3.577839      7.586799
  O      -5.749614     -3.508383      7.552706
  C       0.178059     -5.053571      6.640591
  C       1.234083     -4.681581      5.791861
  C       2.547691     -5.048739      6.085667
  C       2.841129     -5.784915      7.239857
  C       1.782352     -6.137048      8.067381
  F       2.037347     -6.843884      9.195715
  C       0.461953     -5.792730      7.792791
  H      -3.565867     -1.854963      2.718068
  H      -4.958248     -3.009332      0.915672
  H      -3.597983     -2.735108     -0.174569
  H      -5.559879      0.867620      1.137666
  H      -2.261364     -0.463148      0.379057
  H       0.040354      0.332992      0.056147
  H       1.960485     -0.815159      1.198146
  H      -0.800987     -3.532891      3.052179
  H      -6.779834     -4.379974      4.967166
  H      -6.794321     -4.595406      1.928610
  H      -8.275925     -4.108543      2.739712
  H      -5.652766     -1.241341      4.125197
  H      -7.519446     -5.964364      6.505536
  H      -9.244334     -7.658896      7.093738
  H     -10.623778     -8.724815      5.287020
  H      -8.575744     -6.387690      2.329319
  H      -1.092286     -3.513134      6.141967
  H      -2.202881     -5.767545      7.852418
  H      -2.079308     -4.047930      8.231805
  H      -3.932730     -2.724299      8.000416
  H       1.025882     -4.088873      4.896413
  H       3.360950     -4.741130      5.428409
  H       3.859751     -6.075195      7.500054
  H      -0.310097     -6.098664      8.498183
  N      -2.545725     -2.541250      4.801401
  H      -3.079826     -1.809935      4.316556
  H      -1.580786     -2.480680      4.454401
  H      -2.552083     -2.272942      5.786331
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359154169439
  N      -3.214979     -3.918699      2.500026
  C      -2.859614     -4.866874      1.444443
  C      -2.188062     -6.051463      2.085942
  N      -3.051561     -6.490853      3.216206
  C      -4.227468     -7.208164      2.643242
  C      -5.425082     -7.008655      3.526387
  N      -5.485949     -5.606646      3.880371
  Mo     -3.607585     -4.569655      4.389814
  N      -1.793988     -5.187734      5.083798
  C      -1.302063     -6.555622      4.892692
  C      -2.311649     -7.383290      4.136052
  H      -1.101411     -7.037096      5.863976
  H      -0.329678     -6.528900      4.368524
  H      -3.040404     -7.830445      4.820497
  H      -1.829108     -8.188869      3.558753
  H      -6.339338     -7.333955      3.010463
  H      -5.365379     -7.629189      4.442345
  H      -4.439165     -6.787803      1.654220
  H      -3.972730     -8.271058      2.516158
  H      -2.162402     -4.400157      0.730297
  H      -3.746534     -5.167544      0.856783
  H      -1.210382     -5.763564      2.488746
  H      -2.045464     -6.890942      1.386277
  C      -3.155153     -2.541114      1.996200
  C      -4.102957     -2.354794      0.778789
  C      -4.690047     -0.986258      0.534707
  S      -5.092504     -0.482399     -0.975515
  C      -4.868026      0.037211      1.627027
  O      -4.173441      0.094361      2.638883
  C      -1.720017     -2.090862      1.714462
  C      -1.449601     -0.982177      0.900716
  C      -0.138323     -0.547257      0.697291
  C       0.939260     -1.204642      1.293208
  C       0.654779     -2.300511      2.095605
  F       1.679949     -2.973773      2.686861
  C      -0.640097     -2.750359      2.322783
  C      -6.833085     -5.034196      4.072293
  C      -7.167995     -4.150527      2.842331
  C      -6.701324     -2.725096      2.963328
  S      -7.328389     -1.540340      1.934138
  C      -5.760553     -2.321900      3.920904
  O      -4.994969     -3.111987      4.620056
  C      -7.903080     -6.068564      4.378186
  C      -8.111652     -6.438554      5.713245
  C      -9.084407     -7.383723      6.043082
  C      -9.864173     -7.978661      5.049486
  C      -9.646286     -7.594383      3.731255
  F     -10.397893     -8.153013      2.750417
  C      -8.687359     -6.653327      3.374008
  C      -1.236437     -4.569299      6.317592
  C      -2.299140     -4.720310      7.413862
  C      -3.703704     -4.565457      6.838470
  S      -4.481357     -5.983077      6.256145
  C      -4.551147     -3.489970      7.397325
  O      -5.769645     -3.434834      7.351989
  C       0.169461     -5.034501      6.663577
  C       1.217228     -4.679342      5.799240
  C       2.529803     -5.056337      6.077060
  C       2.830900     -5.783939      7.231405
  C       1.783448     -6.116465      8.079581
  F       2.049860     -6.814576      9.210736
  C       0.461843     -5.762227      7.821271
  H      -3.565097     -1.861453      2.748424
  H      -4.976323     -3.004640      0.960827
  H      -3.640899     -2.706248     -0.153606
  H      -5.582531      0.841438      1.354386
  H      -2.259958     -0.445890      0.409904
  H       0.048680      0.318186      0.060368
  H       1.969751     -0.884404      1.141276
  H      -0.797257     -3.624153      2.958010
  H      -6.774182     -4.387157      4.956587
  H      -6.774240     -4.608491      1.919210
  H      -8.261001     -4.118431      2.717586
  H      -5.655762     -1.247690      4.123986
  H      -7.514618     -5.968261      6.496339
  H      -9.247105     -7.654378      7.087106
  H     -10.633713     -8.714601      5.282476
  H      -8.578859     -6.387893      2.321364
  H      -1.102511     -3.499486      6.134862
  H      -2.236411     -5.710934      7.886874
  H      -2.122267     -3.976500      8.207776
  H      -3.962988     -2.654305      7.859271
  H       1.003244     -4.097098      4.900679
  H       3.334411     -4.768255      5.399410
  H       3.849220     -6.082499      7.477549
  H      -0.304185     -6.055527      8.538326
  N      -2.553623     -2.549250      4.839912
  H      -3.084264     -1.821659      4.358947
  H      -1.588448     -2.484050      4.502337
  H      -2.571041     -2.292238      5.828409
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.358889014638
  N      -3.211883     -3.891626      2.502297
  C      -2.825865     -4.838199      1.453858
  C      -2.156629     -6.018467      2.104521
  N      -3.030992     -6.462381      3.222728
  C      -4.200858     -7.187238      2.644418
  C      -5.403458     -6.999529      3.525071
  N      -5.478240     -5.598575      3.877587
  Mo     -3.613050     -4.542973      4.392013
  N      -1.797196     -5.147791      5.098660
  C      -1.295457     -6.512760      4.911102
  C      -2.295861     -7.347849      4.150563
  H      -1.097919     -6.991690      5.884812
  H      -0.319980     -6.481452      4.392700
  H      -3.028410     -7.793604      4.831767
  H      -1.806692     -8.155238      3.581315
  H      -6.314762     -7.334801      3.008570
  H      -5.338284     -7.617503      4.441742
  H      -4.413271     -6.766835      1.655709
  H      -3.938229     -8.248107      2.516312
  H      -2.119517     -4.364976      0.753785
  H      -3.698457     -5.146006      0.848888
  H      -1.187443     -5.723410      2.520245
  H      -1.998172     -6.857804      1.407654
  C      -3.153309     -2.514350      1.989417
  C      -4.084558     -2.346854      0.752809
  C      -4.701612     -0.995442      0.464947
  S      -5.061574     -0.540814     -1.071718
  C      -4.963699      0.054656      1.518376
  O      -4.340022      0.157037      2.573530
  C      -1.717103     -2.064907      1.721659
  C      -1.433480     -0.958744      0.909340
  C      -0.118298     -0.525069      0.727352
  C       0.949642     -1.186040      1.337574
  C       0.653053     -2.293888      2.119542
  F       1.668314     -2.974180      2.721365
  C      -0.644932     -2.746434      2.318818
  C      -6.828428     -5.040496      4.071357
  C      -7.177372     -4.166007      2.839291
  C      -6.727399     -2.735100      2.959782
  S      -7.383070     -1.551501      1.947923
  C      -5.793208     -2.319898      3.917996
  O      -5.013660     -3.097186      4.614887
  C      -7.883711     -6.083624      4.393030
  C      -8.067203     -6.456715      5.730874
  C      -9.027368     -7.409343      6.075669
  C      -9.819410     -8.008474      5.094368
  C      -9.626364     -7.620966      3.773155
  F     -10.388719     -8.185326      2.804030
  C      -8.680310     -6.672631      3.401204
  C      -1.240019     -4.537490      6.339779
  C      -2.307399     -4.696748      7.435230
  C      -3.714265     -4.549030      6.862941
  S      -4.490684     -5.962163      6.264352
  C      -4.543092     -3.428577      7.359183
  O      -5.758470     -3.348006      7.298967
  C       0.153891     -5.036381      6.679452
  C       1.199591     -4.727658      5.795042
  C       2.494345     -5.182888      6.035428
  C       2.779459     -5.944304      7.172743
  C       1.736207     -6.220426      8.047052
  F       1.989246     -6.944567      9.164672
  C       0.431281     -5.786921      7.825682
  H      -3.570413     -1.829645      2.728712
  H      -4.946075     -3.015117      0.920846
  H      -3.595518     -2.698874     -0.165714
  H      -5.683631      0.828829      1.182788
  H      -2.236835     -0.418548      0.409539
  H       0.079581      0.342086      0.096042
  H       1.982466     -0.865386      1.203059
  H      -0.809646     -3.642430      2.917365
  H      -6.768458     -4.386901      4.950827
  H      -6.777957     -4.619977      1.916473
  H      -8.270758     -4.149471      2.714957
  H      -5.711942     -1.246736      4.130419
  H      -7.459777     -5.983944      6.504186
  H      -9.170227     -7.682966      7.121829
  H     -10.579497     -8.750404      5.339111
  H      -8.590990     -6.405117      2.347296
  H      -1.085390     -3.469333      6.170311
  H      -2.235226     -5.693757      7.891648
  H      -2.142669     -3.963340      8.241912
  H      -3.943527     -2.615156      7.845842
  H       0.996803     -4.125401      4.906014
  H       3.292999     -4.946142      5.331473
  H       3.783826     -6.308723      7.388034
  H      -0.335687     -6.048255      8.554360
  N      -2.573532     -2.513035      4.859404
  H      -3.104219     -1.780200      4.377063
  H      -1.603296     -2.442527      4.530979
  H      -2.604271     -2.263484      5.848417
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.358632212543
  N      -3.209912     -3.910120      2.509940
  C      -2.853042     -4.852441      1.450502
  C      -2.177061     -6.036196      2.086482
  N      -3.040018     -6.484409      3.215257
  C      -4.214946     -7.205547      2.642724
  C      -5.415638     -7.007548      3.524336
  N      -5.479086     -5.605662      3.880103
  Mo     -3.604184     -4.567629      4.397414
  N      -1.788527     -5.183956      5.088055
  C      -1.292404     -6.550453      4.893935
  C      -2.295950     -7.378673      4.129897
  H      -1.094269     -7.034996      5.863609
  H      -0.318012     -6.518788      4.373410
  H      -3.023000     -7.834665      4.810383
  H      -1.808253     -8.177698      3.547670
  H      -6.328360     -7.333236      3.006113
  H      -5.357972     -7.628692      4.439895
  H      -4.426974     -6.787912      1.652558
  H      -3.957052     -8.267813      2.517902
  H      -2.158070     -4.380945      0.736600
  H      -3.739977     -5.153943      0.863486
  H      -1.200926     -5.744300      2.489201
  H      -2.030947     -6.872303      1.383386
  C      -3.154658     -2.531130      2.010584
  C      -4.108322     -2.345755      0.796372
  C      -4.723950     -0.987211      0.549439
  S      -5.125594     -0.492119     -0.963295
  C      -4.967835      0.027000      1.639600
  O      -4.274870      0.132464      2.647272
  C      -1.719947     -2.090691      1.722795
  C      -1.436402     -0.991902      0.901170
  C      -0.119462     -0.573065      0.698743
  C       0.949734     -1.240833      1.299422
  C       0.652338     -2.335169      2.099903
  F       1.669316     -3.020848      2.693407
  C      -0.648019     -2.768970      2.325320
  C      -6.824536     -5.033610      4.075373
  C      -7.162082     -4.142598      2.850504
  C      -6.693768     -2.718045      2.977187
  S      -7.318424     -1.526442      1.955769
  C      -5.755933     -2.319496      3.939903
  O      -4.995816     -3.115563      4.638258
  C      -7.891672     -6.069068      4.382999
  C      -8.093484     -6.440711      5.718622
  C      -9.062921     -7.388101      6.051992
  C      -9.845890     -7.983527      5.061194
  C      -9.634425     -7.597744      3.742267
