119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.573780462846
  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
  N      -3.788283     -1.612605      5.659052
  H      -4.743022     -1.269175      5.811386
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.607833376140
  N      -3.300682     -3.377912      1.887819
  C      -2.917218     -4.242578      0.781129
  C      -2.735509     -5.691008      1.240581
  N      -3.728329     -6.020673      2.272357
  C      -5.079343     -6.164734      1.697078
  C      -6.108667     -5.873170      2.777538
  N      -5.704534     -4.675847      3.504731
  Mo     -3.769923     -4.332004      3.601389
  N      -3.047221     -5.685726      4.917095
  C      -2.443963     -6.802517      4.207263
  C      -3.349662     -7.220710      3.045497
  H      -2.290308     -7.681734      4.856114
  H      -1.449136     -6.544757      3.803425
  H      -4.263293     -7.652976      3.470691
  H      -2.866808     -7.976771      2.403081
  H      -7.088491     -5.754161      2.293323
  H      -6.194183     -6.738942      3.465228
  H      -5.194832     -5.410005      0.912369
  H      -5.217347     -7.164812      1.252570
  H      -1.958970     -3.922138      0.330258
  H      -3.666597     -4.196283     -0.039775
  H      -1.740417     -5.789846      1.692836
  H      -2.799011     -6.384947      0.383718
  C      -4.178779     -1.057787      1.742753
  C      -2.964957     -1.988666      1.629219
  C      -1.840459     -1.480770      2.582472
  C      -0.688981     -2.437111      2.618581
  C      -0.788224     -3.632396      3.341347
  C       0.290395     -4.510727      3.394928
  C       1.453989     -4.239268      2.674322
  S       2.753067     -5.455235      2.703598
  C       4.243082     -4.494008      2.815287
  C       5.409368     -5.050105      2.282148
  C       6.616263     -4.366806      2.393635
  C       6.665765     -3.127079      3.027723
  C       5.501629     -2.579629      3.563583
  C       4.292573     -3.260189      3.468929
  C       1.541351     -3.081254      1.897915
  C       0.481890     -2.182392      1.897822
  C      -7.880988     -4.769037      4.748806
  C      -6.790426     -3.913733      4.080930
  C      -7.429221     -2.875698      3.088700
  C      -7.995235     -3.448973      1.826007
  C      -7.194349     -3.547264      0.680972
  C      -7.684917     -4.103449     -0.494947
  C      -9.002668     -4.559373     -0.547626
  S      -9.630126     -5.221553     -2.080478
  C     -10.391879     -6.745032     -1.563488
  C     -11.481012     -7.213937     -2.303815
  C     -12.084296     -8.420008     -1.961233
  C     -11.611626     -9.160054     -0.879537
  C     -10.520424     -8.693408     -0.148754
  C      -9.902109     -7.494798     -0.490142
  C      -9.830033     -4.431050      0.570599
  C      -9.324260     -3.885221      1.743667
  C      -4.704899     -5.780165      6.735205
  C      -3.220067     -5.871514      6.343323
  C      -2.417202     -4.869103      7.221463
  C      -0.933719     -4.854806      6.973931
  C      -0.164173     -6.012596      7.142905
  C       1.212590     -6.001068      6.963732
  C       1.862410     -4.805057      6.649118
  S       3.623511     -4.719012      6.405589
  C       4.287689     -5.809258      7.643970
  C       3.754055     -5.889079      8.933485
  C       4.347643     -6.726576      9.872251
  C       5.480729     -7.468662      9.541502
  C       6.021123     -7.371324      8.261218
  C       5.427032     -6.546679      7.310244
  C       1.111803     -3.644626      6.458443
  C      -0.271559     -3.679066      6.610961
  H      -4.680002     -1.228519      2.701070
  H      -3.870778     -0.007799      1.677260
  H      -4.891531     -1.259104      0.935487
  H      -2.568879     -1.890882      0.601555
  H      -2.271170     -1.380703      3.583055
  H      -1.506177     -0.494160      2.238231
  H      -1.731995     -3.853165      3.882628
  H       0.258347     -5.405860      4.013768
  H       5.362556     -6.017430      1.785266
  H       7.521226     -4.804461      1.976459
  H       7.609205     -2.591280      3.108237
  H       5.533641     -1.618182      4.072733
