117
Coordinates from ORCA-job /scratch/magstr/orcajob__5655478-8hgd/orca E -7538.161838995640
  N      -3.286478     -3.354648      1.919706
  C      -2.899765     -4.212113      0.826033
  C      -2.719656     -5.660943      1.287274
  N      -3.705170     -5.983769      2.303299
  C      -5.037367     -6.128116      1.724562
  C      -6.079012     -5.836303      2.795787
  N      -5.683585     -4.650920      3.519416
  Mo     -3.752429     -4.312881      3.623088
  N      -3.046503     -5.659933      4.946316
  C      -2.443977     -6.758853      4.241211
  C      -3.338991     -7.170518      3.067559
  H      -2.296564     -7.641464      4.885489
  H      -1.449781     -6.495337      3.848422
  H      -4.252286     -7.601501      3.484366
  H      -2.850092     -7.924358      2.431988
  H      -7.052893     -5.715594      2.305323
  H      -6.168767     -6.698800      3.482235
  H      -5.146506     -5.374823      0.944637
  H      -5.173998     -7.125947      1.279931
  H      -1.940426     -3.890198      0.377904
  H      -3.646038     -4.168636      0.005237
  H      -1.729260     -5.757702      1.741226
  H      -2.779001     -6.350816      0.428944
  C      -4.172624     -1.052394      1.771732
  C      -2.955934     -1.978942      1.664686
  C      -1.844981     -1.474899      2.632841
  C      -0.707181     -2.439258      2.663178
  C      -0.825340     -3.634081      3.371396
  C       0.244404     -4.510767      3.416246
  C       1.406031     -4.242179      2.706015
  S       2.696280     -5.468810      2.722401
  C       4.190648     -4.513247      2.802097
  C       5.342386     -5.074633      2.264606
  C       6.542064     -4.392147      2.346466
  C       6.596909     -3.149823      2.957502
  C       5.446833     -2.598266      3.498069
  C       4.244602     -3.277621      3.430610
  C       1.507158     -3.087137      1.944003
  C       0.460839     -2.185370      1.950611
  C      -7.876331     -4.767971      4.723739
  C      -6.778782     -3.910869      4.071457
  C      -7.424159     -2.889699      3.067630
  C      -7.965900     -3.480499      1.810194
  C      -7.153535     -3.573813      0.681632
  C      -7.623026     -4.132586     -0.490773
  C      -8.928992     -4.597797     -0.554417
  S      -9.541891     -5.266188     -2.091508
  C     -10.309488     -6.778172     -1.558198
  C     -11.386817     -7.258564     -2.292598
  C     -11.989137     -8.449263     -1.930151
  C     -11.524613     -9.161061     -0.835758
  C     -10.444344     -8.682413     -0.112299
  C      -9.828022     -7.498179     -0.473304
  C      -9.765914     -4.479441      0.546482
  C      -9.281883     -3.929382      1.717492
  C      -4.707555     -5.777475      6.735894
  C      -3.221443     -5.865084      6.354787
  C      -2.417579     -4.867684      7.237937
  C      -0.942829     -4.860402      6.974211
  C      -0.176776     -6.011739      7.140434
  C       1.189636     -6.001562      6.941622
  C       1.826921     -4.814782      6.605044
  S       3.583210     -4.737079      6.332097
  C       4.234871     -5.833628      7.568969
  C       3.693074     -5.900186      8.845449
  C       4.265224     -6.738230      9.785062
  C       5.383032     -7.492207      9.464774
  C       5.931105     -7.407706      8.194987
  C       5.359229     -6.581745      7.244354
  C       1.079919     -3.660856      6.419303
  C      -0.290187     -3.692663      6.595688
  H      -4.681085     -1.230708      2.716645
  H      -3.868900     -0.009121      1.714178
  H      -4.868302     -1.253103      0.960107
  H      -2.552594     -1.872802      0.642657
  H      -2.279956     -1.385037      3.627827
  H      -1.505879     -0.492123      2.300941
  H      -1.769051     -3.853842      3.901353
  H       0.205631     -5.409181      4.013836
  H       5.288267     -6.043125      1.789188
  H       7.435354     -4.831704      1.927120
  H       7.533396     -2.615382      3.016173
  H       5.483776     -1.635556      3.986622
  H       3.352651     -2.854695      3.867631
  H       2.399672     -2.890011      1.367791
  H       0.550351     -1.271495      1.379489
  H      -8.550671     -4.131323      5.292729
  H      -7.427816     -5.488571      5.402978
  H      -8.458888     -5.307771      3.982394
  H      -6.356802     -3.279072      4.864235
  H      -6.642255     -2.177945      2.805429
  H      -8.218679     -2.366680      3.603355
  H      -6.135455     -3.217891      0.743136
  H      -6.989256     -4.209247     -1.362648
  H     -11.744277     -6.694314     -3.141281
  H     -12.827908     -8.817990     -2.502124
  H     -12.000635    -10.087065     -0.549509
  H     -10.070504     -9.236465      0.736443
  H      -8.979430     -7.131573      0.085884
  H     -10.789202     -4.821884      0.483300
  H      -9.942218     -3.837354      2.567887
  H      -5.241436     -6.618909      6.298596
  H      -5.129019     -4.861608      6.327010
  H      -4.844382     -5.800799      7.815501
  H      -2.872299     -6.874981      6.631205
  H      -2.584811     -5.154477      8.280326
  H      -2.815619     -3.863696      7.093691
  H      -0.654799     -6.936132      7.431367
  H       1.765148     -6.908206      7.063861
  H       2.827794     -5.304366      9.097201
  H       3.838896     -6.793919     10.776050
  H       5.827268     -8.141753     10.204165
  H       6.804229     -7.990146      7.939798
  H       5.774335     -6.509143      6.249571
  H       1.577548     -2.742867      6.143353
  H      -0.853795     -2.781196      6.456363
  N      -3.775010     -2.612234      4.905348
117
Coordinates from ORCA-job /scratch/magstr/orcajob__5655478-8hgd/orca E -7538.208752144644
  N      -3.297172     -3.385900      1.895993
  C      -2.911877     -4.246700      0.787642
  C      -2.727325     -5.697823      1.240106
  N      -3.718701     -6.027575      2.268651
  C      -5.068037     -6.168060      1.694704
  C      -6.098542     -5.872250      2.776901
  N      -5.695850     -4.676115      3.507327
  Mo     -3.764095     -4.333833      3.608645
  N      -3.045784     -5.690607      4.915040
  C      -2.439249     -6.805344      4.205232
  C      -3.341772     -7.224937      3.039760
  H      -2.287619     -7.684333      4.853714
  H      -1.444024     -6.544693      3.806693
  H      -4.255516     -7.657349      3.463130
  H      -2.856506     -7.981297      2.400145
  H      -7.077033     -5.749908      2.292046
  H      -6.186558     -6.736960      3.464328
  H      -5.182278     -5.412216      0.911879
  H      -5.209775     -7.166808      1.249096
  H      -1.954764     -3.922232      0.338334
  H      -3.661721     -4.197793     -0.031395
  H      -1.732422     -5.796598      1.691484
  H      -2.789417     -6.387645      0.380066
  C      -4.182634     -1.069248      1.766506
  C      -2.965681     -1.994903      1.649124
  C      -1.849742     -1.489348      2.611183
  C      -0.696452     -2.442150      2.641529
  C      -0.797508     -3.641214      3.354184
  C       0.281095     -4.518383      3.404795
  C       1.445840     -4.241387      2.689491
  S       2.744691     -5.457943      2.711728
  C       4.236202     -4.497995      2.813004
  C       5.398693     -5.057123      2.277079
  C       6.605462     -4.373833      2.378121
  C       6.658356     -3.131596      3.005171
  C       5.497959     -2.581267      3.543914
  C       4.288962     -3.261506      3.459011
  C       1.534674     -3.078699      1.921822
  C       0.475465     -2.180688      1.926061
  C      -7.876320     -4.769360      4.743833
  C      -6.782877     -3.915045      4.079795
  C      -7.419407     -2.879674      3.084763