  F     -10.387776     -8.158664      2.764003
  C      -8.678825     -6.654748      3.381559
  C      -1.235107     -4.562667      6.322312
  C      -2.310799     -4.689964      7.410944
  C      -3.701171     -4.553480      6.795580
  S      -4.474467     -5.986319      6.252157
  C      -4.551652     -3.435872      7.257581
  O      -5.766112     -3.371469      7.165054
  C       0.165497     -5.035758      6.675532
  C       1.217422     -4.660154      5.826447
  C       2.526388     -5.053383      6.095789
  C       2.818606     -5.819069      7.227699
  C       1.766837     -6.170284      8.064271
  F       2.025629     -6.906572      9.172795
  C       0.448290     -5.797591      7.813882
  H      -3.563402     -1.856772      2.766116
  H      -4.972494     -3.007886      0.976675
  H      -3.643418     -2.691845     -0.136892
  H      -5.679113      0.820581      1.332343
  H      -2.239857     -0.448909      0.406088
  H       0.078707      0.287552      0.058636
  H       1.984058     -0.933373      1.147055
  H      -0.815517     -3.648599      2.952627
  H      -6.761316     -4.391439      4.963383
  H      -6.771779     -4.595855      1.923687
  H      -8.255461     -4.109452      2.729062
  H      -5.652976     -1.246209      4.150837
  H      -7.491853     -5.971623      6.499337
  H      -9.219657     -7.660946      7.096337
  H     -10.612466     -8.721723      5.296766
  H      -8.574999     -6.388451      2.328638
  H      -1.093611     -3.495171      6.127742
  H      -2.257132     -5.666641      7.911490
  H      -2.148712     -3.923459      8.186398
  H      -3.971300     -2.598043      7.724110
  H       1.009457     -4.053468      4.943584
  H       3.333404     -4.752746      5.425361
  H       3.835514     -6.132235      7.466601
  H      -0.323403     -6.108509      8.517606
  N      -2.558300     -2.548985      4.865730
  H      -3.098226     -1.820644      4.394648
  H      -1.594890     -2.476434      4.522854
  H      -2.571015     -2.301885      5.856520
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.358510339505
  N      -3.212542     -3.929205      2.497413
  C      -2.853093     -4.878268      1.443358
  C      -2.187006     -6.064606      2.087715
  N      -3.053231     -6.498999      3.216940
  C      -4.230443     -7.212038      2.642402
  C      -5.425681     -7.015130      3.528956
  N      -5.486847     -5.613225      3.883164
  Mo     -3.607701     -4.574202      4.387907
  N      -1.794070     -5.190865      5.084014
  C      -1.305725     -6.561874      4.895206
  C      -2.318430     -7.389473      4.142337
  H      -1.104576     -7.042460      5.866123
  H      -0.334497     -6.538880      4.368924
  H      -3.049748     -7.828808      4.829173
  H      -1.839008     -8.201209      3.571063
  H      -6.341406     -7.342168      3.016687
  H      -5.360269     -7.635393      4.444601
  H      -4.443360     -6.785643      1.656072
  H      -3.977558     -8.274645      2.509102
  H      -2.151638     -4.412614      0.732900
  H      -3.737636     -5.177383      0.851203
  H      -1.208468     -5.780258      2.490963
  H      -2.046782     -6.905749      1.389642
  C      -3.151467     -2.550285      1.995046
  C      -4.103267     -2.362086      0.782618
  C      -4.692041     -0.992507      0.564466
  S      -5.110778     -0.461715     -0.932082
  C      -4.819666      0.019234      1.673041
  O      -4.104136      0.038288      2.670980
  C      -1.720822     -2.086728      1.710073
  C      -1.465987     -0.974065      0.896737
  C      -0.160622     -0.524221      0.688317
  C       0.926335     -1.167962      1.281384
  C       0.657176     -2.265117      2.087177
  F       1.692136     -2.922784      2.678471
  C      -0.631258     -2.732555      2.316323
  C      -6.833899     -5.039582      4.066506
  C      -7.160602     -4.166562      2.827498
  C      -6.697165     -2.739716      2.942412
  S      -7.323401     -1.564277      1.902347
  C      -5.759012     -2.328456      3.900266
  O      -4.991349     -3.110463      4.607318
  C      -7.905982     -6.071093      4.375848
  C      -8.120697     -6.431602      5.712627
  C      -9.098907     -7.370015      6.045338
  C      -9.878359     -7.967580      5.053007
  C      -9.654462     -7.592731      3.733160
  F     -10.406290     -8.153290      2.753585
  C      -8.690171     -6.658199      3.373061
  C      -1.236258     -4.561130      6.314301
  C      -2.298960     -4.710668      7.410452
  C      -3.706541     -4.562646      6.840149
  S      -4.482517     -5.982502      6.259762
  C      -4.549012     -3.478032      7.386307
  O      -5.767468     -3.419906      7.343939
  C       0.170664     -5.020184      6.667958
  C       1.219830     -4.671032      5.802664
  C       2.530109     -5.059853      6.077622
  C       2.826378     -5.795092      7.228691
  C       1.778109     -6.117821      8.079644
  F       2.041081     -6.819732      9.209221
  C       0.459491     -5.749996      7.825321
  H      -3.563244     -1.871524      2.749218
  H      -4.974104     -3.016306      0.963512
  H      -3.645378     -2.700978     -0.156326
  H      -5.526040      0.840911      1.432791
  H      -2.284707     -0.447104      0.409411
  H       0.014187      0.342586      0.049812
  H       1.952277     -0.834796      1.126374
  H      -0.775930     -3.605818      2.954929
  H      -6.778129     -4.384747      4.945028
  H      -6.757489     -4.630623      1.911262
  H      -8.252393     -4.138000      2.692252
  H      -5.656553     -1.252043      4.094523
  H      -7.525748     -5.957343      6.494760
  H      -9.267107     -7.632298      7.090625
  H     -10.652834     -8.697623      5.288214
  H      -8.577365     -6.399574      2.319188
  H      -1.103521     -3.491550      6.126048
  H      -2.230016     -5.701336      7.882545
  H      -2.125801     -3.966441      8.204212
  H      -3.956311     -2.646417      7.850275
  H       1.009560     -4.084051      4.906443
  H       3.335379     -4.779574      5.397622
  H       3.842574     -6.104511      7.471808
  H      -0.308181     -6.038060      8.542791
  N      -2.548245     -2.559496      4.840979
  H      -3.076619     -1.827054      4.367355
  H      -1.583842     -2.498652      4.501927
  H      -2.563113     -2.310040      5.831603
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7407.621327380035
  N      -3.214485     -3.902045      2.497469
  C      -2.849960     -4.849604      1.443797
  C      -2.179156     -6.032823      2.087481
  N      -3.045986     -6.475375      3.213794
  C      -4.219061     -7.197723      2.640170
  C      -5.418507     -7.003020      3.522864
  N      -5.485994     -5.601199      3.876050
  Mo     -3.614324     -4.554855      4.386181
  N      -1.798041     -5.166240      5.082899
  C      -1.301634     -6.533029      4.894183
  C      -2.304845     -7.365015      4.134195
  H      -1.104377     -7.013693      5.866479
  H      -0.326707     -6.503485      4.374603
  H      -3.033227     -7.816343      4.816238
  H      -1.816852     -8.167886      3.557652
  H      -6.331569     -7.332954      3.007338
  H      -5.356030     -7.622252      4.439232
  H      -4.431835     -6.779232      1.650609
  H      -3.959860     -8.259666      2.514364
  H      -2.150236     -4.380818      0.733577
  H      -3.733004     -5.152264      0.851440
  H      -1.204477     -5.741935      2.494599
  H      -2.030780     -6.871769      1.388228
  C      -3.146698     -2.524123      1.992308
  C      -4.082218     -2.339680      0.763007
  C      -4.680563     -0.977570      0.494982
  S      -5.051105     -0.496293     -1.031055
  C      -4.919641      0.056461      1.567491
  O      -4.277540      0.136825      2.612244
  C      -1.708053     -2.084064      1.721281
  C      -1.421037     -0.977523      0.910684
  C      -0.104230     -0.552439      0.722206
  C       0.962118     -1.221260      1.326092
  C       0.661585     -2.322820      2.115072
  F       1.675842     -3.009687      2.710154
  C      -0.638811     -2.764353      2.325506
  C      -6.834399     -5.037763      4.074050
  C      -7.184405     -4.157443      2.845857
  C      -6.725621     -2.728918      2.963198
  S      -7.374744     -1.545145      1.947237
  C      -5.781239     -2.319261      3.913993
  O      -5.010150     -3.103803      4.612699
  C      -7.893350     -6.079149      4.391991
  C      -8.082833     -6.450761      5.729434
  C      -9.044387     -7.403203      6.070926
  C      -9.831973     -8.003542      5.086743
  C      -9.633151     -7.617382      3.766037
  F     -10.391521     -8.182495      2.794166
  C      -8.685604     -6.669273      3.397304
  C      -1.239654     -4.549621      6.318348
  C      -2.306130     -4.697215      7.414339
  C      -3.711184     -4.551846      6.837622
  S      -4.485927     -5.970249      6.255017
  C      -4.554583     -3.461312      7.372674
  O      -5.772924     -3.408158      7.338092
  C       0.159943     -5.031071      6.665524
  C       1.213205     -4.673931      5.809001
  C       2.518120     -5.086732      6.072804
  C       2.806261     -5.848812      7.209208
  C       1.753223     -6.179134      8.052670
  F       2.007145     -6.910215      9.165689
  C       0.438660     -5.792490      7.804893
  H      -3.557549     -1.842287      2.739912
  H      -4.952905     -2.995440      0.934248
  H      -3.604841     -2.692329     -0.161265
  H      -5.648864      0.834944      1.262035
  H      -2.222643     -0.432490      0.414614
  H       0.096130      0.314080      0.090807
  H       1.996626     -0.908909      1.185374
  H      -0.808037     -3.650421      2.940044
  H      -6.772243     -4.388794      4.956759
  H      -6.794923     -4.612805      1.919570
  H      -8.278608     -4.133385      2.729802
  H      -5.685543     -1.244971      4.119340
  H      -7.478352     -5.977491      6.505016
  H      -9.191633     -7.675951      7.116691
  H     -10.592884     -8.745482      5.328872
  H      -8.591457     -6.403244      2.343414
  H      -1.093605     -3.481951      6.135002
  H      -2.239038     -5.686312      7.888573
  H      -2.136233     -3.951130      8.207916
  H      -3.963681     -2.638802      7.854351
  H       1.008967     -4.066773      4.924485
  H       3.326072     -4.803699      5.396761
  H       3.819358     -6.175191      7.445336
  H      -0.332981     -6.089318      8.514577
  N      -2.572510     -2.528694      4.848973
  H      -3.117794     -1.799835      4.382844
  H      -1.611114     -2.453785      4.500110
  H      -2.579390     -2.281081      5.839513
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.353161064480
  N      -3.211733     -3.864524      2.510113
  C      -2.834479     -4.802394      1.453724
  C      -2.155560     -5.982367      2.091476
  N      -3.024008     -6.440981      3.211912
  C      -4.193778     -7.169633      2.634657
  C      -5.396890     -6.986409      3.518307
  N      -5.474957     -5.586496      3.879180
  Mo     -3.611915     -4.532433      4.396299
  N      -1.792477     -5.145474      5.092892
  C      -1.284724     -6.503244      4.896720
  C      -2.278316     -7.334439      4.124822
  H      -1.087919     -6.989388      5.867883
  H      -0.307021     -6.460811      4.382083
  H      -3.005547     -7.797769      4.799749
  H      -1.783170     -8.128027      3.541362
  H      -6.307628     -7.320871      3.001477
  H      -5.330566     -7.608884      4.431972
  H      -4.409649     -6.749591      1.646883
  H      -3.926588     -8.229136      2.505244
  H      -2.136923     -4.322339      0.748370
  H      -3.712710     -5.109593      0.857085
  H      -1.185858     -5.684050      2.503592
  H      -1.997069     -6.815439      1.386892
  C      -3.152720     -2.488579      2.000220
  C      -4.075598     -2.318731      0.749705
  C      -4.726905     -0.991085      0.372269
  S      -5.041922     -0.660066     -1.206538
  C      -5.111997      0.133135      1.313060
  O      -4.575876      0.386529      2.390993
  C      -1.710974     -2.069179      1.737092
  C      -1.391015     -0.973149      0.925280
  C      -0.062625     -0.577502      0.753265
  C       0.981284     -1.271152      1.370535
  C       0.646963     -2.370102      2.150443
  F       1.638335     -3.084939      2.752728
  C      -0.665250     -2.780113      2.345457
  C      -6.823147     -5.029347      4.089094
  C      -7.196959     -4.129251      2.880654
  C      -6.747625     -2.699237      3.022333
  S      -7.414241     -1.488598      2.051778