  H       3.390048     -2.839822      3.907707
  H       2.436057     -2.879541      1.313675
  H       0.562180     -1.266043      1.313896
  H      -8.544866     -4.125339      5.335268
  H      -7.424809     -5.501529      5.423248
  H      -8.486971     -5.307002      4.012607
  H      -6.348463     -3.288651      4.871991
  H      -6.636100     -2.167885      2.824392
  H      -8.212848     -2.340777      3.641207
  H      -6.163292     -3.200911      0.731923
  H      -7.054755     -4.188129     -1.378491
  H     -11.849553     -6.628008     -3.143632
  H     -12.933477     -8.778431     -2.539774
  H     -12.090061    -10.098678     -0.608160
  H     -10.138722     -9.270010      0.691919
  H      -9.043853     -7.139209      0.076098
  H     -10.864364     -4.764333      0.519372
  H      -9.978389     -3.788138      2.608828
  H      -5.252562     -6.627356      6.305401
  H      -5.130810     -4.858665      6.325370
  H      -4.834049     -5.796376      7.824002
  H      -2.869549     -6.881309      6.622969
  H      -2.593805     -5.155588      8.269020
  H      -2.821514     -3.861086      7.073028
  H      -0.650561     -6.947249      7.420147
  H       1.787022     -6.915067      7.084419
  H       2.877283     -5.302158      9.196286
  H       3.925842     -6.791067     10.873649
  H       5.942495     -8.119016     10.281476
  H       6.906997     -7.945285      7.996191
  H       5.837997     -6.467896      6.305021
  H       1.617320     -2.716932      6.193954
  H      -0.840596     -2.761711      6.467652
  N      -3.827054     -2.716800      4.840208
  N      -3.836817     -1.735718      5.593009
  H      -4.794127     -1.379802      5.763048
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.630980763272
  N      -3.310545     -3.389259      1.878990
  C      -2.928409     -4.259482      0.763469
  C      -2.748750     -5.707857      1.220611
  N      -3.748481     -6.042094      2.261609
  C      -5.112601     -6.182806      1.688961
  C      -6.135523     -5.889152      2.774281
  N      -5.727413     -4.684523      3.504991
  Mo     -3.789363     -4.335704      3.601756
  N      -3.049271     -5.697927      4.905539
  C      -2.446670     -6.827180      4.193363
  C      -3.360626     -7.250959      3.040874
  H      -2.287692     -7.701721      4.847663
  H      -1.451949     -6.571355      3.783163
  H      -4.275396     -7.682765      3.469010
  H      -2.882891     -8.007103      2.392964
  H      -7.118325     -5.768445      2.293400
  H      -6.221100     -6.755295      3.462964
  H      -5.227505     -5.427355      0.901228
  H      -5.251663     -7.183524      1.244344
  H      -1.969929     -3.940062      0.313846
  H      -3.677988     -4.208192     -0.057398
  H      -1.753081     -5.810694      1.675326
  H      -2.814848     -6.404954      0.365922
  C      -4.179662     -1.059381      1.736239
  C      -2.968454     -1.990831      1.619339
  C      -1.838379     -1.482286      2.564360
  C      -0.677704     -2.430792      2.604927
  C      -0.763079     -3.624201      3.337406
  C       0.317575     -4.505947      3.398934
  C       1.483354     -4.235476      2.671311
  S       2.785673     -5.444726      2.710043
  C       4.270669     -4.476864      2.824528
  C       5.445271     -5.035066      2.298037
  C       6.655970     -4.348464      2.414530
  C       6.702968     -3.101702      3.045035
  C       5.530799     -2.550783      3.573293
  C       4.318599     -3.234612      3.475309
  C       1.562338     -3.075973      1.885155
  C       0.495990     -2.177961      1.879237
  C      -7.893646     -4.760785      4.767107
  C      -6.807592     -3.906425      4.094432
  C      -7.431332     -2.862373      3.104458
  C      -8.002478     -3.432814      1.838808
  C      -7.199228     -3.544634      0.692155
  C      -7.693476     -4.106123     -0.486388
  C      -9.019463     -4.552911     -0.542571
  S      -9.640696     -5.216064     -2.074653
  C     -10.416593     -6.736319     -1.568648
  C     -11.504206     -7.194493     -2.327614
  C     -12.123204     -8.402811     -2.000264
  C     -11.670330     -9.157077     -0.914201