  C      -7.981636     -3.456767      1.823027
  C      -7.178072     -3.556784      0.680928
  C      -7.665750     -4.112460     -0.495288
  C      -8.983003     -4.566976     -0.550681
  S      -9.608487     -5.228920     -2.084474
  C     -10.378978     -6.746048     -1.563112
  C     -11.466898     -7.214035     -2.304121
  C     -12.076800     -8.414199     -1.956137
  C     -11.611392     -9.149107     -0.868797
  C     -10.521130     -8.683448     -0.137607
  C      -9.896476     -7.490589     -0.484121
  C      -9.812608     -4.438291      0.564641
  C      -9.309823     -3.892431      1.738062
  C      -4.713532     -5.785739      6.722050
  C      -3.226963     -5.878503      6.337811
  C      -2.427415     -4.874053      7.213246
  C      -0.944756     -4.860219      6.965326
  C      -0.172819     -6.014380      7.142018
  C       1.202860     -6.000850      6.960274
  C       1.848138     -4.806546      6.633889
  S       3.608316     -4.718914      6.385303
  C       4.273831     -5.803184      7.627836
  C       3.738219     -5.878710      8.915698
  C       4.331076     -6.711427      9.857939
  C       5.464926     -7.452738      9.531762
  C       6.007058     -7.359672      8.252732
  C       5.414046     -6.539520      7.298527
  C       1.095020     -3.649834      6.436578
  C      -0.286669     -3.686193      6.592853
  H      -4.684701     -1.250204      2.721492
  H      -3.877543     -0.019423      1.710600
  H      -4.890771     -1.266271      0.955374
  H      -2.566919     -1.888960      0.624724
  H      -2.288643     -1.401952      3.612526
  H      -1.518392     -0.499559      2.276131
  H      -1.742538     -3.862455      3.889498
  H       0.247763     -5.418194      4.014642
  H       5.348869     -6.026229      1.786680
  H       7.507172     -4.813449      1.959118
  H       7.601254     -2.596187      3.077862
  H       5.532674     -1.617965      4.046714
  H       3.389549     -2.838552      3.898215
  H       2.429769     -2.872884      1.341550
  H       0.556532     -1.261251      1.349489
  H      -8.540423     -4.125164      5.327047
  H      -7.423173     -5.500905      5.419408
  H      -8.479546     -5.306850      4.006587
  H      -6.342759     -3.289348      4.870512
  H      -6.626516     -2.173116      2.820837
  H      -8.203768     -2.345196      3.634001
  H      -6.148370     -3.210723      0.734113
  H      -7.034603     -4.196739     -1.376725
  H     -11.828712     -6.632408     -3.148239
  H     -12.924585     -8.772040     -2.534804
  H     -12.094521    -10.082792     -0.593547
  H     -10.145467     -9.255877      0.707056
  H      -9.039429     -7.135492      0.082304
  H     -10.845945     -4.770857      0.510838
  H      -9.965458     -3.794286      2.600359
  H      -5.258116     -6.633301      6.291831
  H      -5.136607     -4.865958      6.308937
  H      -4.846618     -5.800019      7.808679
  H      -2.878317     -6.887500      6.619540
  H      -2.605287     -5.156853      8.260278
  H      -2.832162     -3.867108      7.058477
  H      -0.655713     -6.946852      7.427575
  H       1.779696     -6.911300      7.088020
  H       2.860870     -5.292741      9.174364
  H       3.908148     -6.772840     10.857710
  H       5.925863     -8.098950     10.274080
  H       6.893230     -7.932668      7.991644
  H       5.826256     -6.463192      6.294965
  H       1.596938     -2.723918      6.164995
  H      -0.857470     -2.772330      6.443878
  N      -3.798584     -2.730403      4.823685
117
Coordinates from ORCA-job /scratch/magstr/orcajob__5655478-8hgd/orca E -7538.247010730152
  N      -3.304789     -3.402636      1.888037
  C      -2.920344     -4.265449      0.769566
  C      -2.734271     -5.719432      1.214189
  N      -3.729544     -6.054660      2.249525
  C      -5.089729     -6.190184      1.680114
  C      -6.113738     -5.889911      2.769424
  N      -5.708143     -4.687108      3.505539
  Mo     -3.775928     -4.339612      3.609098
  N      -3.044299     -5.705397      4.897274
  C      -2.436273     -6.830670      4.184808
  C      -3.344587     -7.257656      3.024980
  H      -2.280862     -7.705646      4.837819
  H      -1.441178     -6.570036      3.783056
  H      -4.258567     -7.690626      3.451655
  H      -2.861543     -8.015314      2.383338
  H      -7.094634     -5.764502      2.287897
  H      -6.201777     -6.754913      3.457516
  H      -5.205329     -5.432553      0.896118
  H      -5.235870     -7.188770      1.233761
  H      -1.964343     -3.938378      0.321291
  H      -3.671835     -4.210606     -0.047690
  H      -1.737631     -5.820633      1.665219
  H      -2.797743     -6.408360      0.352907
  C      -4.185977     -1.076799      1.769225
  C      -2.970250     -2.001736      1.645885
  C      -1.852091     -1.495444      2.602982
  C      -0.690460     -2.440428      2.633972
  C      -0.781131     -3.640510      3.350260
  C       0.300212     -4.520112      3.406216
  C       1.467551     -4.240665      2.687298
  S       2.769216     -5.451931      2.714465
  C       4.258106     -4.488687      2.820259
  C       5.426220     -5.049582      2.286490
  C       6.637322     -4.365104      2.391923
  C       6.690508     -3.118959      3.020147
  C       5.524800     -2.566002      3.556399
  C       4.311895     -3.247209      3.468111
  C       1.549735     -3.074103      1.914903
  C       0.484378     -2.177080      1.916293
  C      -7.881005     -4.766722      4.757788
  C      -6.790930     -3.913077      4.089610
  C      -7.417689     -2.871656      3.098413
  C      -7.987139     -3.444616      1.834541
  C      -7.184434     -3.552401      0.688473
  C      -7.677973     -4.109252     -0.490537
  C      -9.001997     -4.556975     -0.546249
  S      -9.626360     -5.217021     -2.079218
  C     -10.405440     -6.733120     -1.566496
  C     -11.494829     -7.192406     -2.319280
  C     -12.115737     -8.395375     -1.982389
  C     -11.661569     -9.142889     -0.893866
  C     -10.570232     -8.686263     -0.150020
  C      -9.934164     -7.491315     -0.485281
  C      -9.831456     -4.418872      0.574524
  C      -9.322143     -3.872728      1.749764
  C      -4.713849     -5.784332      6.716732
  C      -3.228427     -5.881491      6.329686
  C      -2.430312     -4.873387      7.197588
  C      -0.943734     -4.856360      6.958399
  C      -0.168976     -6.012560      7.143415
  C       1.211742     -5.998738      6.971058
  C       1.862558     -4.801146      6.646778
  S       3.623118     -4.709234      6.410062
  C       4.291872     -5.787642      7.655383
  C       3.757584     -5.871346      8.948872
  C       4.360191     -6.702956      9.891909
  C       5.503890     -7.436625      9.563170
  C       6.044802     -7.336010      8.279921
  C       5.441664     -6.517241      7.324160
  C       1.106266     -3.642549      6.441277
  C      -0.281949     -3.680184      6.586944
  H      -4.683579     -1.258239      2.729931
  H      -3.879644     -0.023899      1.714019
  H      -4.902200     -1.270342      0.959823
  H      -2.573898     -1.898058      0.620070
  H      -2.292582     -1.408207      3.607125
  H      -1.525234     -0.502608      2.264675
  H      -1.725440     -3.861330      3.888890
  H       0.266533     -5.418630      4.023786
  H       5.378719     -6.021273      1.793901
  H       7.542277     -4.807214      1.974409
  H       7.636415     -2.582958      3.095594
  H       5.558954     -1.599821      4.060563
  H       3.409795     -2.821344      3.906748
  H       2.446052     -2.865035      1.332448
  H       0.561324     -1.255991      1.335585