  C      -5.798673     -2.302613      3.969936
  O      -5.018283     -3.095359      4.643302
  C      -7.869036     -6.080872      4.407920
  C      -8.033383     -6.469231      5.743612
  C      -8.980739     -7.434521      6.089251
  C      -9.778527     -8.030437      5.110684
  C      -9.604502     -7.627141      3.791294
  F     -10.371978     -8.189170      2.824834
  C      -8.671498     -6.666461      3.418595
  C      -1.233552     -4.557366      6.337962
  C      -2.306572     -4.709719      7.433530
  C      -3.705414     -4.552247      6.842819
  S      -4.479399     -5.965895      6.252514
  C      -4.547621     -3.449554      7.359754
  O      -5.764452     -3.393697      7.321082
  C       0.155338     -5.069155      6.673351
  C       1.215797     -4.711468      5.826826
  C       2.511928     -5.155510      6.082130
  C       2.784139     -5.949788      7.200600
  C       1.723196     -6.280833      8.035485
  F       1.960840     -7.043943      9.130432
  C       0.416405     -5.863367      7.794630
  H      -3.563529     -1.810650      2.740019
  H      -4.933392     -2.989683      0.914865
  H      -3.562295     -2.690668     -0.148074
  H      -5.864211      0.815370      0.867910
  H      -2.173292     -0.410873      0.418095
  H       0.164929      0.284079      0.124198
  H       2.024463     -0.983633      1.241629
  H      -0.862280     -3.671986      2.944073
  H      -6.753496     -4.392639      4.981035
  H      -6.818237     -4.562500      1.939751
  H      -8.293191     -4.112083      2.781722
  H      -5.711875     -1.234464      4.201441
  H      -7.418533     -6.000962      6.514669
  H      -9.107763     -7.721752      7.133769
  H     -10.528085     -8.782747      5.356125
  H      -8.596153     -6.387562      2.366460
  H      -1.075479     -3.491070      6.171325
  H      -2.251732     -5.702928      7.897994
  H      -2.135385     -3.972060      8.236570
  H      -3.958704     -2.641849      7.866965
  H       1.024376     -4.080813      4.955148
  H       3.326669     -4.874059      5.413160
  H       3.791199     -6.300998      7.429489
  H      -0.363367     -6.162368      8.494798
  N      -2.588795     -2.495357      4.871875
  H      -3.139123     -1.761828      4.402823
  H      -1.624802     -2.407878      4.525164
  H      -2.600365     -2.252255      5.861999
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.357580816449
  N      -3.215992     -3.921794      2.493484
  C      -2.859378     -4.874466      1.439824
  C      -2.193758     -6.060498      2.085699
  N      -3.059568     -6.493858      3.214522
  C      -4.234892     -7.212005      2.643344
  C      -5.431442     -7.011803      3.526094
  N      -5.493120     -5.609584      3.875636
  Mo     -3.616441     -4.566739      4.383038
  N      -1.801468     -5.177783      5.078480
  C      -1.312341     -6.550845      4.891543
  C      -2.321179     -7.382550      4.137354
  H      -1.115286     -7.029935      5.863318
  H      -0.339117     -6.528461      4.369048
  H      -3.050048     -7.827951      4.823010
  H      -1.837646     -8.189851      3.563415
  H      -6.346189     -7.339187      3.011666
  H      -5.370081     -7.629716      4.443479
  H      -4.446535     -6.794035      1.652952
  H      -3.980334     -8.275221      2.519117
  H      -2.157937     -4.412731      0.727283
  H      -3.745314     -5.173280      0.849567
  H      -1.216286     -5.774536      2.490046
  H      -2.051545     -6.902479      1.389176
  C      -3.141160     -2.541054      1.994702
  C      -4.085169     -2.345196      0.782356
  C      -4.644275     -0.966103      0.584705
  S      -5.055620     -0.394488     -0.898248
  C      -4.790327      0.000343      1.727143
  O      -4.075190     -0.014829      2.721789
  C      -1.702748     -2.091312      1.715296
  C      -1.435951     -0.979322      0.905246
  C      -0.126178     -0.538626      0.703492
  C       0.954115     -1.194970      1.294636
  C       0.675062     -2.300033      2.086066
  F       1.704070     -2.973353      2.671336
  C      -0.618095     -2.758363      2.309215
  C      -6.841602     -5.045600      4.068947
  C      -7.180807     -4.176047      2.831749
  C      -6.720431     -2.748157      2.935354
  S      -7.369760     -1.583963      1.896645
  C      -5.776863     -2.329278      3.887564
  O      -5.008413     -3.109535      4.600414
  C      -7.906458     -6.083217      4.386251
  C      -8.108877     -6.448150      5.723961
  C      -9.076497     -7.395652      6.061755
  C      -9.857720     -7.998144      5.073813
  C      -9.646285     -7.618969      3.753271
  F     -10.398696     -8.185871      2.777731
  C      -8.692427     -6.675679      3.388130
  C      -1.245235     -4.543211      6.309244
  C      -2.312051     -4.678606      7.401657
  C      -3.715021     -4.544208      6.818117
  S      -4.490940     -5.970990      6.255561
  C      -4.560471     -3.446060      7.330744
  O      -5.778564     -3.389260      7.276782
  C       0.158646     -5.008986      6.665692
  C       1.206277     -4.651431      5.802723
  C       2.515728     -5.047139      6.067759
  C       2.813527     -5.793767      7.210411
  C       1.767094     -6.124621      8.060659
  F       2.032443     -6.840360      9.180930
  C       0.447610     -5.753450      7.813463
  H      -3.550111     -1.857498      2.750730
  H      -4.964436     -2.991486      0.958082
  H      -3.635847     -2.685972     -0.159549
  H      -5.496871      0.829113      1.510592
  H      -2.249816     -0.442811      0.418862
  H       0.057249      0.331195      0.071627
  H       1.983096     -0.869258      1.143660
  H      -0.769370     -3.643694      2.928229
  H      -6.783656     -4.391218      4.947296
  H      -6.785894     -4.641824      1.912753
  H      -8.273851     -4.150875      2.707958
  H      -5.678573     -1.250729      4.078418
  H      -7.510417     -5.972890      6.502361
  H      -9.233911     -7.662569      7.107570
  H     -10.623403     -8.736175      5.312915
  H      -8.588553     -6.414932      2.333880
  H      -1.103702     -3.475124      6.112582
  H      -2.243858     -5.660579      7.891810
  H      -2.145958     -3.920166      8.182721
  H      -3.971409     -2.609627      7.790820
  H       0.993920     -4.056993      4.912398
  H       3.317737     -4.762922      5.385322
  H       3.829638     -6.107479      7.447176
  H      -0.319737     -6.049097      8.528460
  N      -2.562952     -2.547909      4.842675
  H      -3.103473     -1.821128      4.381332
  H      -1.602919     -2.479899      4.493292
  H      -2.567967     -2.300710      5.834476
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.358069779919
  N      -3.209757     -3.927563      2.515132
  C      -2.850574     -4.870941      1.457156
  C      -2.181984     -6.059152      2.094853
  N      -3.047260     -6.500462      3.223356
  C      -4.224796     -7.211280      2.645212
  C      -5.420606     -7.019922      3.534031
  N      -5.483490     -5.619172      3.896197
  Mo     -3.605630     -4.581100      4.402966
  N      -1.789284     -5.202430      5.093002
  C      -1.301069     -6.571074      4.904492
  C      -2.313341     -7.394388      4.147154
  H      -1.101560     -7.053620      5.875648
  H      -0.328668     -6.547169      4.379933
  H      -3.046074     -7.834382      4.832004
  H      -1.834665     -8.205493      3.574157
  H      -6.335998     -7.345346      3.020590
  H      -5.354106     -7.644785      4.446518
  H      -4.439101     -6.778249      1.662231
  H      -3.970825     -8.272673      2.504215
  H      -2.150935     -4.400873      0.747427
  H      -3.735618     -5.168989      0.865402
  H      -1.203036     -5.776243      2.497491
  H      -2.042612     -6.896627      1.391913
  C      -3.151273     -2.547015      2.016696
  C      -4.109836     -2.358829      0.803227
  C      -4.731733     -1.005455      0.516065
  S      -5.155261     -0.589163     -1.014833
  C      -4.893065      0.104871      1.528575
  O      -4.162729      0.283906      2.499797
  C      -1.723666     -2.082652      1.729218
  C      -1.466066     -0.972212      0.913931
  C      -0.159611     -0.525452      0.705572
  C       0.924924     -1.167368      1.305767
  C       0.651534     -2.256861      2.120950
  F       1.683680     -2.908922      2.723462
  C      -0.637744     -2.721708      2.347987
  C      -6.829658     -5.039888      4.072130
  C      -7.149266     -4.160979      2.834143
  C      -6.686278     -2.734689      2.963241
  S      -7.294324     -1.544836      1.929849
  C      -5.755614     -2.332136      3.928939
  O      -4.987279     -3.117323      4.628381
  C      -7.904985     -6.069012      4.373359
  C      -8.126384     -6.430065      5.708732
  C      -9.110231     -7.364498      6.036479
  C      -9.888619     -7.957029      5.040340
  C      -9.658445     -7.580883      3.721781
  F     -10.410352     -8.135189      2.738659
  C      -8.688842     -6.650113      3.366640
  C      -1.226922     -4.576806      6.320212
  C      -2.286820     -4.730868      7.421933
  C      -3.696205     -4.579153      6.851983
  S      -4.472882     -5.997320      6.271018
  C      -4.538222     -3.488947      7.392178
  O      -5.754952     -3.422396      7.336052
  C       0.182490     -5.032253      6.664944
  C       1.227624     -4.677808      5.797460
  C       2.539158     -5.066875      6.066087
  C       2.838991     -5.814598      7.207736
  C       1.794524     -6.142890      8.061475
  F       2.061622     -6.854020      9.184177
  C       0.475776     -5.768456      7.817406
  H      -3.561065     -1.878158      2.772566
  H      -4.977565     -3.012157      0.996963
  H      -3.645430     -2.717911     -0.125571
  H      -5.644328      0.859406      1.215842
  H      -2.282183     -0.446135      0.422099
  H       0.017879      0.337427      0.062416
  H       1.951734     -0.836092      1.152638
  H      -0.786015     -3.584915      3.000331
  H      -6.776515     -4.386678      4.952663
  H      -6.740260     -4.619487      1.917964
  H      -8.240334     -4.131958      2.692118
  H      -5.650423     -1.257843      4.128174
  H      -7.533538     -5.957787      6.494047
  H      -9.284401     -7.626578      7.080825
  H     -10.667760     -8.683315      5.271682
  H      -8.572061     -6.389042      2.313750
  H      -1.099702     -3.507606      6.133374
  H      -2.219517     -5.722643      7.890720
  H      -2.109225     -3.990073      8.218951
  H      -3.945131     -2.652664      7.846424
  H       1.013754     -4.083877      4.906491
  H       3.342682     -4.781838      5.385957
  H       3.855941     -6.127379      7.443084
  H      -0.289562     -6.061119      8.535495
  N      -2.548603     -2.565041      4.862505
  H      -3.093641     -1.828773      4.403767
  H      -1.590605     -2.493781      4.503531
  H      -2.544389     -2.326383      5.854974
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359063577427
  N      -3.212900     -3.890445      2.503790
  C      -2.840590     -4.834190      1.449368
  C      -2.167493     -6.015822      2.092445
  N      -3.036299     -6.462507      3.215200
  C      -4.208242     -7.186287      2.640115
  C      -5.407268     -6.999058      3.525449
  N      -5.480744     -5.598286      3.880609
  Mo     -3.612982     -4.544970      4.392625
  N      -1.794576     -5.155286      5.089829
  C      -1.295131     -6.520413      4.897625
  C      -2.295845     -7.352657      4.134653
  H      -1.097685     -7.003079      5.868983
  H      -0.319819     -6.486992      4.378697
  H      -3.024892     -7.805452      4.815004
  H      -1.806400     -8.154474      3.557843
  H      -6.320079     -7.333502      3.012062
  H      -5.338555     -7.618643      4.440954
  H      -4.424064     -6.764653      1.652608
  H      -3.945799     -8.246896      2.509847
  H      -2.140278     -4.361341      0.742427
  H      -3.720334     -5.139256      0.853529
  H      -1.194911     -5.722122      2.502014
  H      -2.014954     -6.853341      1.392260
  C      -3.152416     -2.513259      1.997593
  C      -4.086166     -2.338869      0.765750
  C      -4.694763     -0.985317      0.476345
  S      -5.071322     -0.536582     -1.058244
  C      -4.951454      0.069687      1.524142
  O      -4.294679      0.201403      2.551863
  C      -1.713530     -2.076460      1.723789
  C      -1.421413     -0.977637      0.905234
  C      -0.102339     -0.559309      0.716020
  C       0.960657     -1.229314      1.325142