  C     -10.581459     -8.701310     -0.163419
  C      -9.946806     -7.501513     -0.489599
  C      -9.849749     -4.409044      0.579142
  C      -9.339404     -3.859691      1.753962
  C      -4.701616     -5.772632      6.742918
  C      -3.219536     -5.868798      6.343674
  C      -2.414644     -4.862856      7.211136
  C      -0.927185     -4.847087      6.970656
  C      -0.156608     -6.009269      7.147228
  C       1.225709     -6.000681      6.977463
  C       1.884138     -4.802112      6.664913
  S       3.644953     -4.714757      6.432064
  C       4.310366     -5.801444      7.671597
  C       3.778411     -5.892588      8.967432
  C       4.382064     -6.731236      9.905493
  C       5.525585     -7.465353      9.570599
  C       6.064419     -7.357678      8.285615
  C       5.459451     -6.532515      7.334295
  C       1.131948     -3.637658      6.466685
  C      -0.258675     -3.670361      6.608680
  H      -4.676972     -1.224631      2.701670
  H      -3.870100     -0.005923      1.667110
  H      -4.902896     -1.259236      0.932755
  H      -2.575325     -1.900004      0.589090
  H      -2.267458     -1.375031      3.568986
  H      -1.507449     -0.494017      2.212569
  H      -1.702834     -3.843525      3.885789
  H       0.284155     -5.395889      4.030971
  H       5.403721     -6.007060      1.801826
  H       7.565979     -4.789346      2.002393
  H       7.648883     -2.563563      3.128345
  H       5.559786     -1.583986      4.080227
  H       3.411714     -2.810559      3.910186
  H       2.458047     -2.872984      1.296814
  H       0.571092     -1.262146      1.286717
  H      -8.553935     -4.114437      5.361613
  H      -7.435640     -5.499500      5.439480
  H      -8.511009     -5.298348      4.033623
  H      -6.355955     -3.286248      4.884459
  H      -6.628773     -2.160330      2.841233
  H      -8.210274     -2.315275      3.658331
  H      -6.161183     -3.207007      0.742922
  H      -7.057912     -4.202529     -1.369142
  H     -11.860952     -6.599072     -3.170618
  H     -12.970514     -8.751049     -2.594349
  H     -12.161560    -10.096500     -0.654672
  H     -10.214498     -9.288359      0.681270
  H      -9.090946     -7.156158      0.092616
  H     -10.890233     -4.733579      0.528738
  H      -9.995871     -3.751879      2.620888
  H      -5.261182     -6.621444      6.321761
  H      -5.130341     -4.848412      6.333165
  H      -4.823846     -5.782008      7.836426
  H      -2.868556     -6.878842      6.624628
  H      -2.594720     -5.144039      8.262823
  H      -2.821789     -3.853205      7.057119
  H      -0.648429     -6.946093      7.423364
  H       1.798715     -6.918978      7.103762
  H       2.894370     -5.312539      9.235082
  H       3.960467     -6.803040     10.910432
  H       5.995260     -8.116653     10.309986
  H       6.957489     -7.925175      8.015992
  H       5.870418     -6.449126      6.325472
  H       1.641267     -2.707530      6.202712
  H      -0.830645     -2.751439      6.458714
  N      -3.866569     -2.827574      4.766868
  N      -3.861570     -1.855625      5.519802
  H      -4.809809     -1.477137      5.712588
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.641534805316
  N      -3.324305     -3.400954      1.875057
  C      -2.950768     -4.277579      0.755042
  C      -2.774227     -5.726425      1.209842
  N      -3.775326     -6.063200      2.256803
  C      -5.147531     -6.199526      1.692000
  C      -6.163468     -5.899577      2.782031
  N      -5.755514     -4.688448      3.510110
  Mo     -3.814367     -4.332508      3.607894
  N      -3.051072     -5.701653      4.894924
  C      -2.457194     -6.841868      4.182482
  C      -3.380369     -7.273255      3.041710
  H      -2.292763     -7.708159      4.846019
  H      -1.464343     -6.590270      3.764119
  H      -4.295533     -7.702031      3.473679
  H      -2.909663     -8.030223      2.389082
  H      -7.148775     -5.778705      2.305574
  H      -6.248484     -6.762680      3.474445
  H      -5.260310     -5.447361      0.899818
  H      -5.289282     -7.201802      1.251234
  H      -1.992357     -3.960190      0.305165