  H      -8.540580     -4.119607      5.348494
  H      -7.426278     -5.504236      5.430956
  H      -8.494735     -5.303136      4.022899
  H      -6.341286     -3.291458      4.879102
  H      -6.617953     -2.169340      2.834480
  H      -8.197097     -2.328885      3.651752
  H      -6.148938     -3.212841      0.739753
  H      -7.044757     -4.200099     -1.373615
  H     -11.850383     -6.602319     -3.164344
  H     -12.964184     -8.745026     -2.570947
  H     -12.153576    -10.078071     -0.627376
  H     -10.202808     -9.268095      0.695930
  H      -9.076747     -7.144551      0.091395
  H     -10.869901     -4.744880      0.523180
  H      -9.977717     -3.768266      2.615524
  H      -5.266860     -6.634158      6.293031
  H      -5.138018     -4.862718      6.301961
  H      -4.842690     -5.792362      7.807055
  H      -2.880469     -6.890355      6.613786
  H      -2.613556     -5.152340      8.247377
  H      -2.838495     -3.865459      7.035573
  H      -0.654910     -6.947863      7.428015
  H       1.788737     -6.911367      7.104366
  H       2.873307     -5.291939      9.210828
  H       3.937495     -6.769641     10.894907
  H       5.972420     -8.081971     10.306073
  H       6.938025     -7.902697      8.015906
  H       5.854080     -6.437343      6.317459
  H       1.610237     -2.713609      6.170343
  H      -0.856699     -2.766140      6.431074
  N      -3.819624     -2.850522      4.741909
117
Coordinates from ORCA-job /scratch/magstr/orcajob__5655478-8hgd/orca E -7538.271015232384
  N      -3.313758     -3.412656      1.881985
  C      -2.933919     -4.280113      0.758457
  C      -2.749425     -5.736932      1.197429
  N      -3.745735     -6.075026      2.237030
  C      -5.113508     -6.203851      1.675949
  C      -6.131063     -5.894283      2.771057
  N      -5.725198     -4.685447      3.508099
  Mo     -3.791184     -4.330728      3.615838
  N      -3.044354     -5.707394      4.884426
  C      -2.440677     -6.842058      4.170781
  C      -3.354933     -7.278010      3.017921
  H      -2.281974     -7.710931      4.831010
  H      -1.446541     -6.583474      3.764380
  H      -4.268803     -7.709369      3.448847
  H      -2.875012     -8.038623      2.376095
  H      -7.113632     -5.766233      2.292564
  H      -6.220038     -6.756951      3.462095
  H      -5.228936     -5.447343      0.889222
  H      -5.266612     -7.203117      1.232247
  H      -1.978523     -3.952353      0.310529
  H      -3.687181     -4.219531     -0.056354
  H      -1.751972     -5.841442      1.648200
  H      -2.815214     -6.425605      0.335681
  C      -4.187074     -1.080033      1.764927
  C      -2.974354     -2.006584      1.638037
  C      -1.851248     -1.496769      2.585826
  C      -0.683284     -2.434150      2.619024
  C      -0.763990     -3.629884      3.343828
  C       0.317175     -4.511007      3.404585
  C       1.483829     -4.233975      2.679583
  S       2.786971     -5.440851      2.714055
  C       4.272676     -4.474870      2.826402
  C       5.445354     -5.035800      2.297394
  C       6.658112     -4.351557      2.410345
  C       6.709867     -3.104401      3.040085
  C       5.539810     -2.550645      3.571080
  C       4.325694     -3.231758      3.476415
  C       1.559571     -3.068995      1.899396
  C       0.491256     -2.173356      1.896261
  C      -7.892662     -4.758361      4.766887
  C      -6.806582     -3.903400      4.097197
  C      -7.425741     -2.860752      3.106259
  C      -7.997357     -3.432555      1.840853
  C      -7.194733     -3.546450      0.693948
  C      -7.689640     -4.107867     -0.484866
  C      -9.016357     -4.553390     -0.541496
  S      -9.635077     -5.216468     -2.072966
  C     -10.415344     -6.733338     -1.566445
  C     -11.501170     -7.190264     -2.329480
  C     -12.125453     -8.396277     -2.002451
  C     -11.679911     -9.150065     -0.912784
  C     -10.592715     -8.695745     -0.157854
  C      -9.952826     -7.498371     -0.483361
  C      -9.846235     -4.407487      0.581039
  C      -9.335100     -3.857949      1.755558
  C      -4.707677     -5.773426      6.717828
  C      -3.224875     -5.874394      6.324377
  C      -2.423134     -4.867176      7.186932
  C      -0.934174     -4.850283      6.954563
  C      -0.161473     -6.010166      7.141105
  C       1.221668     -5.999493      6.977574
  C       1.879792     -4.800731      6.661877
  S       3.640109     -4.708635      6.435377
  C       4.306894     -5.790150      7.677347
  C       3.773872     -5.885470      8.973011
  C       4.380997     -6.721397      9.911422
  C       5.529402     -7.449293      9.577861
  C       6.069318     -7.337657      8.293459
  C       5.461080     -6.515001      7.341638
  C       1.125253     -3.638879      6.455118
  C      -0.266324     -3.674037      6.590347
  H      -4.678274     -1.254947      2.731894
  H      -3.878309     -0.026240      1.704427
  H      -4.912374     -1.272429      0.961353
  H      -2.582350     -1.911176      0.609635
  H      -2.289421     -1.404093      3.591843
  H      -1.528889     -0.503776      2.239682
  H      -1.704606     -3.846565      3.889389
  H       0.283423     -5.403555      4.032789
  H       5.401300     -6.007994      1.802055
  H       7.565839     -4.794931      1.996207
  H       7.657064     -2.568439      3.120719
  H       5.572062     -1.583655      4.077164
  H       3.421163     -2.804719      3.912850
  H       2.455210     -2.860623      1.313099
  H       0.564171     -1.254551      1.308262
  H      -8.551908     -4.111093      5.361107
  H      -7.436637     -5.497963      5.439496
  H      -8.511212     -5.295987      4.033976
  H      -6.351480     -3.283612      4.885325
  H      -6.622619     -2.160162      2.843396
  H      -8.203178     -2.312381      3.659941
  H      -6.156495     -3.209815      0.743774
  H      -7.054006     -4.204876     -1.367452
  H     -11.852579     -6.596136     -3.175489
  H     -12.970934     -8.742964     -2.599835
  H     -12.175021    -10.087391     -0.653691
  H     -10.231480     -9.282126      0.689604
  H      -9.098663     -7.154266      0.102409
  H     -10.887037     -4.730785      0.531237
  H      -9.991164     -3.748566      2.622417
  H      -5.269758     -6.622032      6.299202
  H      -5.133422     -4.849093      6.307380
  H      -4.829386     -5.779608      7.810709
  H      -2.877807     -6.884499      6.606046
  H      -2.609400     -5.145131      8.237922
  H      -2.831825     -3.857978      7.023702
  H      -0.652344     -6.946674      7.419845
  H       1.795801     -6.915706      7.111144
  H       2.886263     -5.310753      9.239934
  H       3.958356     -6.796135     10.915557
  H       6.001578     -8.098284     10.317453
  H       6.965877     -7.899758      8.024579
  H       5.873627     -6.428797      6.333762
  H       1.633174     -2.708608      6.189438
  H      -0.840851     -2.758330      6.432779
  N      -3.843525     -2.951900      4.662173
117
Coordinates from ORCA-job /scratch/magstr/orcajob__5655478-8hgd/orca E -7538.283801387577
  N      -3.330665     -3.413058      1.875997
  C      -2.969440     -4.290199      0.753102
  C      -2.790630     -5.747781      1.189186
  N      -3.782604     -6.085872      2.232557
  C      -5.157293     -6.203438      1.690581
  C      -6.161193     -5.875490      2.793224
  N      -5.755731     -4.658949      3.518210
  Mo     -3.818566     -4.290660      3.633155
  N      -3.053096     -5.688468      4.873297
  C      -2.466547     -6.835327      4.161671
  C      -3.389394     -7.281152      3.022865