  C       0.655180     -2.327453      2.117243
  F       1.666253     -3.017273      2.715670
  C      -0.647443     -2.761685      2.328550
  C      -6.829864     -5.039252      4.078296
  C      -7.185246     -4.154776      2.854523
  C      -6.737107     -2.724115      2.980440
  S      -7.402012     -1.537210      1.979250
  C      -5.791472     -2.314727      3.930489
  O      -5.013798     -3.099090      4.623577
  C      -7.884648     -6.084522      4.396084
  C      -8.069691     -6.460064      5.733047
  C      -9.027669     -7.416103      6.074586
  C      -9.815992     -8.016160      5.090848
  C      -9.621487     -7.626194      3.770591
  F     -10.380149     -8.191627      2.799120
  C      -8.677531     -6.674560      3.401861
  C      -1.237007     -4.547828      6.330621
  C      -2.309354     -4.689392      7.422751
  C      -3.707719     -4.541757      6.830180
  S      -4.483614     -5.963790      6.258117
  C      -4.547352     -3.429420      7.325816
  O      -5.763706     -3.363140      7.265836
  C       0.156105     -5.045577      6.676135
  C       1.211481     -4.689962      5.822143
  C       2.512101     -5.119212      6.078889
  C       2.792579     -5.900568      7.203496
  C       1.737709     -6.228320      8.046289
  F       1.986065     -6.976363      9.149227
  C       0.426525     -5.822570      7.806781
  H      -3.564688     -1.833579      2.746669
  H      -4.953424     -2.999568      0.934955
  H      -3.603585     -2.697983     -0.153353
  H      -5.697912      0.824068      1.199714
  H      -2.220245     -0.432200      0.404851
  H       0.102469      0.302518      0.079689
  H       1.996602     -0.922318      1.183109
  H      -0.820383     -3.648304      2.941262
  H      -6.768092     -4.393076      4.963233
  H      -6.792824     -4.601617      1.925316
  H      -8.279551     -4.138126      2.738728
  H      -5.702658     -1.240516      4.141939
  H      -7.464257     -5.987321      6.508194
  H      -9.171351     -7.692128      7.119988
  H     -10.574040     -8.761036      5.332943
  H      -8.586615     -6.405561      2.348461
  H      -1.081179     -3.481207      6.151952
  H      -2.250894     -5.678550      7.897479
  H      -2.142461     -3.943091      8.216893
  H      -3.956140     -2.608388      7.809516
  H       1.012995     -4.070181      4.945201
  H       3.320836     -4.837786      5.402814
  H       3.802133     -6.242427      7.433156
  H      -0.349736     -6.117044      8.513047
  N      -2.578435     -2.514866      4.861140
  H      -3.124935     -1.784077      4.399202
  H      -1.617307     -2.434196      4.511531
  H      -2.586392     -2.273619      5.852949
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.357831108907
  N      -3.209879     -3.916198      2.499721
  C      -2.837332     -4.858935      1.445732
  C      -2.168891     -6.041973      2.091378
  N      -3.040425     -6.481503      3.214916
  C      -4.217169     -7.194864      2.638221
  C      -5.410565     -7.008831      3.530808
  N      -5.479435     -5.608441      3.888765
  Mo     -3.605239     -4.560311      4.391792
  N      -1.789070     -5.176541      5.086448
  C      -1.299065     -6.546453      4.896578
  C      -2.308680     -7.373768      4.139508
  H      -1.099582     -7.028028      5.867484
  H      -0.326624     -6.520252      4.372228
  H      -3.042049     -7.813707      4.823629
  H      -1.827894     -8.185247      3.569043
  H      -6.326890     -7.342322      3.023566
  H      -5.334127     -7.629580      4.444946
  H      -4.435642     -6.762092      1.656108
  H      -3.960583     -8.255470      2.496253
  H      -2.134279     -4.386547      0.740925
  H      -3.716137     -5.162137      0.847425
  H      -1.193522     -5.752963      2.498699
  H      -2.022566     -6.881620      1.392663
  C      -3.167531     -2.541173      1.993016
  C      -4.109381     -2.371338      0.771163
  C      -4.712258     -1.011347      0.557072
  S      -5.088145     -0.448698     -0.940228
  C      -4.859575     -0.025004      1.682707
  O      -4.184776     -0.063171      2.705536
  C      -1.736400     -2.083705      1.707711
  C      -1.467696     -0.985300      0.880734
  C      -0.156528     -0.550030      0.676189
  C       0.921110     -1.196618      1.284266
  C       0.637834     -2.282334      2.100863
  F       1.663512     -2.946713      2.702659
  C      -0.656738     -2.732947      2.328879
  C      -6.826342     -5.036374      4.065650
  C      -7.157414     -4.156042      2.832328
  C      -6.706564     -2.726718      2.960461
  S      -7.340666     -1.546037      1.931963
  C      -5.767933     -2.318154      3.918886
  O      -4.995615     -3.102288      4.619668
  C      -7.894289     -6.071258      4.376041
  C      -8.102475     -6.434363      5.713092
  C      -9.077476     -7.375023      6.048509
  C      -9.859892     -7.972503      5.058468
  C      -9.641725     -7.595781      3.738141
  F     -10.395798     -8.157177      2.760854
  C      -8.680600     -6.659020      3.375411
  C      -1.233358     -4.556986      6.321724
  C      -2.304707     -4.696985      7.410578
  C      -3.701570     -4.542509      6.815333
  S      -4.478362     -5.970734      6.256770
  C      -4.545457     -3.443510      7.328669
  O      -5.763231     -3.387221      7.276069
  C       0.166261     -5.033711      6.674642
  C       1.215786     -4.688540      5.808947
  C       2.523238     -5.087868      6.078747
  C       2.815110     -5.834604      7.223261
  C       1.766021     -6.155107      8.074869
  F       2.026281     -6.868297      9.198077
  C       0.449762     -5.772967      7.827125
  H      -3.586312     -1.865140      2.748480
  H      -4.972465     -3.039841      0.932444
  H      -3.633012     -2.701307     -0.161773
  H      -5.535194      0.820878      1.439500
  H      -2.278601     -0.457606      0.381243
  H       0.030497      0.306785      0.027796
  H       1.951016     -0.875670      1.129752
  H      -0.813297     -3.602382      2.971496
  H      -6.770754     -4.385312      4.947144
  H      -6.748954     -4.608632      1.912570
  H      -8.249087     -4.135505      2.695269
  H      -5.672971     -1.241717      4.122077
  H      -7.504917     -5.960060      6.493451
  H      -9.240722     -7.639326      7.094067
  H     -10.631972     -8.704404      5.295742
  H      -8.571657     -6.399514      2.321409
  H      -1.091471     -3.488793      6.135509
  H      -2.252496     -5.688005      7.883806
  H      -2.132962     -3.952862      8.204862
  H      -3.956360     -2.617369      7.806380
  H       1.009603     -4.092673      4.917799
  H       3.328322     -4.806885      5.398250
  H       3.829429     -6.154603      7.462055
  H      -0.320924     -6.058251      8.542817
  N      -2.562980     -2.537832      4.847691
  H      -3.105619     -1.806852      4.389582
  H      -1.604510     -2.461427      4.494631
  H      -2.566593     -2.299979      5.840864
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359540167090
  N      -3.210437     -3.912643      2.503522
  C      -2.843338     -4.859176      1.449342
  C      -2.176051     -6.044621      2.093468
  N      -3.044704     -6.485011      3.218527
  C      -4.219518     -7.202852      2.643541
  C      -5.416497     -7.011126      3.530078
  N      -5.484088     -5.609377      3.883412
  Mo     -3.611280     -4.563531      4.392224
  N      -1.795017     -5.176012      5.088168
  C      -1.301309     -6.544646      4.899993
  C      -2.307719     -7.374972      4.141909
  H      -1.103561     -7.025452      5.871814
  H      -0.327398     -6.517516      4.378509
  H      -3.038241     -7.820529      4.825530
  H      -1.823100     -8.182312      3.568755
  H      -6.330808     -7.342793      3.018041
  H      -5.348308     -7.630136      4.446134
  H      -4.434172     -6.777967      1.657047
  H      -3.962080     -8.264438      2.510781
  H      -2.140741     -4.390220      0.742320
  H      -3.724657     -5.160065      0.853483
  H      -1.200774     -5.756766      2.501171
  H      -2.029561     -6.883893      1.394201
  C      -3.148295     -2.532072      2.001351
  C      -4.093329     -2.347848      0.780986
  C      -4.697900     -0.987047      0.528229
  S      -5.099001     -0.499587     -0.988142
  C      -4.917237      0.042210      1.609081
  O      -4.238349      0.128321      2.628699
  C      -1.713391     -2.081778      1.720685
  C      -1.440648     -0.973449      0.907674
  C      -0.128524     -0.538563      0.708817
  C       0.947233     -1.198263      1.305434
  C       0.661092     -2.301229      2.097689
  F       1.685021     -2.977885      2.687610
  C      -0.634144     -2.753627      2.317163
  C      -6.831453     -5.039804      4.067794
  C      -7.165606     -4.166033      2.830884
  C      -6.707424     -2.737577      2.948084
  S      -7.342016     -1.558626      1.917771
  C      -5.772693     -2.325904      3.907980
  O      -5.003965     -3.108224      4.612507
  C      -7.898167     -6.074236      4.383806
  C      -8.099970     -6.437478      5.721791
  C      -9.070215     -7.381749      6.061269
  C      -9.854405     -7.982288      5.074499
  C      -9.643268     -7.604612      3.753283
  F     -10.398251     -8.169912      2.778886
  C      -8.686947     -6.664542      3.386527
  C      -1.236684     -4.551228      6.320547
  C      -2.302831     -4.697999      7.416456
  C      -3.708817     -4.554928      6.839037
  S      -4.484486     -5.976167      6.262296
  C      -4.549172     -3.453846      7.356839
  O      -5.765854     -3.386216      7.297987
  C       0.165009     -5.025263      6.670268
  C       1.217715     -4.661701      5.815739
  C       2.523470     -5.072688      6.078670
  C       2.810981     -5.844832      7.207325
  C       1.759324     -6.180486      8.049586
  F       2.014764     -6.918963      9.157273
  C       0.444695     -5.790717      7.806640
  H      -3.557405     -1.855248      2.754696
  H      -4.960574     -3.008559      0.954254
  H      -3.622291     -2.693460     -0.149212
  H      -5.629616      0.837046      1.305825
  H      -2.250423     -0.434116      0.418452
  H       0.060465      0.329085      0.075477
  H       1.978087     -0.877403      1.157101
  H      -0.791375     -3.640069      2.933854
  H      -6.773514     -4.384815      4.946480
  H      -6.763091     -4.625995      1.912376
  H      -8.257953     -4.142794      2.699109
  H      -5.677612     -1.250617      4.109079
  H      -7.499023     -5.963121      6.499342
  H      -9.227391     -7.647440      7.107411
  H     -10.622203     -8.717653      5.314949
  H      -8.583268     -6.404648      2.332002
  H      -1.094940     -3.482779      6.132650
  H      -2.234610     -5.687239      7.890519
  H      -2.133977     -3.951738      8.209709
  H      -3.955376     -2.622790      7.820202
  H       1.013129     -4.049403      4.934890
  H       3.330673     -4.785000      5.404004
  H       3.823578     -6.173064      7.440630
  H      -0.327809     -6.091441      8.513779
  N      -2.562053     -2.542596      4.858843
  H      -3.108256     -1.808492      4.403748
  H      -1.602944     -2.468164      4.503584
  H      -2.561328     -2.304820      5.851860
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359446029917
  N      -3.212846     -3.906519      2.503762
  C      -2.849369     -4.851662      1.448162
  C      -2.177395     -6.035369      2.089317
  N      -3.042556     -6.477918      3.217144
  C      -4.217945     -7.197208      2.644300
  C      -5.413243     -7.006704      3.533722
  N      -5.481557     -5.604921      3.887407
  Mo     -3.608285     -4.557795      4.393488
  N      -1.790496     -5.172329      5.085887
  C      -1.295450     -6.539091      4.894527
  C      -2.301541     -7.369262      4.136185
  H      -1.095315     -7.021057      5.865471
  H      -0.322204     -6.508935      4.371646
  H      -3.029573     -7.818796      4.819811
  H      -1.816289     -8.173511      3.559220
  H      -6.328393     -7.339452      3.023967
  H      -5.342056     -7.625645      4.449626
  H      -4.435308     -6.772520      1.658360
  H      -3.959305     -8.258396      2.510986
  H      -2.150796     -4.381187      0.737688
  H      -3.733069     -5.154009      0.856660
  H      -1.201277     -5.745512      2.493473
  H      -2.032106     -6.874121      1.389165
  C      -3.156303     -2.528570      1.999116
  C      -4.100023     -2.349180      0.775738
  C      -4.708817     -0.991597      0.508506