  H      -3.702140     -4.219377     -0.062980
  H      -1.779093     -5.834495      1.666133
  H      -2.844603     -6.426783      0.358137
  C      -4.180776     -1.064324      1.737194
  C      -2.974812     -1.998470      1.612057
  C      -1.834293     -1.488766      2.541267
  C      -0.666161     -2.427930      2.579044
  C      -0.734352     -3.614014      3.323696
  C       0.344618     -4.498620      3.383423
  C       1.504612     -4.232707      2.641212
  S       2.808795     -5.436680      2.680758
  C       4.289581     -4.467454      2.817942
  C       5.470223     -5.019415      2.293861
  C       6.682639     -4.337114      2.433308
  C       6.727150     -3.098456      3.082046
  C       5.549123     -2.552491      3.606595
  C       4.335895     -3.233023      3.487825
  C       1.571906     -3.075351      1.846679
  C       0.502725     -2.179224      1.840953
  C      -7.914184     -4.760742      4.777940
  C      -6.833575     -3.902292      4.107123
  C      -7.446285     -2.853607      3.120381
  C      -8.018903     -3.416487      1.850249
  C      -7.215458     -3.532895      0.703396
  C      -7.710290     -4.098749     -0.474971
  C      -9.038973     -4.542293     -0.534109
  S      -9.652492     -5.204127     -2.066383
  C     -10.429312     -6.726710     -1.573550
  C     -11.509918     -7.180158     -2.348306
  C     -12.130842     -8.393910     -2.039673
  C     -11.689806     -9.158884     -0.954847
  C     -10.609400     -8.707118     -0.186670
  C      -9.971831     -7.502935     -0.494839
  C      -9.869916     -4.390984      0.588826
  C      -9.358218     -3.840228      1.763404
  C      -4.685128     -5.758747      6.753342
  C      -3.207780     -5.856264      6.342050
  C      -2.396551     -4.848373      7.197665
  C      -0.907063     -4.832293      6.964799
  C      -0.138435     -5.998251      7.140303
  C       1.246270     -5.991393      6.983649
  C       1.912131     -4.790094      6.687361
  S       3.672407     -4.699934      6.468960
  C       4.332907     -5.792290      7.703401
  C       3.799704     -5.900178      8.999485
  C       4.407255     -6.743904      9.931770
  C       5.557966     -7.468196      9.593418
  C       6.098368     -7.344677      8.309338
  C       5.488262     -6.515625      7.362728
  C       1.161239     -3.622616      6.490485
  C      -0.232604     -3.654347      6.616354
  H      -4.667230     -1.217819      2.711418
  H      -3.868806     -0.010658      1.659306
  H      -4.918364     -1.262966      0.945312
  H      -2.590835     -1.918588      0.577386
  H      -2.253601     -1.370671      3.551248
  H      -1.509583     -0.500977      2.179052
  H      -1.663589     -3.827226      3.887539
  H       0.313676     -5.379065      4.029703
  H       5.433571     -5.983921      1.780623
  H       7.596080     -4.774769      2.022554
  H       7.674127     -2.563105      3.182018
  H       5.575088     -1.592542      4.128735
  H       3.426046     -2.813167      3.922973
  H       2.463151     -2.873579      1.249452
  H       0.569969     -1.267128      1.239504
  H      -8.575928     -4.117995      5.377559
  H      -7.454607     -5.502837      5.447384
  H      -8.535439     -5.297749      4.045019
  H      -6.377060     -3.288268      4.898541
  H      -6.639705     -2.152630      2.862819
  H      -8.223103     -2.300872      3.674431
  H      -6.174868     -3.199307      0.753485
  H      -7.071377     -4.202477     -1.355836
  H     -11.861456     -6.577121     -3.189488
  H     -12.972158     -8.737025     -2.647053
  H     -12.183370    -10.101891     -0.709172
  H     -10.251199     -9.301752      0.657813
  H      -9.122580     -7.161805      0.101205
  H     -10.912666     -4.711520      0.539005
  H     -10.015090     -3.728511      2.631007
  H      -5.255306     -6.606082      6.340370
  H      -5.119126     -4.832343      6.351026
  H      -4.796115     -5.765675      7.849355
  H      -2.854844     -6.866826      6.619898
  H      -2.577870     -5.125027      8.251620
  H      -2.804657     -3.837571      7.043062
  H      -0.635281     -6.937075      7.405265
  H       1.816484     -6.913101      7.107910