  H      -2.306125     -7.692839      4.836071
  H      -1.473215     -6.586725      3.746646
  H      -4.303098     -7.705605      3.462023
  H      -2.917532     -8.049145      2.382639
  H      -7.147239     -5.747531      2.322160
  H      -6.250127     -6.729957      3.493961
  H      -5.271549     -5.455100      0.895218
  H      -5.326865     -7.205580      1.258169
  H      -2.015918     -3.966150      0.299232
  H      -3.729074     -4.222223     -0.054495
  H      -1.792438     -5.859772      1.637653
  H      -2.862576     -6.436217      0.327171
  C      -4.193262     -1.075522      1.745410
  C      -2.986793     -2.007906      1.615058
  C      -1.846332     -1.486114      2.535459
  C      -0.669251     -2.411923      2.571525
  C      -0.729647     -3.590741      3.324449
  C       0.349506     -4.472616      3.383704
  C       1.504549     -4.207857      2.635414
  S       2.810684     -5.408846      2.678027
  C       4.290474     -4.439765      2.820981
  C       5.473374     -4.995851      2.309691
  C       6.685170     -4.317120      2.458467
  C       6.726695     -3.076985      3.102068
  C       5.546118     -2.526278      3.612515
  C       4.333555     -3.203999      3.485629
  C       1.566262     -3.054152      1.836612
  C       0.495595     -2.161800      1.828855
  C      -7.919708     -4.731326      4.774666
  C      -6.838426     -3.872982      4.105536
  C      -7.450242     -2.836481      3.107617
  C      -8.017896     -3.411608      1.840976
  C      -7.212146     -3.535936      0.697844
  C      -7.700709     -4.116076     -0.474668
  C      -9.026329     -4.565461     -0.532765
  S      -9.633069     -5.243264     -2.060429
  C     -10.400689     -6.766225     -1.556602
  C     -11.473977     -7.234369     -2.330721
  C     -12.085190     -8.449794     -2.015086
  C     -11.642418     -9.201379     -0.923090
  C     -10.569940     -8.734432     -0.155014
  C      -9.941613     -7.528746     -0.470527
  C      -9.859835     -4.406795      0.585673
  C      -9.353914     -3.842700      1.755050
  C      -4.690079     -5.741919      6.734457
  C      -3.213850     -5.843423      6.320433
  C      -2.397550     -4.839951      7.171124
  C      -0.907235     -4.835106      6.945781
  C      -0.147676     -6.005518      7.123767
  C       1.237005     -6.006896      6.976357
  C       1.911635     -4.809694      6.688273
  S       3.672510     -4.729127      6.476347
  C       4.321664     -5.839717      7.699407
  C       3.781744     -5.962834      8.989826
  C       4.381693     -6.819641      9.913245
  C       5.531412     -7.541705      9.571752
  C       6.078418     -7.403135      8.293190
  C       5.475393     -6.561660      7.354997
  C       1.169963     -3.637783      6.491465
  C      -0.223312     -3.661555      6.605804
  H      -4.664284     -1.223381      2.727344
  H      -3.881029     -0.023864      1.658164
  H      -4.938246     -1.277748      0.962412
  H      -2.610978     -1.937211      0.578593
  H      -2.269284     -1.373672      3.545885
  H      -1.535108     -0.496922      2.167679
  H      -1.656276     -3.793365      3.894133
  H       0.324461     -5.347551      4.035741
  H       5.439149     -5.961143      1.799590
  H       7.600469     -4.758349      2.058049
  H       7.673249     -2.543911      3.208632
  H       5.569434     -1.565069      4.130666
  H       3.421650     -2.780694      3.910555
  H       2.454817     -2.852938      1.236466
  H       0.557906     -1.253597      1.222559
  H      -8.584911     -4.086050      5.366038
  H      -7.462667     -5.467141      5.451387
  H      -8.536227     -5.274827      4.043522
  H      -6.379363     -3.252503      4.890805
  H      -6.647057     -2.134177      2.848089
  H      -8.229309     -2.282947      3.655444
  H      -6.174051     -3.197645      0.746544
  H      -7.059323     -4.226718     -1.351911
  H     -11.827702     -6.641218     -3.176889
  H     -12.920866     -8.804349     -2.622190
  H     -12.128794    -10.145567     -0.671435
  H     -10.210559     -9.318419      0.695288
  H      -9.098354     -7.175648      0.125517
  H     -10.900473     -4.731882      0.536379
  H     -10.012846     -3.725484      2.619219
  H      -5.265350     -6.583634      6.319110
  H      -5.120636     -4.810357      6.344732
  H      -4.793840     -5.756316      7.829817
  H      -2.865640     -6.856184      6.591807
  H      -2.586317     -5.111718      8.223868
  H      -2.800865     -3.828105      7.008674
  H      -0.651432     -6.941140      7.383223
  H       1.800592     -6.931989      7.101913
  H       2.893428     -5.392009      9.264329
  H       3.952819     -6.914991     10.913322
  H       5.998125     -8.207545     10.300114
  H       6.975233     -7.961686      8.016543
  H       5.892303     -6.458913      6.350065
  H       1.689087     -2.708338      6.244454
  H      -0.788680     -2.738979      6.452922
  N      -3.889724     -2.962290      4.633804
117
Coordinates from ORCA-job /scratch/magstr/orcajob__5655478-8hgd/orca E -7538.290889306712
  N      -3.339402     -3.418849      1.890576
  C      -2.996854     -4.299892      0.767976
  C      -2.827175     -5.758425      1.197315
  N      -3.817119     -6.100351      2.237310
  C      -5.195136     -6.203649      1.711292
  C      -6.188257     -5.860742      2.817974
  N      -5.784999     -4.640415      3.532677
  Mo     -3.846076     -4.258750      3.663745
  N      -3.067155     -5.683089      4.870210
  C      -2.494852     -6.836438      4.160883
  C      -3.423720     -7.287388      3.033528
  H      -2.333305     -7.684001      4.847396
  H      -1.501208     -6.595283      3.740657
  H      -4.337307     -7.707078      3.477708
  H      -2.958025     -8.060470      2.394168
  H      -7.176645     -5.732642      2.352299
  H      -6.278763     -6.708779      3.525904
  H      -5.305558     -5.462689      0.908535
  H      -5.382719     -7.207077      1.287892
  H      -2.043895     -3.979558      0.310504
  H      -3.761464     -4.221004     -0.033480
  H      -1.830142     -5.880708      1.646135
  H      -2.902013     -6.442055      0.331113
  C      -4.196800     -1.079348      1.755246
  C      -2.995137     -2.014993      1.617461
  C      -1.837981     -1.484568      2.511288
  C      -0.652708     -2.399539      2.542912
  C      -0.691787     -3.561905      3.321471
  C       0.382938     -4.446864      3.369100
  C       1.521880     -4.195340      2.592924
  S       2.829157     -5.393990      2.629073
  C       4.303341     -4.422197      2.798486
  C       5.494890     -4.973221      2.303836
  C       6.703906     -4.299326      2.485060
  C       6.734441     -3.065761      3.140041
  C       5.544665     -2.517903      3.629725
  C       4.335209     -3.193086      3.473774
  C       1.569470     -3.050756      1.781215
  C       0.498610     -2.159711      1.776709
  C      -7.951639     -4.713300      4.779214
  C      -6.870224     -3.853038      4.116276
  C      -7.470165     -2.819258      3.111890
  C      -8.029466     -3.393164      1.841088
  C      -7.215925     -3.527254      0.705713
  C      -7.694222     -4.122209     -0.462667
  C      -9.018989     -4.571779     -0.528331
  S      -9.611594     -5.258112     -2.056307
  C     -10.375079     -6.783807     -1.558294
  C     -11.432417     -7.260328     -2.348005
  C     -12.034727     -8.482428     -2.045577
  C     -11.602364     -9.231311     -0.948539
  C     -10.548670     -8.754022     -0.162520
  C      -9.927625     -7.542703     -0.466327
  C      -9.860206     -4.401993      0.581830
  C      -9.363466     -3.827491      1.748887