  S      -5.085644     -0.514499     -1.017572
  C      -4.916290      0.058289      1.572297
  O      -4.260887      0.137357      2.608092
  C      -1.722118     -2.080225      1.718581
  C      -1.444532     -0.981326      0.894795
  C      -0.130747     -0.550365      0.698040
  C       0.941063     -1.204066      1.309065
  C       0.649152     -2.294745      2.116327
  F       1.669055     -2.965308      2.720913
  C      -0.647975     -2.741353      2.335763
  C      -6.828720     -5.036673      4.075963
  C      -7.169106     -4.154703      2.845821
  C      -6.712984     -2.725856      2.969611
  S      -7.352636     -1.540068      1.950562
  C      -5.772884     -2.318625      3.925613
  O      -5.003147     -3.105410      4.622980
  C      -7.891467     -6.075912      4.387605
  C      -8.090890     -6.445256      5.724202
  C      -9.056685     -7.395306      6.060327
  C      -9.838258     -7.995797      5.071442
  C      -9.628980     -7.612465      3.751498
  F     -10.381497     -8.177698      2.775158
  C      -8.677082     -6.666683      3.388071
  C      -1.230362     -4.556398      6.320664
  C      -2.301645     -4.688519      7.414186
  C      -3.701100     -4.543469      6.822714
  S      -4.476529     -5.969526      6.261684
  C      -4.545549     -3.440311      7.329217
  O      -5.763116     -3.384861      7.280826
  C       0.165511     -5.044360      6.671887
  C       1.222380     -4.684455      5.821456
  C       2.525870     -5.098740      6.089323
  C       2.807808     -5.868481      7.221558
  C       1.751124     -6.202550      8.059174
  F       2.000334     -6.940255      9.168938
  C       0.437963     -5.811875      7.808859
  H      -3.565953     -1.851136      2.751081
  H      -4.966810     -3.008928      0.951004
  H      -3.625080     -2.699642     -0.150766
  H      -5.640631      0.842290      1.269574
  H      -2.250685     -0.448350      0.392959
  H       0.062910      0.308640      0.054398
  H       1.973202     -0.886848      1.161977
  H      -0.811223     -3.615412      2.969678
  H      -6.770178     -4.387867      4.959215
  H      -6.771014     -4.608031      1.922201
  H      -8.262190     -4.131675      2.719803
  H      -5.677116     -1.244497      4.132610
  H      -7.491468     -5.971247      6.503387
  H      -9.212202     -7.665858      7.105459
  H     -10.602455     -8.735743      5.309277
  H      -8.574382     -6.402874      2.334424
  H      -1.078344     -3.490590      6.132064
  H      -2.244312     -5.672883      7.899080
  H      -2.131230     -3.934560      8.200185
  H      -3.957168     -2.616471      7.811414
  H       1.023525     -4.071599      4.939936
  H       3.336981     -4.810577      5.418979
  H       3.819606     -6.197165      7.460475
  H      -0.338129     -6.109391      8.513573
  N      -2.565900     -2.532240      4.851676
  H      -3.115060     -1.799337      4.396144
  H      -1.607928     -2.454260      4.493879
  H      -2.562878     -2.292210      5.843945
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.355127863692
  N      -3.215294     -3.908735      2.502231
  C      -2.856377     -4.857571      1.447812
  C      -2.185740     -6.041730      2.090721
  N      -3.050426     -6.483263      3.219280
  C      -4.223818     -7.206583      2.648461
  C      -5.421722     -7.011005      3.532944
  N      -5.488722     -5.608199      3.882898
  Mo     -3.617762     -4.560424      4.390294
  N      -1.798246     -5.169130      5.080355
  C      -1.304181     -6.537823      4.897878
  C      -2.307305     -7.371448      4.139499
  H      -1.110104     -7.015387      5.872123
  H      -0.328128     -6.511848      4.380221
  H      -3.034137     -7.823693      4.822675
  H      -1.818881     -8.173905      3.562747
  H      -6.335352     -7.341844      3.019208
  H      -5.357805     -7.628323      4.450476
  H      -4.438349     -6.789032      1.658761
  H      -3.964447     -8.268566      2.523160
  H      -2.158079     -4.391120      0.734593
  H      -3.742215     -5.159110      0.858990
  H      -1.209919     -5.751883      2.495668
  H      -2.039776     -6.881052      1.391427
  C      -3.144599     -2.528656      2.001161
  C      -4.084294     -2.340170      0.776897
  C      -4.675977     -0.974836      0.522592
  S      -5.045125     -0.469913     -0.995732
  C      -4.902855      0.043809      1.611405
  O      -4.240464      0.111331      2.643938
  C      -1.706028     -2.088461      1.729202
  C      -1.419446     -0.983505      0.916426
  C      -0.102918     -0.556816      0.728970
  C       0.963329     -1.221506      1.337422
  C       0.663270     -2.320381      2.130408
  F       1.677592     -3.001580      2.731969
  C      -0.636736     -2.764231      2.339122
  C      -6.837191     -5.041461      4.070090
  C      -7.176027     -4.168362      2.833105
  C      -6.715061     -2.739869      2.944729
  S      -7.347434     -1.562209      1.911276
  C      -5.780521     -2.327137      3.903784
  O      -5.016320     -3.110464      4.611600
  C      -7.899911     -6.079252      4.387850
  C      -8.095741     -6.444762      5.726102
  C      -9.059920     -7.394554      6.067531
  C      -9.843844     -7.998337      5.082499
  C      -9.638829     -7.618129      3.761042
  F     -10.393559     -8.186650      2.788284
  C      -8.688583     -6.672712      3.392319
  C      -1.235405     -4.542098      6.308531
  C      -2.301554     -4.674776      7.406616
  C      -3.707247     -4.542262      6.825944
  S      -4.482406     -5.968470      6.264712
  C      -4.553203     -3.443398      7.340121
  O      -5.771030     -3.389727      7.295672
  C       0.164512     -5.022112      6.656940
  C       1.217360     -4.647127      5.808015
  C       2.523406     -5.059299      6.066476
  C       2.812099     -5.840441      7.189207
  C       1.759469     -6.188759      8.025962
  F       2.015373     -6.937768      9.126506
  C       0.443954     -5.801436      7.784117
  H      -3.552800     -1.850394      2.753382
  H      -4.957545     -2.992178      0.951263
  H      -3.614605     -2.692660     -0.151455
  H      -5.626242      0.833141      1.320492
  H      -2.221471     -0.441216      0.417737
  H       0.097124      0.308053      0.095209
  H       1.997504     -0.907391      1.198135
  H      -0.804932     -3.647213      2.958890
  H      -6.779662     -4.387203      4.949217
  H      -6.779066     -4.630599      1.913393
  H      -8.269130     -4.143792      2.707440
  H      -5.683863     -1.251835      4.103486
  H      -7.493789     -5.969117      6.502221
  H      -9.212067     -7.662581      7.113813
  H     -10.606633     -8.738390      5.324502
  H      -8.589598     -6.411226      2.337717
  H      -1.085158     -3.477404      6.110375
  H      -2.232999     -5.655288      7.897909
  H      -2.133108     -3.915604      8.187881
  H      -3.964366     -2.610242      7.805655
  H       1.011512     -4.026612      4.933470
  H       3.330757     -4.761845      5.395825
  H       3.825949     -6.167198      7.421121
  H      -0.328130     -6.111916      8.487482
  N      -2.581637     -2.530486      4.852945
  H      -3.160267     -1.806154      4.421528
  H      -1.636122     -2.439584      4.465886
  H      -2.549204     -2.295124      5.845860
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359462641884
  N      -3.210861     -3.907895      2.508089
  C      -2.841758     -4.855307      1.456017
  C      -2.170024     -6.036499      2.101838
  N      -3.037570     -6.476291      3.227443
  C      -4.210580     -7.198322      2.653876
  C      -5.407755     -7.008083      3.540248
  N      -5.479296     -5.605524      3.888913
  Mo     -3.609415     -4.553362      4.398828
  N      -1.791514     -5.162075      5.096419
  C      -1.294155     -6.529005      4.908563
  C      -2.298958     -7.362737      4.152232
  H      -1.094792     -7.008254      5.881004
  H      -0.320483     -6.499612      4.386593
  H      -3.028605     -7.808506      4.836735
  H      -1.812781     -8.170140      3.580456
  H      -6.321367     -7.344658      3.029881
  H      -5.336495     -7.623571      4.458339
  H      -4.426635     -6.775731      1.666678
  H      -3.950474     -8.259485      2.523007
  H      -2.141501     -4.385492      0.747111
  H      -3.722818     -5.160588      0.861944
  H      -1.195563     -5.744559      2.508353
  H      -2.021300     -6.876996      1.404457
  C      -3.154001     -2.531276      1.997470
  C      -4.101049     -2.360960      0.776584
  C      -4.718418     -1.006268      0.526850
  S      -5.119888     -0.513601     -0.987698
  C      -4.936169      0.014902      1.614641
  O      -4.242524      0.101550      2.624761
  C      -1.721061     -2.079884      1.712640
  C      -1.450652     -0.975143      0.894055
  C      -0.139189     -0.538989      0.693201
  C       0.937839     -1.194242      1.292870
  C       0.653838     -2.294745      2.089455
  F       1.679254     -2.967421      2.682112
  C      -0.640642     -2.748556      2.310643
  C      -6.828574     -5.038213      4.067091
  C      -7.159892     -4.163582      2.829652
  C      -6.707592     -2.733699      2.952049
  S      -7.343776     -1.552445      1.925159
  C      -5.778217     -2.321474      3.917011
  O      -5.008126     -3.103576      4.620167
  C      -7.894186     -6.074638      4.378079
  C      -8.096702     -6.443498      5.714403
  C      -9.066245     -7.390227      6.049104
  C      -9.849098     -7.987313      5.059169
  C      -9.637536     -7.603671      3.739722
  F     -10.391391     -8.165354      2.762382
  C      -8.681803     -6.661226      3.377678
  C      -1.231129     -4.542931      6.331389
  C      -2.299048     -4.684288      7.427169
  C      -3.703628     -4.542082      6.847200
  S      -4.480458     -5.963518      6.273611
  C      -4.540065     -3.428513      7.346185
  O      -5.755221     -3.350934      7.273411
  C       0.165174     -5.032750      6.678907
  C       1.221218     -4.666783      5.829797
  C       2.522924     -5.094674      6.085378
  C       2.802379     -5.889893      7.199570
  C       1.747867     -6.225961      8.038679
  F       1.997072     -6.983571      9.134877
  C       0.436404     -5.818301      7.803428
  H      -3.563499     -1.848923      2.745802
  H      -4.960881     -3.029662      0.953150
  H      -3.628135     -2.703449     -0.153732
  H      -5.637527      0.819185      1.311568
  H      -2.261525     -0.439958      0.401915
  H       0.048395      0.325640      0.055355
  H       1.968081     -0.872141      1.142972
  H      -0.796140     -3.633302      2.930179
  H      -6.775362     -4.383992      4.946523
  H      -6.751372     -4.620317      1.912183
  H      -8.251695     -4.143918      2.692645
  H      -5.690745     -1.247066      4.125574
  H      -7.496792     -5.971792      6.494362
  H      -9.224028     -7.660515      7.093972
  H     -10.616350     -8.724454      5.295892
  H      -8.578008     -6.396197      2.324456
  H      -1.077354     -3.476482      6.146063
  H      -2.232381     -5.673054      7.902001
  H      -2.131311     -3.937204      8.220066
  H      -3.943654     -2.596643      7.804564
  H       1.023065     -4.037580      4.959610
  H       3.331859     -4.805204      5.413378
  H       3.811293     -6.233330      7.426686
  H      -0.340375     -6.119436      8.506556
  N      -2.567049     -2.525708      4.859473
  H      -3.117180     -1.792151      4.406594
  H      -1.609119     -2.447262      4.499595
  H      -2.563398     -2.284865      5.853326
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359624109557
  N      -3.211898     -3.909922      2.500519
  C      -2.847459     -4.856224      1.445801
  C      -2.177308     -6.040415      2.088598
  N      -3.043141     -6.481375      3.216090
  C      -4.218180     -7.201353      2.643870
  C      -5.413961     -7.009340      3.532051
  N      -5.482352     -5.606862      3.882594
  Mo     -3.609275     -4.560007      4.389935
  N      -1.792916     -5.172680      5.086110
  C      -1.296555     -6.539546      4.894598
  C      -2.302665     -7.370808      4.137379
  H      -1.095804     -7.021504      5.865193
  H      -0.323676     -6.509135      4.371216
  H      -3.031033     -7.818788      4.821730
  H      -1.817336     -8.176349      3.562288
  H      -6.328754     -7.343334      3.022508
  H      -5.342972     -7.626329      4.449278
  H      -4.434706     -6.778287      1.657033
  H      -3.959768     -8.262864      2.512486