  H       2.910691     -5.327865      9.271375
  H       3.983506     -6.827367     10.936032
  H       6.030715     -8.123713     10.328523
  H       6.996152     -7.904661      8.035377
  H       5.900850     -6.423939      6.354146
  H       1.673762     -2.690109      6.236905
  H      -0.804944     -2.734320      6.466496
  N      -3.903081     -2.919847      4.696936
  N      -3.879472     -1.943312      5.455460
  H      -4.812841     -1.544727      5.667697
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.649355928016
  N      -3.344052     -3.403937      1.893255
  C      -2.990879     -4.285751      0.772142
  C      -2.814839     -5.734784      1.225974
  N      -3.812562     -6.073229      2.273553
  C      -5.185827     -6.206775      1.717279
  C      -6.195022     -5.900722      2.811207
  N      -5.790707     -4.684466      3.528299
  Mo     -3.849374     -4.319806      3.629356
  N      -3.065669     -5.688687      4.903832
  C      -2.489957     -6.840960      4.197317
  C      -3.418315     -7.277174      3.064924
  H      -2.327857     -7.697414      4.873638
  H      -1.496572     -6.602129      3.773110
  H      -4.334366     -7.700168      3.499965
  H      -2.954276     -8.037242      2.411353
  H      -7.183035     -5.783524      2.340330
  H      -6.276679     -6.758416      3.509859
  H      -5.297258     -5.461380      0.919023
  H      -5.331431     -7.211795      1.284082
  H      -2.035170     -3.971945      0.314465
  H      -3.749883     -4.221606     -0.037410
  H      -1.820167     -5.846780      1.681733
  H      -2.888563     -6.436501      0.375741
  C      -4.196770     -1.067433      1.765632
  C      -2.994840     -2.002924      1.624223
  C      -1.837650     -1.491307      2.529524
  C      -0.664178     -2.422491      2.554068
  C      -0.710872     -3.595621      3.318174
  C       0.365519     -4.481816      3.360465
  C       1.506295     -4.226298      2.586554
  S       2.812742     -5.427048      2.610213
  C       4.288996     -4.455810      2.770710
  C       5.481825     -5.015826      2.287216
  C       6.692038     -4.340457      2.461908
  C       6.722206     -3.096522      3.098601
  C       5.531098     -2.539256      3.576560
  C       4.320490     -3.215587      3.427529
  C       1.557290     -3.074877      1.784228
  C       0.489138     -2.179755      1.791164
  C      -7.953595     -4.766211      4.781772
  C      -6.870924     -3.901240      4.125732
  C      -7.471736     -2.848772      3.139424
  C      -8.032176     -3.402970      1.860545
  C      -7.216580     -3.524286      0.724419
  C      -7.695360     -4.102570     -0.453043
  C      -9.022365     -4.546437     -0.526522
  S      -9.617711     -5.205654     -2.065850
  C     -10.390627     -6.734710     -1.591209
  C     -11.451144     -7.193450     -2.388420
  C     -12.060412     -8.417508     -2.104379
  C     -11.631939     -9.185702     -1.018310
  C     -10.574974     -8.726206     -0.224746
  C      -9.946831     -7.513138     -0.510360
  C      -9.865180     -4.389440      0.585399
  C      -9.367712     -3.832766      1.761702
  C      -4.650963     -5.715483      6.801914
  C      -3.183895     -5.812248      6.357676
  C      -2.354415     -4.789407      7.173302
  C      -0.866239     -4.796898      6.938515
  C      -0.115506     -5.972924      7.118474
  C       1.269447     -5.984324      6.976829
  C       1.953670     -4.791717      6.691562
  S       3.714786     -4.725290      6.481496
  C       4.350943     -5.833532      7.712720
  C       3.803657     -5.949181      9.000772
  C       4.397404     -6.800424      9.933015
  C       5.549477     -7.524375      9.603688
  C       6.103626     -7.394135      8.327406
  C       5.504764     -6.560807      7.379426
  C       1.220326     -3.614708      6.491680
  C      -0.173667     -3.628857      6.598193
  H      -4.656320     -1.200490      2.755176
  H      -3.886727     -0.015852      1.664122
  H      -4.956373     -1.276033      0.998572
  H      -2.630410     -1.934145      0.581998
  H      -2.237835     -1.362320      3.546678
  H      -1.523940     -0.504263      2.156715