  C      -4.678247     -5.732546      6.755684
  C      -3.207952     -5.827183      6.322209
  C      -2.380901     -4.819556      7.152961
  C      -0.890884     -4.826678      6.929780
  C      -0.140839     -6.003030      7.106991
  C       1.244284     -6.013414      6.971414
  C       1.929217     -4.819650      6.694673
  S       3.689554     -4.748691      6.485023
  C       4.329263     -5.869325      7.702070
  C       3.789272     -5.997742      8.990931
  C       4.386631     -6.859106      9.910264
  C       5.535178     -7.580680      9.567221
  C       6.082262     -7.437650      8.290017
  C       5.479800     -6.593952      7.354941
  C       1.196510     -3.642308      6.500307
  C      -0.196498     -3.657406      6.601025
  H      -4.644847     -1.202709      2.751300
  H      -3.884334     -0.030102      1.642510
  H      -4.961063     -1.291987      0.994691
  H      -2.636815     -1.964164      0.573637
  H      -2.243346     -1.356930      3.526898
  H      -1.540482     -0.497456      2.126865
  H      -1.599032     -3.749280      3.918962
  H       0.367395     -5.307114      4.038778
  H       5.470326     -5.931392      1.780480
  H       7.625849     -4.737935      2.097883
  H       7.678964     -2.534926      3.270044
  H       5.558554     -1.561672      4.156805
  H       3.416246     -2.773338      3.885590
  H       2.448585     -2.857019      1.164945
  H       0.549396     -1.261258      1.155339
  H      -8.623809     -4.070115      5.365352
  H      -7.497571     -5.446283      5.460729
  H      -8.563316     -5.259717      4.046588
  H      -6.408707     -3.235003      4.901716
  H      -6.665129     -2.115728      2.861253
  H      -8.252029     -2.260924      3.651504
  H      -6.178094     -3.189884      0.758598
  H      -7.044091     -4.246337     -1.331329
  H     -11.782430     -6.667970     -3.195938
  H     -12.857750     -8.843106     -2.665764
  H     -12.083265    -10.180265     -0.705796
  H     -10.197639     -9.335030      0.692955
  H      -9.098309     -7.182036      0.143628
  H     -10.900689     -4.726343      0.527569
  H     -10.028288     -3.703123      2.607247
  H      -5.260719     -6.569404      6.341979
  H      -5.117239     -4.795727      6.387977
  H      -4.765287     -5.757130      7.852431
  H      -2.853310     -6.839889      6.585760
  H      -2.569633     -5.074251      8.210136
  H      -2.781490     -3.808099      6.982220
  H      -0.653071     -6.935966      7.357860
  H       1.800935     -6.943455      7.097768
  H       2.902244     -5.426271      9.267704
  H       3.957027     -6.957803     10.909397
  H       6.000062     -8.250352     10.292753
  H       6.977238     -7.997254      8.010591
  H       5.894795     -6.492482      6.349496
  H       1.722077     -2.714960      6.261634
  H      -0.755512     -2.731629      6.445606
  N      -3.940623     -2.927363      4.668986
117
Coordinates from ORCA-job /scratch/magstr/orcajob__5655478-8hgd/orca E -7538.295923795575
  N      -3.332982     -3.435864      1.928642
  C      -2.999960     -4.315513      0.805658
  C      -2.842222     -5.776187      1.224739
  N      -3.836423     -6.127921      2.251247
  C      -5.213639     -6.216557      1.733086
  C      -6.205487     -5.861702      2.836246
  N      -5.809914     -4.639440      3.546792
  Mo     -3.872564     -4.242445      3.707133
  N      -3.077354     -5.686856      4.878538
  C      -2.508886     -6.842046      4.175048
  C      -3.440489     -7.302758      3.054887
  H      -2.343314     -7.679419      4.873065
  H      -1.514961     -6.600814      3.753050
  H      -4.352626     -7.722969      3.501521
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  H      -7.193356     -5.734606      2.368414
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  H      -5.418631     -7.219852      1.315208
  H      -2.044332     -3.997584      0.351621
  H      -3.764211     -4.223917      0.005003
  H      -1.849091     -5.907577      1.679783
  H      -2.910663     -6.450403      0.349757
  C      -4.191344     -1.095664      1.797346
  C      -2.991718     -2.030269      1.649846
  C      -1.823302     -1.494414      2.522042
  C      -0.633452     -2.401910      2.537213
  C      -0.654018     -3.552711      3.332277
  C       0.413493     -4.445407      3.358314
  C       1.534913     -4.205455      2.553983
  S       2.841783     -5.405154      2.568410
  C       4.310870     -4.430546      2.761198
  C       5.508180     -4.969403      2.267791
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  C       6.734130     -3.072422      3.145019
  C       5.538276     -2.535344      3.630626
  C       4.332803     -3.211640      3.453724
  C       1.569389     -3.065512      1.736038
  C       0.501088     -2.171724      1.743794
  C      -7.986992     -4.710997      4.778302
  C      -6.901078     -3.851286      4.124868
  C      -7.487603     -2.816208      3.116564
  C      -8.035961     -3.385734      1.840037
  C      -7.212210     -3.523520      0.713340
  C      -7.679857     -4.121311     -0.457000
  C      -9.004442     -4.568810     -0.535213
  S      -9.582773     -5.253230     -2.068470
  C     -10.353880     -6.776893     -1.579705
  C     -11.394998     -7.255873     -2.388888
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  C     -11.587170     -9.226357     -0.992701
  C     -10.552041     -8.744988     -0.185640
  C      -9.928149     -7.532831     -0.478009
  C      -9.855247     -4.396057      0.566753
  C      -9.368854     -3.820164      1.736777
  C      -4.675252     -5.737937      6.777025
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  C      -0.890782     -4.812004      6.923934
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  C       1.242093     -6.002197      6.975274
  C       1.929598     -4.811381      6.692675
  S       3.688203     -4.744565      6.471677
  C       4.331066     -5.863070      7.688257
  C       3.797130     -5.987712      8.979360
  C       4.398858     -6.844763      9.899137
  C       5.546573     -7.565985      9.554612
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  C       5.479503     -6.589544      7.338897
  C       1.199136     -3.633240      6.496462
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  H      -4.620194     -1.204471      2.803504
  H      -3.882320     -0.047503      1.667509
  H      -4.969784     -1.316661      1.054451
  H      -2.647232     -1.988892      0.600862
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  H      -1.540636     -0.506396      2.128653
  H      -1.537134     -3.725132      3.960183
  H       0.404326     -5.298896      4.035795
  H       5.491810     -5.917555      1.726736
  H       7.639267     -4.725219      2.084592
  H       7.675465     -2.540950      3.291809
  H       5.544199     -1.587013      4.171354
  H       3.408725     -2.800773      3.862558
  H       2.437559     -2.878883      1.102381
  H       0.541078     -1.280000      1.112614
  H      -8.665433     -4.068883      5.358093
  H      -7.538845     -5.442514      5.465009
  H      -8.593273     -5.257876      4.042353
  H      -6.440355     -3.237699      4.913596
  H      -6.679526     -2.111924      2.877871
  H      -8.273129     -2.254371      3.647609
  H      -6.174571     -3.188764      0.774627
  H      -7.020305     -4.250785     -1.317330
  H     -11.732073     -6.664295     -3.242222
  H     -12.809045     -8.841679     -2.734329
  H     -12.070059    -10.176193     -0.758946
  H     -10.217547     -9.323558      0.677704
  H      -9.113053     -7.168916      0.148767