  H      -2.147485     -4.386717      0.736317
  H      -3.730411     -5.158100      0.852895
  H      -1.201388     -5.751073      2.493727
  H      -2.031553     -6.879802      1.389337
  C      -3.151990     -2.530851      1.996375
  C      -4.096295     -2.348887      0.774777
  C      -4.699943     -0.987661      0.523159
  S      -5.103128     -0.498274     -0.992252
  C      -4.912189      0.038889      1.607551
  O      -4.237775      0.112809      2.631789
  C      -1.717450     -2.081606      1.715537
  C      -1.443784     -0.975202      0.900236
  C      -0.131313     -0.541317      0.701660
  C       0.943556     -1.200085      1.301149
  C       0.656078     -2.300346      2.096742
  F       1.679086     -2.975970      2.689455
  C      -0.639534     -2.751228      2.316663
  C      -6.829662     -5.038244      4.070487
  C      -7.167865     -4.161406      2.836545
  C      -6.710047     -2.732724      2.954988
  S      -7.349003     -1.551554      1.929844
  C      -5.772663     -2.322277      3.912863
  O      -5.003327     -3.106498      4.613897
  C      -7.894255     -6.074541      4.386573
  C      -8.092028     -6.440924      5.724268
  C      -9.059401     -7.388039      6.064067
  C      -9.844472     -7.988377      5.077873
  C      -9.637185     -7.607667      3.756888
  F     -10.392962     -8.172910      2.783087
  C      -8.683782     -6.664767      3.389816
  C      -1.234352     -4.550680      6.319683
  C      -2.303732     -4.689477      7.413599
  C      -3.706829     -4.547242      6.830362
  S      -4.481791     -5.970525      6.260156
  C      -4.548894     -3.444498      7.341280
  O      -5.765952     -3.381309      7.285579
  C       0.163774     -5.031974      6.673875
  C       1.222934     -4.664086      5.829356
  C       2.526212     -5.079421      6.098309
  C       2.805067     -5.858799      7.224370
  C       1.746643     -6.199884      8.056228
  F       1.993216     -6.946440      9.160544
  C       0.434319     -5.807456      7.805922
  H      -3.560760     -1.851890      2.748311
  H      -4.963172     -3.009431      0.948463
  H      -3.624566     -2.694440     -0.155089
  H      -5.633981      0.829792      1.316819
  H      -2.252736     -0.437566      0.407845
  H       0.058763      0.324369      0.065958
  H       1.974760     -0.880346      1.152912
  H      -0.798400     -3.634708      2.937757
  H      -6.770338     -4.385715      4.950910
  H      -6.768487     -4.619248      1.915611
  H      -8.260687     -4.138107      2.708562
  H      -5.678221     -1.247653      4.117521
  H      -7.489823     -5.967181      6.501333
  H      -9.213409     -7.656382      7.110000
  H     -10.609923     -8.726094      5.318594
  H      -8.582968     -6.402634      2.335572
  H      -1.086514     -3.483622      6.130453
  H      -2.239680     -5.675736      7.894031
  H      -2.135086     -3.938502      8.202557
  H      -3.957296     -2.616026      7.811834
  H       1.025646     -4.045472      4.951221
  H       3.339093     -4.787342      5.432255
  H       3.815972     -6.189232      7.463213
  H      -0.343358     -6.111941      8.505678
  N      -2.561934     -2.537698      4.851686
  H      -3.103472     -1.802224      4.392793
  H      -1.601227     -2.465074      4.501117
  H      -2.565081     -2.297858      5.843838
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359599429654
  N      -3.218110     -3.910153      2.508827
  C      -2.861763     -4.859028      1.454310
  C      -2.187350     -6.041142      2.095620
  N      -3.049385     -6.481422      3.226405
  C      -4.223273     -7.205707      2.657236
  C      -5.419551     -7.010417      3.543767
  N      -5.487845     -5.606905      3.890556
  Mo     -3.616011     -4.557655      4.398547
  N      -1.796571     -5.167286      5.087519
  C      -1.300638     -6.534656      4.902416
  C      -2.305192     -7.368762      4.146385
  H      -1.102841     -7.012590      5.875733
  H      -0.326242     -6.506734      4.381609
  H      -3.031425     -7.819657      4.831216
  H      -1.818044     -8.172215      3.569937
  H      -6.333777     -7.344585      3.033176
  H      -5.351232     -7.625135      4.462694
  H      -4.440030     -6.788343      1.667946
  H      -3.963478     -8.267521      2.531673
  H      -2.166584     -4.392052      0.738255
  H      -3.749276     -5.162449      0.868941
  H      -1.210305     -5.750034      2.496751
  H      -2.043395     -6.881261      1.396864
  C      -3.148319     -2.533324      2.002719
  C      -4.089060     -2.348456      0.777901
  C      -4.688101     -0.985953      0.518486
  S      -5.034395     -0.480187     -1.004817
  C      -4.919422      0.038818      1.600719
  O      -4.270745      0.103222      2.642212
  C      -1.710672     -2.093967      1.726107
  C      -1.425399     -0.993058      0.907512
  C      -0.109162     -0.566736      0.717259
  C       0.957803     -1.227609      1.328986
  C       0.658791     -2.321726      2.128891
  F       1.674254     -2.999249      2.733568
  C      -0.640995     -2.764780      2.341192
  C      -6.836627     -5.038967      4.073073
  C      -7.170854     -4.160791      2.838318
  C      -6.712721     -2.732203      2.958325
  S      -7.340089     -1.549088      1.928308
  C      -5.779989     -2.322788      3.920501
  O      -5.015533     -3.108861      4.624352
  C      -7.900512     -6.078009      4.381388
  C      -8.101790     -6.450294      5.716935
  C      -9.067401     -7.401798      6.049495
  C      -9.847251     -8.000497      5.058152
  C      -9.636725     -7.613663      3.739456
  F     -10.387672     -8.176934      2.760785
  C      -8.684864     -6.666532      3.379510
  C      -1.232223     -4.541156      6.315566
  C      -2.298033     -4.671469      7.414736
  C      -3.702985     -4.538315      6.832649
  S      -4.478761     -5.964374      6.274268
  C      -4.548232     -3.435966      7.342036
  O      -5.765722     -3.380753      7.294266
  C       0.167726     -5.022399      6.660981
  C       1.218781     -4.637211      5.814833
  C       2.525821     -5.049419      6.066923
  C       2.816677     -5.845682      7.177834
  C       1.766062     -6.203558      8.013276
  F       2.025013     -6.965573      9.104219
  C       0.449684     -5.812953      7.779681
  H      -3.554106     -1.850411      2.751877
  H      -4.959836     -3.003033      0.953267
  H      -3.616015     -2.699570     -0.149196
  H      -5.620405      0.841264      1.292332
  H      -2.227870     -0.454167      0.406025
  H       0.090266      0.294589      0.078519
  H       1.991692     -0.913587      1.187382
  H      -0.809189     -3.642194      2.969167
  H      -6.782841     -4.387844      4.954799
  H      -6.769737     -4.618548      1.918193
  H      -8.263405     -4.136220      2.707924
  H      -5.684827     -1.248212      4.125863
  H      -7.503660     -5.977863      6.498011
  H      -9.224206     -7.674909      7.093771
  H     -10.611182     -8.741612      5.293203
  H      -8.580989     -6.400170      2.326642
  H      -1.081380     -3.476388      6.117448
  H      -2.230999     -5.651655      7.906685
  H      -2.128557     -3.911187      8.194724
  H      -3.958921     -2.602346      7.805946
  H       1.011882     -4.006175      4.948400
  H       3.331115     -4.742310      5.397999
  H       3.830748     -6.175283      7.403631
  H      -0.321368     -6.131141      8.481109
  N      -2.578436     -2.527527      4.857329
  H      -3.150043     -1.798901      4.422685
  H      -1.630259     -2.438765      4.474201
  H      -2.549707     -2.288089      5.851685
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359657615644
  N      -3.214663     -3.908648      2.504524
  C      -2.854425     -4.856721      1.450085
  C      -2.181820     -6.039746      2.092409
  N      -3.045532     -6.480529      3.221580
  C      -4.219298     -7.204245      2.651675
  C      -5.415344     -7.010748      3.539049
  N      -5.484725     -5.607427      3.886070
  Mo     -3.613805     -4.557204      4.393694
  N      -1.794875     -5.166561      5.086078
  C      -1.298604     -6.533788      4.899834
  C      -2.302961     -7.367521      4.143161
  H      -1.100759     -7.012658      5.872685
  H      -0.324208     -6.505284      4.379109
  H      -3.030259     -7.817042      4.827697
  H      -1.815891     -8.172113      3.568202
  H      -6.329701     -7.346067      3.029456
  H      -5.345171     -7.625374      4.457882
  H      -4.436486     -6.785225      1.663218
  H      -3.959280     -8.265814      2.524213
  H      -2.157101     -4.388873      0.736862
  H      -3.739824     -5.159673      0.861345
  H      -1.205519     -5.749189      2.495628
  H      -2.036513     -6.879551      1.393529
  C      -3.148432     -2.530300      1.999888
  C      -4.092015     -2.346411      0.777507
  C      -4.694096     -0.984563      0.524644
  S      -5.074334     -0.485429     -0.992964
  C      -4.912528      0.039168      1.610552
  O      -4.242699      0.111259      2.638163
  C      -1.712306     -2.086800      1.721136
  C      -1.432391     -0.983689      0.903544
  C      -0.117868     -0.554129      0.708893
  C       0.952809     -1.213804      1.315096
  C       0.659144     -2.310255      2.113764
  F       1.678206     -2.986343      2.713350
  C      -0.638722     -2.756835      2.329940
  C      -6.833505     -5.040349      4.069566
  C      -7.169446     -4.165456      2.833266
  C      -6.712769     -2.736351      2.951034
  S      -7.346860     -1.555570      1.922278
  C      -5.779952     -2.324514      3.912579
  O      -5.013085     -3.107936      4.617208
  C      -7.896814     -6.078283      4.383612
  C      -8.094615     -6.446562      5.720807
  C      -9.060410     -7.395883      6.058963
  C      -9.843872     -7.996476      5.071630
  C      -9.636642     -7.613775      3.751213
  F     -10.390959     -8.179125      2.776340
  C      -8.684738     -6.668778      3.385726
  C      -1.232603     -4.542188      6.316545
  C      -2.300570     -4.674363      7.413221
  C      -3.704928     -4.538947      6.830709
  S      -4.480318     -5.964395      6.268606
  C      -4.548211     -3.434379      7.337912
  O      -5.765392     -3.374824      7.286407
  C       0.164907     -5.027325      6.667076
  C       1.221431     -4.651232      5.823304
  C       2.525312     -5.069841      6.082805
  C       2.807308     -5.862064      7.198939
  C       1.751497     -6.210456      8.031571
  F       2.001844     -6.968374      9.127304
  C       0.438181     -5.814543      7.790266
  H      -3.555403     -1.849414      2.750505
  H      -4.960433     -3.004084      0.953650
  H      -3.621482     -2.694619     -0.151939
  H      -5.631063      0.832026      1.317637
  H      -2.237985     -0.445692      0.406017
  H       0.077188      0.308693      0.070817
  H       1.985464     -0.897322      1.169992
  H      -0.802150     -3.636643      2.955335
  H      -6.777898     -4.386826      4.949426
  H      -6.767854     -4.624433      1.913903
  H      -8.262050     -4.142846      2.703065
  H      -5.687586     -1.249795      4.117550
  H      -7.493675     -5.972624      6.498769
  H      -9.214515     -7.665746      7.104487
  H     -10.608056     -8.735923      5.311063
  H      -8.583806     -6.405339      2.331833
  H      -1.079188     -3.477396      6.121422
  H      -2.234186     -5.656747      7.900997
  H      -2.132364     -3.917679      8.196918
  H      -3.957434     -2.602423      7.803121
  H       1.021283     -4.022925      4.953064
  H       3.335318     -4.770984      5.416046
  H       3.818729     -6.195919      7.430611
  H      -0.337611     -6.125055      8.489847
  N      -2.575229     -2.528286      4.853670
  H      -3.142128     -1.798199      4.416142
  H      -1.625590     -2.442101      4.475243
  H      -2.551290     -2.291802      5.847027
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359661798922
  N      -3.214801     -3.909035      2.503925
  C      -2.854064     -4.856236      1.448925
  C      -2.181230     -6.039453      2.090548
  N      -3.044672     -6.480522      3.219689
  C      -4.218923     -7.203535      2.649784
  C      -5.414116     -7.011284      3.538667
  N      -5.484172     -5.607974      3.885670
  Mo     -3.612668     -4.557851      4.393196
  N      -1.794357     -5.167935      5.086371
  C      -1.297014     -6.534468      4.897286
  C      -2.302154     -7.367763      4.141138
  H      -1.096963     -7.014683      5.868946
  H      -0.323652     -6.504352      4.374725
  H      -3.029441     -7.816528      4.826197
  H      -1.815808     -8.172921      3.566357
  H      -6.328843     -7.347877      3.030689
  H      -5.341284     -7.625635      4.457478
  H      -4.437126     -6.783027      1.662189
  H      -3.958979     -8.264919      2.520550
  H      -2.156776     -4.387539      0.736242
  H      -3.739208     -5.159094      0.859764
  H      -1.204696     -5.749074      2.493422
  H      -2.036303     -6.879042      1.391356
  C      -3.149326     -2.530887      1.999480
  C      -4.092622     -2.346728      0.776880
  C      -4.696048     -0.985226      0.525535
  S      -5.079125     -0.486042     -0.991536
  C      -4.917295      0.036640      1.612390
  O      -4.250535      0.106211      2.642059
  C      -1.713281     -2.087298      1.719667
  C      -1.434125     -0.984590      0.901270
  C      -0.119768     -0.555332      0.704988
  C       0.951467     -1.215076      1.310072
  C       0.658543     -2.311397      2.109130
  F       1.678187     -2.987758      2.707264
  C      -0.639094     -2.757714      2.327015
  C      -6.832624     -5.040144      4.069260
  C      -7.168100     -4.164377      2.833560
  C      -6.711947     -2.735259      2.952893
  S      -7.346600     -1.553598      1.925592
  C      -5.778677     -2.324052      3.914364
  O      -5.011089     -3.107809      4.617714
  C      -7.896750     -6.077275      4.383390
  C      -8.095198     -6.444869      5.720677
  C      -9.062008     -7.393070      6.059007
  C      -9.845872     -7.993238      5.071745
  C      -9.637973     -7.611267      3.751216
  F     -10.392665     -8.176244      2.776439
  C      -8.685050     -6.667339      3.385561
  C      -1.233053     -4.543348      6.317359
  C      -2.301189     -4.677570      7.413387
  C      -3.705533     -4.540852      6.831296
  S      -4.480679     -5.965591      6.266998
  C      -4.548560     -3.437304      7.340937
  O      -5.765724     -3.377131      7.288885
  C       0.164944     -5.026436      6.669193
  C       1.222458     -4.648187      5.827520
  C       2.526506     -5.065094      6.089255
  C       2.807459     -5.858330      7.204769
  C       1.750780     -6.209158      8.035015
  F       2.000162     -6.968183      9.130194
  C       0.437620     -5.814239      7.792168
  H      -3.555893     -1.849633      2.750276
  H      -4.960224     -3.006098      0.950890
  H      -3.620567     -2.692367     -0.152752
  H      -5.630570      0.833084      1.316364
  H      -2.240166     -0.446689      0.404395
  H       0.074750      0.307288      0.066474
  H       1.984003     -0.898874      1.163536
  H      -0.802079     -3.637847      2.952106
  H      -6.776420     -4.386805      4.949252
  H      -6.765944     -4.622543      1.914005
  H      -8.260610     -4.141784      2.702640
  H      -5.686586     -1.249439      4.120288
  H      -7.494125     -5.971035      6.498597
  H      -9.216662     -7.662315      7.104612
  H     -10.610916     -8.731754      5.311305
  H      -8.583471     -6.404531      2.331578
  H      -1.081731     -3.477791      6.123242
  H      -2.234883     -5.661126      7.898861
  H      -2.132929     -3.922488      8.198541
  H      -3.957289     -2.605169      7.805246
  H       1.023300     -4.019353      4.957333
  H       3.337364     -4.764419      5.424448
  H       3.818778     -6.191267      7.437830
  H      -0.338800     -6.126698      8.490038
  N      -2.571973     -2.531301      4.855188
  H      -3.131460     -1.797806      4.414777
  H      -1.619962     -2.448115      4.483098
  H      -2.553498     -2.297440      5.848713
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359669540698
  N      -3.215877     -3.908853      2.504432
  C      -2.856557     -4.856469      1.449268
  C      -2.182936     -6.039519      2.090474
  N      -3.045322     -6.480565      3.220409
  C      -4.219468     -7.204620      2.651661
  C      -5.414248     -7.012202      3.541046
  N      -5.484709     -5.608591      3.886686
  Mo     -3.613601     -4.557415      4.393617
  N      -1.794618     -5.166616      5.085857
  C      -1.296721     -6.532911      4.897043
  C      -2.301763     -7.366999      4.141719
  H      -1.096200     -7.012724      5.868808
  H      -0.323506     -6.502551      4.374188
  H      -3.028398     -7.815987      4.827330
  H      -1.815248     -8.172056      3.566934
  H      -6.329111     -7.349691      3.033894
  H      -5.340537     -7.625579      4.460425
  H      -4.438431     -6.785018      1.663841
  H      -3.959070     -8.265979      2.523142
  H      -2.160197     -4.388127      0.735466
  H      -3.742515     -5.159531      0.861435
  H      -1.206113     -5.748917      2.492465
  H      -2.038449     -6.879196      1.391288
  C      -3.148802     -2.530638      2.000361
  C      -4.092148     -2.345145      0.777900
  C      -4.694324     -0.982993      0.527175
  S      -5.075045     -0.481883     -0.989810
  C      -4.915437      0.038124      1.614735
  O      -4.249090      0.106769      2.644815
  C      -1.712349     -2.088526      1.720725
  C      -1.432017     -0.986762      0.901447
  C      -0.117279     -0.558449      0.705631
  C       0.953160     -1.218245      1.312084
  C       0.659062     -2.313568      2.112090
  F       1.677964     -2.989844      2.711604
  C      -0.638985     -2.758919      2.329629
  C      -6.833420     -5.040975      4.068874
  C      -7.167971     -4.165937      2.832338
  C      -6.712349     -2.736602      2.951462
  S      -7.345837     -1.555337      1.922951
  C      -5.780356     -2.324857      3.913928
  O      -5.013218     -3.108286      4.618085
  C      -7.897392     -6.078303      4.382695
  C      -8.096421     -6.445513      5.720012
  C      -9.063004     -7.394015      6.058132
  C      -9.846055     -7.994863      5.070633
  C      -9.637556     -7.613293      3.750083
  F     -10.391428     -8.178969      2.775080
  C      -8.684812     -6.669104      3.384619
  C      -1.232312     -4.541265      6.316011
  C      -2.300139     -4.673660      7.412688
  C      -3.704911     -4.538643      6.831162
  S      -4.480171     -5.963958      6.268890
  C      -4.548115     -3.434621      7.339904
  O      -5.765357     -3.375555      7.289563
  C       0.165393     -5.025287      6.667746
  C       1.223181     -4.644962      5.827405
  C       2.527120     -5.062776      6.088272
  C       2.807659     -5.858982      7.201745
  C       1.750689     -6.211922      8.030785
  F       1.999713     -6.973992      9.123936
  C       0.437622     -5.816268      7.788624
  H      -3.554430     -1.849058      2.751266
  H      -4.960355     -3.003620      0.952247
  H      -3.620726     -2.691010     -0.151959
  H      -5.629628      0.834198      1.319949
  H      -2.237476     -0.448905      0.403524
  H       0.078177      0.303440      0.066414
  H       1.985984     -0.902817      1.165912
  H      -0.802825     -3.638190      2.955741
  H      -6.778168     -4.387169      4.948559
  H      -6.764856     -4.624502      1.913409
  H      -8.260374     -4.143699      2.700422
  H      -5.688916     -1.250212      4.119868
  H      -7.495944     -5.971194      6.498096
  H      -9.218107     -7.662991      7.103740
  H     -10.610908     -8.733635      5.310020
  H      -8.582662     -6.406712      2.330587
  H      -1.079587     -3.476250      6.120245
  H      -2.233274     -5.656230      7.900012
  H      -2.131777     -3.917156      8.196473
  H      -3.956928     -2.601768      7.803007
  H       1.024250     -4.013939      4.958775
  H       3.338115     -4.760371      5.424402
  H       3.818885     -6.192651      7.434240
  H      -0.338984     -6.130451      8.485542
  N      -2.574783     -2.529528      4.854986
  H      -3.139502     -1.796509      4.420223
  H      -1.625375     -2.443442      4.476528
  H      -2.549688     -2.297709      5.848940
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359676633700
  N      -3.218012     -3.908093      2.504965
  C      -2.861885     -4.856127      1.449022
  C      -2.185875     -6.038719      2.088712
  N      -3.045224     -6.479947      3.220806
  C      -4.219342     -7.206456      2.655221
  C      -5.412412     -7.014572      3.547053
  N      -5.484663     -5.610108      3.888861
  Mo     -3.614343     -4.556028      4.394025
  N      -1.794190     -5.163483      5.085107
  C      -1.293429     -6.528204      4.894081
  C      -2.298831     -7.364250      4.141699
  H      -1.089109     -7.008256      5.864910
  H      -0.321701     -6.495260      4.368496
  H      -3.023614     -7.813108      4.829384
  H      -1.812457     -8.169563      3.567128
  H      -6.327852     -7.355637      3.043430
  H      -5.334196     -7.624997      4.467995
  H      -4.441133     -6.788238      1.667432
  H      -3.957632     -8.267577      2.527321
  H      -2.168080     -4.387983      0.732650
  H      -3.749745     -5.159828      0.864412
  H      -1.208174     -5.747481      2.488068
  H      -2.042689     -6.878478      1.389344
  C      -3.148725     -2.529902      2.001686
  C      -4.092820     -2.342297      0.779850
  C      -4.695532     -0.979882      0.531612
  S      -5.073275     -0.475419     -0.985057
  C      -4.915556      0.039805      1.620566
  O      -4.249539      0.106851      2.651116
  C      -1.711753     -2.090418      1.721103
  C      -1.429953     -0.991304      0.898730
  C      -0.114656     -0.565148      0.701906
  C       0.954842     -1.224652      1.310375
  C       0.659221     -2.317174      2.113666
  F       1.677302     -2.993107      2.714934
  C      -0.639403     -2.760227      2.332563
  C      -6.833842     -5.042677      4.067708
  C      -7.166305     -4.168618      2.829736
  C      -6.713023     -2.738558      2.949923
  S      -7.345871     -1.557150      1.921159
  C      -5.783521     -2.326044      3.914465
  O      -5.016423     -3.108816      4.619154
  C      -7.897798     -6.080029      4.380894
  C      -8.098504     -6.445804      5.718369
  C      -9.065146     -7.394330      6.056214
  C      -9.846533     -7.996624      5.068267
  C      -9.636249     -7.616572      3.747555
  F     -10.388413     -8.183790      2.772139
  C      -8.683366     -6.672415      3.382330
  C      -1.230188     -4.537508      6.314252
  C      -2.298161     -4.665920      7.411513
  C      -3.703430     -4.533219      6.830662
  S      -4.478980     -5.959609      6.272383
  C      -4.546705     -3.428356      7.338253
  O      -5.764074     -3.371123      7.291263
  C       0.166208     -5.024586      6.667193
  C       1.226502     -4.638679      5.832676
  C       2.529591     -5.059070      6.094037
  C       2.806566     -5.863780      7.202095
  C       1.747125     -6.222585      8.025523
  F       1.992804     -6.993225      9.113419
  C       0.434967     -5.824403      7.782776
  H      -3.552176     -1.847857      2.753136
  H      -4.960753     -3.001074      0.953888
  H      -3.621745     -2.686414     -0.150834
  H      -5.629830      0.836393      1.327404
  H      -2.234751     -0.454084      0.398983
  H       0.082018      0.294611      0.060194
  H       1.988114     -0.911143      1.163265
  H      -0.804277     -3.637416      2.961448
  H      -6.780483     -4.388034      4.946874
  H      -6.760308     -4.627136      1.912050
  H      -8.258407     -4.147834      2.694996
  H      -5.694432     -1.251502      4.121801
  H      -7.499258     -5.970377      6.496748
  H      -9.221596     -7.662220      7.101898
  H     -10.611427     -8.735430      5.307412
  H      -8.579583     -6.411343      2.328124
  H      -1.073733     -3.473632      6.115729
  H      -2.231226     -5.646927      7.901765
  H      -2.129323     -3.907288      8.193190
  H      -3.955379     -2.593974      7.798385
  H       1.030197     -4.001559      4.967931
  H       3.342584     -4.751872      5.434814
  H       3.816984     -6.199599      7.435049
  H      -0.343548     -6.143115      8.475560
  N      -2.579533     -2.525744      4.854216
  H      -3.151896     -1.791502      4.431215
  H      -1.634765     -2.434608      4.465007
  H      -2.542459     -2.300787      5.849224
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359675776343
  N      -3.220913     -3.908772      2.506056
  C      -2.869238     -4.857550      1.449285
  C      -2.191237     -6.039920      2.087274
  N      -3.047484     -6.480857      3.221727
  C      -4.221657     -7.209605      2.659202
  C      -5.413252     -7.017267      3.552744