  H     -10.895598     -4.718582      0.503354
  H     -10.040715     -3.693466      2.588903
  H      -5.254541     -6.576296      6.363889
  H      -5.125842     -4.801400      6.421914
  H      -4.754618     -5.768090      7.874218
  H      -2.842298     -6.827786      6.599954
  H      -2.569040     -5.030177      8.208096
  H      -2.782743     -3.790994      6.958300
  H      -0.657404     -6.919768      7.359017
  H       1.796970     -6.932419      7.108300
  H       2.910988     -5.416085      9.257825
  H       3.973370     -6.939994     10.900032
  H       6.015068     -8.232029     10.280672
  H       6.980847     -7.988038      7.992840
  H       5.888484     -6.495033      6.330852
  H       1.725249     -2.707217      6.255581
  H      -0.750646     -2.719499      6.435008
  N      -3.992053     -2.906539      4.722890
117
Coordinates from ORCA-job /scratch/magstr/orcajob__5655478-8hgd/orca E -7538.299179882353
  N      -3.326271     -3.444758      1.976234
  C      -3.002871     -4.324048      0.852503
  C      -2.857287     -5.786591      1.264464
  N      -3.857495     -6.146429      2.277059
  C      -5.232815     -6.223284      1.763678
  C      -6.225826     -5.856031      2.861300
  N      -5.837287     -4.629499      3.564282
  Mo     -3.903758     -4.220004      3.753146
  N      -3.092132     -5.671733      4.899000
  C      -2.526226     -6.831809      4.205886
  C      -3.460273     -7.306524      3.093215
  H      -2.356619     -7.658190      4.915897
  H      -1.533487     -6.592174      3.780100
  H      -4.370452     -7.725960      3.544724
  H      -2.990286     -8.091113      2.469577
  H      -7.212807     -5.733479      2.389617
  H      -6.323929     -6.695846      3.578489
  H      -5.328953     -5.495504      0.947312
  H      -5.454269     -7.226821      1.352835
  H      -2.044748     -4.011411      0.399789
  H      -3.767135     -4.221070      0.052991
  H      -1.868242     -5.924865      1.725986
  H      -2.916708     -6.451665      0.381010
  C      -4.190754     -1.104399      1.847643
  C      -2.992115     -2.037361      1.688889
  C      -1.810394     -1.498279      2.538163
  C      -0.619510     -2.404113      2.529957
  C      -0.622181     -3.544409      3.340005
  C       0.438797     -4.445502      3.342387
  C       1.539306     -4.218508      2.506335
  S       2.848287     -5.417072      2.497217
  C       4.310821     -4.437170      2.715109
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  C       6.722076     -3.070393      3.141535
  C       5.517084     -2.542139      3.613758
  C       4.317319     -3.222854      3.415780
  C       1.558085     -3.084901      1.679359
  C       0.493842     -2.186417      1.703835
  C      -8.025513     -4.699101      4.779173
  C      -6.935035     -3.840153      4.134069
  C      -7.510622     -2.807486      3.118877
  C      -8.043013     -3.379288      1.837368
  C      -7.204480     -3.520976      0.722502
  C      -7.655782     -4.124103     -0.451102
  C      -8.978677     -4.573594     -0.545274
  S      -9.537169     -5.259369     -2.085006
  C     -10.308803     -6.785804     -1.607146
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  C     -11.933719     -8.498472     -2.156162
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  C      -9.899706     -7.538686     -0.497282
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  C      -4.674316     -5.718925      6.813213
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  C      -2.381885     -4.752543      7.148657
  C      -0.892448     -4.780658      6.927706
  C      -0.155027     -5.963394      7.113534
  C       1.229714     -5.989654      6.980944
  C       1.927822     -4.806917      6.691192
  S       3.684527     -4.759293      6.451098
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  C       5.465916     -6.622532      7.301418
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  C      -0.183834     -3.620090      6.598783
  H      -4.598586     -1.198769      2.863942
  H      -3.887123     -0.057438      1.697611
  H      -4.983465     -1.337004      1.123726
  H      -2.663288     -2.002344      0.634609
  H      -2.176130     -1.360871      3.567942
  H      -1.541094     -0.509070      2.138214
  H      -1.481420     -3.699954      4.000489
  H       0.439263     -5.292971      4.027597
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  H       7.649017     -4.710618      2.080145
  H       7.658661     -2.535745      3.305353
  H       5.511028     -1.597549      4.160769
  H       3.385542     -2.819051      3.814167
  H       2.412954     -2.906698      1.025511
  H       0.521866     -1.301504      1.062801
  H      -8.711837     -4.056435      5.348784
  H      -7.583096     -5.425850      5.474663
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  H      -6.478475     -3.227679      4.925542
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  H      -8.302555     -2.244195      3.638873
  H      -6.168107     -3.185529      0.795482
  H      -6.983567     -4.256767     -1.300878
  H     -11.659346     -6.680895     -3.293121
  H     -12.729241     -8.865622     -2.806967
  H     -12.017647    -10.196547     -0.818761
  H     -10.199469     -9.330913      0.653159
  H      -9.099514     -7.169301      0.145103
  H     -10.882533     -4.722976      0.469783
  H     -10.055589     -3.689625      2.562898
  H      -5.250010     -6.559181      6.399691
  H      -5.135494     -4.783161      6.469534
  H      -4.745488     -5.755452      7.910831
  H      -2.833002     -6.790160      6.631842
  H      -2.571798     -4.955480      8.217193
  H      -2.780519     -3.747731      6.939604
  H      -0.677272     -6.889074      7.367734
  H       1.775995     -6.924112      7.117376
  H       2.930157     -5.420466      9.245447
  H       3.996035     -6.950001     10.879457
  H       6.019578     -8.261348     10.241768
  H       6.961531     -8.032730      7.942179
  H       5.863613     -6.536582      6.288246
  H       1.741718     -2.701270      6.251640
  H      -0.733027     -2.690099      6.436588
  N      -4.039465     -2.885297      4.769634
117
Coordinates from ORCA-job /scratch/magstr/orcajob__5655478-8hgd/orca E -7538.301593614643
  N      -3.334258     -3.437797      2.020049
  C      -3.039111     -4.312659      0.885989
  C      -2.899696     -5.778695      1.283470
  N      -3.895182     -6.151207      2.292140
  C      -5.273765     -6.219062      1.795413
  C      -6.257261     -5.847353      2.899557
  N      -5.871561     -4.616998      3.594243
  Mo     -3.941085     -4.192084      3.793147
  N      -3.103880     -5.652605      4.906401
  C      -2.542172     -6.813281      4.214012
  C      -3.487203     -7.299056      3.114535
  H      -2.361854     -7.632453      4.930040
  H      -1.553583     -6.570900      3.777448
  H      -4.391042     -7.719902      3.578139
  H      -3.019197     -8.089049      2.495048
  H      -7.249004     -5.732207      2.435282
  H      -6.346847     -6.684595      3.621023
  H      -5.373271     -5.495495      0.975657
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  H      -2.084653     -4.005550      0.421461
  H      -3.815405     -4.193987      0.099089
  H      -1.909503     -5.924974      1.739984
  H      -2.959142     -6.431444      0.389707
  C      -4.192262     -1.089309      1.917508
  C      -3.003128     -2.029292      1.727193
  C      -1.791409     -1.500632      2.543396
  C      -0.605832     -2.413366      2.498869
  C      -0.590252     -3.541533      3.327399
  C       0.459768     -4.456216      3.298118
  C       1.532591     -4.251277      2.415884