  N      -5.486577     -5.611919      3.890575
  Mo     -3.616573     -4.556079      4.394869
  N      -1.795798     -5.162033      5.084570
  C      -1.292242     -6.525424      4.891290
  C      -2.298220     -7.363348      4.141964
  H      -1.083919     -7.005652      5.861077
  H      -0.322175     -6.490042      4.362743
  H      -3.021101     -7.812124      4.831760
  H      -1.812151     -8.168813      3.567347
  H      -6.329133     -7.361227      3.052007
  H      -5.331669     -7.624840      4.475265
  H      -4.445613     -6.793378      1.671037
  H      -3.959062     -8.270683      2.532766
  H      -2.178063     -4.390133      0.729946
  H      -3.759518     -5.161383      0.868443
  H      -1.212433     -5.748419      2.483715
  H      -2.049889     -6.879836      1.387731
  C      -3.146475     -2.530594      2.003752
  C      -4.090184     -2.338547      0.782416
  C      -4.688233     -0.973660      0.537554
  S      -5.065060     -0.463935     -0.977683
  C      -4.910456      0.041316      1.630156
  O      -4.246635      0.104255      2.662470
  C      -1.707933     -2.096091      1.723016
  C      -1.422827     -0.999192      0.898799
  C      -0.106362     -0.576561      0.702241
  C       0.961014     -1.237529      1.312799
  C       0.662140     -2.327791      2.117921
  F       1.678269     -3.004976      2.721104
  C      -0.637726     -2.767372      2.336841
  C      -6.835987     -5.044297      4.066598
  C      -7.166303     -4.170472      2.827778
  C      -6.714659     -2.739953      2.949048
  S      -7.346737     -1.558446      1.919874
  C      -5.787172     -2.327386      3.915521
  O      -5.020817     -3.110417      4.620624
  C      -7.900509     -6.081486      4.378282
  C      -8.102864     -6.447430      5.715466
  C      -9.069625     -7.396327      6.051915
  C      -9.849478     -7.998778      5.062842
  C      -9.637540     -7.618557      3.742438
  F     -10.388044     -8.186112      2.765955
  C      -8.684455     -6.674063      3.378581
  C      -1.230369     -4.533371      6.311806
  C      -2.297129     -4.660232      7.410462
  C      -3.703612     -4.530725      6.831740
  S      -4.479339     -5.957655      6.275773
  C      -4.547409     -3.426054      7.339375
  O      -5.764971     -3.371133      7.295721
  C       0.166915     -5.018309      6.664326
  C       1.226670     -4.624233      5.833076
  C       2.530760     -5.042827      6.092310
  C       2.809194     -5.854155      7.195078
  C       1.750181     -6.221435      8.015355
  F       1.997196     -6.999185      9.097871
  C       0.437250     -5.824889      7.774719
  H      -3.546471     -1.847297      2.755815
  H      -4.959934     -2.995094      0.955777
  H      -3.620477     -2.682210     -0.149091
  H      -5.626741      0.837408      1.340463
  H      -2.226049     -0.461029      0.397464
  H       0.092937      0.281577      0.059171
  H       1.995170     -0.926819      1.165957
  H      -0.805189     -3.642888      2.967479
  H      -6.784308     -4.389388      4.945671
  H      -6.757980     -4.628798      1.911012
  H      -8.258131     -4.150542      2.690676
  H      -5.699687     -1.253007      4.124408
  H      -7.504628     -5.972059      6.494668
  H      -9.227295     -7.664495      7.097344
  H     -10.614389     -8.737926      5.300877
  H      -8.579053     -6.413027      2.324526
  H      -1.074172     -3.469824      6.110029
  H      -2.228375     -5.639723      7.903403
  H      -2.127915     -3.899303      8.189804
  H      -3.956256     -2.589919      7.796550
  H       1.029020     -3.982609      4.972032
  H       3.343098     -4.728859      5.435476
  H       3.820321     -6.188879      7.426464
  H      -0.340517     -6.150680      8.465014
  N      -2.583588     -2.524308      4.855538
  H      -3.161380     -1.788385      4.443043
  H      -1.642413     -2.429329      4.458020
  H      -2.536555     -2.304901      5.851702
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359678457200
  N      -3.220958     -3.908739      2.505896
  C      -2.869173     -4.857186      1.448862
  C      -2.190443     -6.039352      2.086446
  N      -3.045873     -6.480492      3.221437
  C      -4.220198     -7.209687      2.659742
  C      -5.411309     -7.017752      3.554097
  N      -5.485183     -5.612234      3.891208
  Mo     -3.615173     -4.555878      4.394902
  N      -1.794563     -5.161706      5.085378
  C      -1.289257     -6.524020      4.889454
  C      -2.295804     -7.362430      4.141564
  H      -1.077881     -7.005131      5.858124
  H      -0.320469     -6.486596      4.358666
  H      -3.018095     -7.810596      4.832379
  H      -1.810242     -8.168357      3.567156
  H      -6.327359     -7.362722      3.054405
  H      -5.328226     -7.624719      4.476878
  H      -4.445010     -6.793439      1.671784
  H      -3.957303     -8.270660      2.532998
  H      -2.178502     -4.389282      0.729370
  H      -3.759501     -5.161374      0.868299
  H      -1.211451     -5.747532      2.482179
  H      -2.049272     -6.879232      1.386822
  C      -3.148527     -2.530478      2.003469
  C      -4.093127     -2.339232      0.782650
  C      -4.693115     -0.975027      0.537996
  S      -5.071039     -0.466501     -0.977429
  C      -4.913169      0.041316      1.629791
  O      -4.248896      0.104170      2.661780
  C      -1.710640     -2.094702      1.721376
  C      -1.427159     -0.997915      0.896452
  C      -0.111158     -0.574674      0.698046
  C       0.957333     -1.234951      1.307423
  C       0.660015     -2.325149      2.113226
  F       1.677172     -3.001694      2.715352
  C      -0.639328     -2.765291      2.333884
  C      -6.834504     -5.044221      4.066401
  C      -7.163955     -4.170238      2.827440
  C      -6.713181     -2.739553      2.949833
  S      -7.345276     -1.557741      1.921127
  C      -5.786085     -2.327157      3.916760
  O      -5.019003     -3.110111      4.621045
  C      -7.899577     -6.080889      4.377815
  C      -8.103377     -6.445698      5.715083
  C      -9.070920     -7.393869      6.051346
  C      -9.850039     -7.996781      5.061981
  C      -9.636563     -7.617790      3.741466
  F     -10.386287     -8.185881      2.764692
  C      -8.682728     -6.673987      3.377794
  C      -1.229597     -4.534316      6.313507
  C      -2.296918     -4.661517      7.411542
  C      -3.702970     -4.530510      6.832225
  S      -4.478947     -5.957327      6.275937
  C      -4.546082     -3.425171      7.339311
  O      -5.763565     -3.369006      7.294651
  C       0.167026     -5.020511      6.666873
  C       1.228177     -4.627326      5.836967
  C       2.531554     -5.047204      6.097913
  C       2.807792     -5.859074      7.200766
  C       1.747442     -6.225500      8.019687
  F       1.992326     -7.003683      9.102359
  C       0.435209     -5.827554      7.777485
  H      -3.548738     -1.847849      2.756017
  H      -4.961949     -2.997076      0.955637
  H      -3.623119     -2.681972     -0.149074
  H      -5.626603      0.839405      1.338576
  H      -2.231276     -0.460324      0.395941
  H       0.086882      0.283336      0.054418
  H       1.991159     -0.923827      1.159135
  H      -0.805510     -3.640775      2.964848
  H      -6.782954     -4.389238      4.945462
  H      -6.754279     -4.628115      1.911044
  H      -8.255603     -4.150927      2.688983
  H      -5.699053     -1.252859      4.126262
  H      -7.505734     -5.969917      6.494493
  H      -9.229808     -7.661061      7.096841
  H     -10.615548     -8.735360      5.299862
  H      -8.576108     -6.413827      2.323650
  H      -1.072780     -3.470663      6.113003
  H      -2.229143     -5.641717      7.903199
  H      -2.127521     -3.901694      8.191938
  H      -3.954490     -2.589516      7.796823
  H       1.032183     -3.985517      4.975639
  H       3.345189     -4.734082      5.442299
  H       3.818307     -6.194783      7.433326
  H      -0.343769     -6.152542      8.466820
  N      -2.581752     -2.524209      4.854827
  H      -3.155718     -1.786531      4.440168
  H      -1.638864     -2.430993      4.461369
  H      -2.538667     -2.305729      5.851031
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668036-KypI/orca E -7481.359681873817
  N      -3.220404     -3.908731      2.505400
  C      -2.869382     -4.857141      1.448164
  C      -2.190417     -6.039323      2.085396
  N      -3.045397     -6.480443      3.220795
  C      -4.219758     -7.209961      2.659528
  C      -5.410839     -7.017641      3.553864
  N      -5.484679     -5.611990      3.890592
  Mo     -3.614693     -4.555797      4.394375
  N      -1.794390     -5.161765      5.085365
  C      -1.287930     -6.523382      4.887762
  C      -2.294884     -7.362085      4.140886
  H      -1.074433     -7.005026      5.855686
  H      -0.320017     -6.484629      4.355461
  H      -3.016861     -7.809745      4.832368
  H      -1.809712     -8.168356      3.566630
  H      -6.326901     -7.362736      3.054315
  H      -5.327694     -7.624350      4.476805
  H      -4.444665     -6.794228      1.671367
  H      -3.956813     -8.270974      2.533257
  H      -2.179137     -4.389284      0.728220
  H      -3.760123     -5.161291      0.868205
  H      -1.211199     -5.747505      2.480572
  H      -2.049610     -6.879177      1.385675
  C      -3.148207     -2.530424      2.002961
  C      -4.093197     -2.339287      0.782523
  C      -4.694676     -0.975549      0.538623
  S      -5.072863     -0.466571     -0.976609
  C      -4.915011      0.040383      1.630793
  O      -4.250698      0.103278      2.662724
  C      -1.710497     -2.094504      1.720377
  C      -1.427376     -0.997498      0.895617
  C      -0.111444     -0.574483      0.696313
  C       0.957358     -1.235178      1.304658
  C       0.660384     -2.325413      2.110540
  F       1.677840     -3.002426      2.711593
  C      -0.638900     -2.765281      2.332100
  C      -6.833899     -5.043898      4.066276
  C      -7.163992     -4.169260      2.827873
  C      -6.713655     -2.738487      2.950969
  S      -7.347632     -1.556029      1.924206
  C      -5.785622     -2.326638      3.917191
  O      -5.018214     -3.109899      4.620748
  C      -7.898957     -6.080543      4.377771
  C      -8.102341     -6.445594      5.715022
  C      -9.069901     -7.393716      6.051414
  C      -9.849367     -7.996381      5.062179
  C      -9.636216     -7.617229      3.741652
  F     -10.386233     -8.185143      2.764995
  C      -8.682428     -6.673438      3.377862
  C      -1.229963     -4.534927      6.313981
  C      -2.297681     -4.662683      7.411483
  C      -3.703418     -4.530659      6.831671
  S      -4.479530     -5.957398      6.275104
  C      -4.546506     -3.425915      7.339861
  O      -5.763987     -3.369495      7.295011
  C       0.166541     -5.021018      6.667966
  C       1.228169     -4.628610      5.838310
  C       2.531348     -5.048406      6.100370
  C       2.806892     -5.859489      7.203998
  C       1.746060     -6.225149      8.022624
  F       1.990199     -7.002467      9.106066
  C       0.434044     -5.827135      7.779410
  H      -3.548497     -1.848472      2.755968
  H      -4.961415     -2.997979      0.955081
  H      -3.623069     -2.681270     -0.149437
  H      -5.628154      0.838684      1.339428
  H      -2.231697     -0.459646      0.395779
  H       0.086281      0.283583      0.052664
  H       1.991163     -0.924336      1.155622
  H      -0.804774     -3.640799      2.963136
  H      -6.781947     -4.389325      4.945637
  H      -6.754417     -4.626511      1.911103
  H      -8.255679     -4.150342      2.689754
  H      -5.698580     -1.252453      4.127327
  H      -7.504403     -5.970005      6.494341
  H      -9.228536     -7.661035      7.096914
  H     -10.614884     -8.734914      5.300173
  H      -8.576039     -6.413095      2.323745
  H      -1.073290     -3.471128      6.114198
  H      -2.230475     -5.643280      7.902448
  H      -2.128260     -3.903502      8.192506
  H      -3.954938     -2.590420      7.797714
  H       1.032604     -3.987401      4.976450
  H       3.345512     -4.735899      5.445126
  H       3.817268     -6.195076      7.437312
  H      -0.345290     -6.151556      8.468587
  N      -2.581281     -2.523830      4.854631
  H      -3.154316     -1.785513      4.439651
  H      -1.637717     -2.430978      4.462906
  H      -2.539855     -2.305602      5.850924