  S       2.833677     -5.458603      2.372322
  C       4.296924     -4.487820      2.647392
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  C       6.709049     -4.333036      2.437994
  C       6.705577     -3.134237      3.158274
  C       5.491925     -2.617852      3.622477
  C       4.293065     -3.291919      3.381881
  C       1.533961     -3.127174      1.573868
  C       0.479912     -2.217117      1.625356
  C      -8.059690     -4.700465      4.810667
  C      -6.973437     -3.834028      4.169479
  C      -7.550966     -2.801530      3.157067
  C      -8.065655     -3.370222      1.866777
  C      -7.213962     -3.498719      0.760930
  C      -7.646687     -4.099771     -0.420559
  C      -8.963888     -4.561658     -0.532336
  S      -9.499753     -5.236309     -2.085393
  C     -10.246678     -6.785048     -1.638617
  C     -11.242620     -7.285803     -2.493932
  C     -11.820089     -8.532569     -2.243987
  C     -11.428119     -9.281611     -1.132356
  C     -10.441183     -8.776623     -0.277356
  C      -9.843041     -7.540753     -0.529128
  C      -9.841321     -4.403170      0.550364
  C      -9.389401     -3.824279      1.732960
  C      -4.657084     -5.712982      6.846240
  C      -3.197197     -5.757486      6.375762
  C      -2.370922     -4.706018      7.139670
  C      -0.881323     -4.743138      6.919986
  C      -0.153273     -5.933568      7.092048
  C       1.231187     -5.968134      6.960999
  C       1.939233     -4.787059      6.685645
  S       3.695703     -4.752103      6.440728
  C       4.332296     -5.876224      7.655764
  C       3.813106     -5.980219      8.954127
  C       4.411647     -6.838322      9.874544
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  C       6.067968     -7.465768      8.235059
  C       5.461968     -6.627518      7.298829
  C       1.229514     -3.593308      6.507791
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  H      -4.566796     -1.167987      2.951212
  H      -3.886629     -0.045398      1.744498
  H      -5.012417     -1.326506      1.221866
  H      -2.702353     -1.997220      0.663065
  H      -2.125080     -1.361527      3.585685
  H      -1.530328     -0.511474      2.137822
  H      -1.422546     -3.675854      4.027612
  H       0.471448     -5.296244      3.993914
  H       5.515542     -5.930342      1.590720
  H       7.648641     -4.745596      2.065124
  H       7.641166     -2.605011      3.355717
  H       5.477791     -1.687936      4.196216
  H       3.353884     -2.897486      3.773161
  H       2.369842     -2.964794      0.888186
  H       0.495290     -1.340941      0.970713
  H      -8.753386     -4.062437      5.376765
  H      -7.614766     -5.422502      5.509569
  H      -8.651709     -5.257214      4.070784
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  H      -6.746814     -2.085341      2.941129
  H      -8.351815     -2.247913      3.673147
  H      -6.181803     -3.154472      0.846716
  H      -6.963349     -4.221468     -1.262433
  H     -11.567572     -6.692315     -3.350432
  H     -12.593504     -8.911746     -2.916649
  H     -11.889910    -10.250319     -0.930775
  H     -10.123830     -9.354802      0.592301
  H      -9.064987     -7.158733      0.135283
  H     -10.876034     -4.736879      0.461267
  H     -10.081383     -3.707568      2.569653
  H      -5.228188     -6.552409      6.425892
  H      -5.134770     -4.775382      6.525957
  H      -4.713610     -5.768631      7.944675
  H      -2.800930     -6.753372      6.644937
  H      -2.561900     -4.883087      8.213985
  H      -2.768967     -3.704778      6.909685
  H      -0.682708     -6.859198      7.333184
  H       1.769643     -6.908435      7.086633
  H       2.940790     -5.391209      9.238305
  H       3.996955     -6.916846     10.880963
  H       6.009230     -8.247338     10.250092
  H       6.947241     -8.044077      7.946956
  H       5.857274     -6.554652      6.284064
  H       1.770321     -2.672716      6.276720
  H      -0.703833     -2.645980      6.460245
  N      -4.072653     -2.864305      4.816901
117
Coordinates from ORCA-job /scratch/magstr/orcajob__5655478-8hgd/orca E -7538.302968210728
  N      -3.322592     -3.434837      2.090190
  C      -3.027870     -4.318302      0.963964
  C      -2.900036     -5.781794      1.367986
  N      -3.912074     -6.157904      2.355604
  C      -5.281191     -6.231918      1.847773
  C      -6.279693     -5.850630      2.933681
  N      -5.916251     -4.606687      3.616840
  Mo     -3.996527     -4.150646      3.853636
  N      -3.144231     -5.588026      4.969136
  C      -2.571947     -6.760316      4.304160
  C      -3.505085     -7.280138      3.209852
  H      -2.388032     -7.562250      5.040320
  H      -1.582748     -6.519183      3.866633
  H      -4.408223     -7.698495      3.676738
  H      -3.023324     -8.084154      2.617929
  H      -7.266439     -5.754582      2.455589
  H      -6.368997     -6.679076      3.665983
  H      -5.372338     -5.521581      1.014253
  H      -5.520236     -7.239637      1.454418
  H      -2.067932     -4.021082      0.504600
  H      -3.796981     -4.196515      0.172413
  H      -1.917868     -5.926102      1.841355
  H      -2.937113     -6.431967      0.470884
  C      -4.173519     -1.081292      1.951972
  C      -2.990364     -2.028807      1.778245
  C      -1.773162     -1.496000      2.582227
  C      -0.588973     -2.413227      2.542535
  C      -0.561832     -3.518533      3.402788
  C       0.484177     -4.436245      3.388670
  C       1.541348     -4.258483      2.487961
  S       2.846892     -5.461288      2.467360
  C       4.302044     -4.473812      2.666815
  C       5.512102     -5.009814      2.202636
  C       6.698879     -4.318857      2.393989
  C       6.690459     -3.080556      3.028823
  C       5.482405     -2.544403      3.483189
  C       4.293292     -3.237519      3.316952
  C       1.532763     -3.159197      1.611819
  C       0.482324     -2.243576      1.649450
  C      -8.126246     -4.699450      4.800822
  C      -7.034877     -3.829369      4.172808
  C      -7.601006     -2.803776      3.145938
  C      -8.083215     -3.379851      1.846296
  C      -7.205589     -3.503666      0.759146
  C      -7.605925     -4.112251     -0.430980
  C      -8.916277     -4.587739     -0.569625
  S      -9.414991     -5.271492     -2.132223
  C     -10.147910     -6.828035     -1.691302
  C     -11.137956     -7.334020     -2.546895
  C     -11.706561     -8.582824     -2.295916
  C     -11.311284     -9.329535     -1.183906
  C     -10.330332     -8.819889     -0.329504
  C      -9.741733     -7.581119     -0.581143
  C      -9.818791     -4.436057      0.494646
  C      -9.399113     -3.848907      1.685919
  C      -4.673565     -5.613934      6.932653
  C      -3.219976     -5.658772      6.446068
  C      -2.379708     -4.591742      7.172521
  C      -0.891878     -4.665205      6.939238
  C      -0.193614     -5.877247      7.089247
  C       1.185974     -5.949861      6.930397
  C       1.921054     -4.787403      6.647104
  S       3.671273     -4.807187      6.357246
  C       4.298516     -5.964480      7.548326
  C       3.800370     -6.065411      8.856369
  C       4.390586     -6.950055      9.758783
  C       5.492807     -7.722900      9.379746
  C       5.996847     -7.611408      8.081530
  C       5.398229     -6.746847      7.163163
  C       1.242934     -3.570505      6.496981
  C      -0.145390     -3.520129      6.630242
  H      -4.545036     -1.134476      2.984996
  H      -3.865649     -0.042322      1.752226
  H      -4.991879     -1.333072      1.264857
  H      -2.692063     -2.011310      0.714454
  H      -2.099269     -1.344696      3.623921
  H      -1.514527     -0.509661      2.167448
  H      -1.373484     -3.626132      4.119060
  H       0.503312     -5.257183      4.110307
  H       5.518619     -5.964467      1.685188
  H       7.634374     -4.746206      2.028458
  H       7.617515     -2.535467      3.166822
  H       5.465115     -1.582750      3.989668
  H       3.357792     -2.825485      3.698516
  H       2.361366     -3.016913      0.915953
  H       0.492146     -1.385201      0.970467
  H      -8.835805     -4.061120      5.347295
  H      -7.688838     -5.410754      5.516283
  H      -8.700041     -5.268427      4.055675
  H      -6.596504     -3.214884      4.971592
  H      -6.798333     -2.080362      2.945101
  H      -8.417483     -2.255522      3.644107
  H      -6.178281     -3.149837      0.866296
  H      -6.900971     -4.229396     -1.257072
  H     -11.467795     -6.741490     -3.402334
  H     -12.476370     -8.965296     -2.967200
  H     -11.766486    -10.299643     -0.981884
  H     -10.011061     -9.395688      0.541084
  H      -8.969680     -7.194540      0.083768
  H     -10.847896     -4.781699      0.384267
  H     -10.110384     -3.737598      2.508176
  H      -5.249046     -6.453558      6.516157
  H      -5.153750     -4.676524      6.619482
  H      -4.717998     -5.670801      8.031395
  H      -2.815118     -6.646270      6.729657
  H      -2.567782     -4.730485      8.254108
  H      -2.763143     -3.591353      6.913344
  H      -0.742930     -6.791373      7.330168
  H       1.699605     -6.907042      7.036843
  H       2.950598     -5.453379      9.162179
  H       3.992134     -7.026008     10.772839
  H       5.953576     -8.409331     10.092557
  H       6.853268     -8.213622      7.771479
  H       5.775912     -6.678492      6.140676
  H       1.805248     -2.663555      6.261996
  H      -0.660615     -2.564464      6.506358
  N      -4.152175     -2.813785      4.860020
117
Coordinates from ORCA-job /scratch/magstr/orcajob__5655478-8hgd/orca E -7538.304554122408
  N      -3.313572     -3.431829      2.108570
  C      -3.038837     -4.297612      0.961988
  C      -2.908386     -5.769201      1.336708
  N      -3.914807     -6.172267      2.318252
  C      -5.286673     -6.248884      1.820839
  C      -6.281563     -5.886628      2.917082
  N      -5.925372     -4.645404      3.609214
  Mo     -4.016720     -4.162971      3.841004
  N      -3.126526     -5.590162      4.929762
  C      -2.548302     -6.755319      4.256222
  C      -3.487809     -7.285320      3.171133
  H      -2.349160     -7.558077      4.984449
  H      -1.567191     -6.503366      3.807953
  H      -4.379932     -7.713750      3.648933
  H      -2.999749     -8.087000      2.581683
  H      -7.273154     -5.800149      2.447800
  H      -6.353315     -6.722582      3.641341
  H      -5.389268     -5.532700      0.994690
  H      -5.527886     -7.252263      1.419278
  H      -2.084074     -3.998885      0.493657
  H      -3.817590     -4.157806      0.183326
  H      -1.923645     -5.917192      1.802647
  H      -2.940054     -6.397704      0.423520
  C      -4.166910     -1.075175      2.005123
  C      -2.987936     -2.022378      1.806252
  C      -1.753132     -1.509385      2.596640
  C      -0.570164     -2.430189      2.508555
  C      -0.512108     -3.543065      3.352441
  C       0.525410     -4.469810      3.277412
  C       1.541438     -4.289606      2.338133
  S       2.835156     -5.502558      2.229489
  C       4.297241     -4.545327      2.568010
  C       5.516139     -5.044864      2.086310
  C       6.708999     -4.382334      2.387447
  C       6.697814     -3.209216      3.150945
  C       5.481077     -2.710112      3.621836
  C       4.284864     -3.375075      3.344931
  C       1.506914     -3.176130      1.485648
  C       0.464092     -2.254700      1.580104
  C      -8.129597     -4.772270      4.812378
  C      -7.046701     -3.886903      4.188933
  C      -7.628113     -2.843734      3.187774
  C      -8.111934     -3.398882      1.879941
  C      -7.238129     -3.491281      0.787682
  C      -7.638050     -4.077249     -0.413023
  C      -8.944382     -4.562496     -0.554753
  S      -9.452582     -5.218277     -2.125645
  C     -10.181817     -6.779711     -1.696351
  C     -11.181121     -7.272470     -2.541676
  C     -11.749752     -8.518345     -2.290219
  C     -11.344566     -9.275917     -1.188844
  C     -10.353820     -8.780591     -0.346124
  C      -9.765749     -7.544319     -0.597612
  C      -9.842903     -4.443460      0.515936
  C      -9.423319     -3.877956      1.716849
  C      -4.633539     -5.665320      6.898459
  C      -3.182942     -5.670587      6.406169
  C      -2.365588     -4.590168      7.132288
  C      -0.873302     -4.644974      6.912531
  C      -0.159835     -5.847735      7.055359
  C       1.223953     -5.897984      6.918628
  C       1.947170     -4.724039      6.663681
  S       3.702885     -4.721738      6.405581
  C       4.314134     -5.868554      7.615808
  C       3.782860     -5.967560      8.911318
  C       4.358185     -6.842075      9.832820
  C       5.477455     -7.606356      9.484601
  C       6.013412     -7.496795      8.198789
  C       5.430076     -6.641941      7.261533
  C       1.255050     -3.515896      6.518944
  C      -0.137271     -3.486885      6.632140
  H      -4.524083     -1.132043      3.036505
  H      -3.862979     -0.038945      1.801675
  H      -4.989990     -1.324755      1.329005
  H      -2.707964     -1.986835      0.740918
  H      -2.055308     -1.381990      3.645823
  H      -1.502618     -0.514616      2.199283
  H      -1.285418     -3.647151      4.103273
  H       0.569156     -5.302276      3.977715
  H       5.525285     -5.949341      1.470517
  H       7.651782     -4.780938      2.008886
  H       7.630492     -2.687123      3.377100
  H       5.461433     -1.800878      4.229487
  H       3.343042     -2.994159      3.741619
  H       2.307034     -3.030670      0.761299
  H       0.451550     -1.389621      0.914467
  H      -8.838228     -4.143326      5.370238
  H      -7.684302     -5.489257      5.516976
  H      -8.704675     -5.335343      4.063783
  H      -6.607035     -3.284122      4.996714
  H      -6.832521     -2.109156      2.996566
  H      -8.446681     -2.313916      3.701291
  H      -6.213642     -3.129447      0.898342
  H      -6.934944     -4.166656     -1.242385
  H     -11.519768     -6.670792     -3.387431
  H     -12.527899     -8.890304     -2.951637
  H     -11.800342    -10.243324     -0.986805
  H     -10.027150     -9.364809      0.516291
  H      -8.987476     -7.167947      0.058529
  H     -10.868674     -4.798310      0.402729
  H     -10.131398     -3.792073      2.544256
  H      -5.191555     -6.504714      6.459486
  H      -5.129594     -4.729115      6.608596
  H      -4.673868     -5.752509      7.994101
  H      -2.750988     -6.647762      6.682020
  H      -2.560625     -4.719862      8.210328
  H      -2.759984     -3.599347      6.861832
  H      -0.697244     -6.771496      7.277656
  H       1.749566     -6.847519      7.021685
  H       2.919719     -5.362082      9.192618
  H       3.934697     -6.916699     10.837125
  H       5.926833     -8.284496     10.212146
  H       6.883036     -8.092490      7.913367
  H       5.832022     -6.574863      6.248639
  H       1.809254     -2.599733      6.306459
  H      -0.663296     -2.536339      6.514596
  N      -4.156178     -2.841519      4.870910