  H      -1.624302     -3.798507      3.906681
  H       0.348096     -5.349757      4.021485
  H       5.456964     -5.981808      1.777741
  H       7.614865     -4.785911      2.083839
  H       7.667350     -2.564770      3.223145
  H       5.544821     -1.574758      4.089049
  H       3.400470     -2.787954      3.829634
  H       2.437089     -2.877198      1.169848
  H       0.543860     -1.273754      1.180615
  H      -8.625244     -4.129774      5.376331
  H      -7.498557     -5.508061      5.453405
  H      -8.565612     -5.302974      4.042009
  H      -6.416354     -3.295481      4.924066
  H      -6.663953     -2.144652      2.896314
  H      -8.252951     -2.296702      3.687294
  H      -6.177467     -3.190469      0.783919
  H      -7.044272     -4.216695     -1.322697
  H     -11.797966     -6.585824     -3.227225
  H     -12.885715     -8.764392     -2.729930
  H     -12.118299    -10.135840     -0.790015
  H     -10.226955     -9.322438      0.621849
  H      -9.114986     -7.166651      0.104921
  H     -10.906986     -4.709161      0.525073
  H     -10.033498     -3.718326      2.621153
  H      -5.232962     -6.559737      6.401713
  H      -5.094744     -4.786791      6.417149
  H      -4.735631     -5.723888      7.899602
  H      -2.821684     -6.818592      6.638811
  H      -2.533012     -5.032022      8.235711
  H      -2.754569     -3.779272      6.996173
  H      -0.627155     -6.904473      7.377325
  H       1.826422     -6.913517      7.106110
  H       2.914057     -5.376027      9.266542
  H       3.962336     -6.889192     10.931090
  H       6.011423     -8.185969     10.338975
  H       7.001034     -7.955836      8.058879
  H       5.924978     -6.469642      6.374865
  H       1.746028     -2.688590      6.246694
  H      -0.733174     -2.702768      6.442589
  N      -3.948926     -2.909240      4.710030
  N      -3.923045     -1.924309      5.473615
  H      -4.852543     -1.523501      5.679997
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.644079660387
  N      -3.350102     -3.363700      1.902378
  C      -3.000965     -4.284557      0.767547
  C      -2.843391     -5.745790      1.239424
  N      -3.857544     -6.066938      2.314318
  C      -5.256164     -6.207760      1.752723
  C      -6.277435     -5.877900      2.848968
  N      -5.861684     -4.627279      3.570606
  Mo     -3.885663     -4.243238      3.685904
  N      -3.087997     -5.647778      4.976254
  C      -2.514751     -6.843117      4.270554
  C      -3.460187     -7.283583      3.131558
  H      -2.359296     -7.694002      4.955921
  H      -1.518971     -6.618840      3.840702
  H      -4.379578     -7.693330      3.572547
  H      -3.002466     -8.055438      2.487411
  H      -7.263631     -5.763752      2.373333
  H      -6.363782     -6.726431      3.558659
  H      -5.364677     -5.472965      0.944256
  H      -5.406521     -7.218450      1.333711
  H      -2.040954     -3.990207      0.305240
  H      -3.760304     -4.218725     -0.042011
  H      -1.847784     -5.859364      1.693714
  H      -2.925021     -6.458012      0.398336
  C      -4.155465     -1.003168      1.700202
  C      -2.969877     -1.964250      1.586861
  C      -1.798751     -1.438649      2.476223
  C      -0.630286     -2.379969      2.532243
  C      -0.676130     -3.531403      3.333730
  C       0.396859     -4.420916      3.393266
  C       1.534831     -4.193652      2.607506
  S       2.837913     -5.398539      2.657178
  C       4.318809     -4.428882      2.789582
  C       5.506992     -5.003772      2.309225
  C       6.721322     -4.328480      2.460355
  C       6.760694     -3.070905      3.071534
  C       5.574595     -2.499439      3.547234
  C       4.359219     -3.174453      3.420877
  C       1.586612     -3.065957      1.771248
  C       0.521024     -2.166042      1.756161
  C      -8.063085     -4.738556      4.788524
  C      -6.986709     -3.854625      4.146344
  C      -7.594571     -2.823285      3.140379
  C      -8.117742     -3.396786      1.854297
  C      -7.276697     -3.503261      0.734681
  C      -7.718731     -4.094778     -0.451226
  C      -9.034476     -4.568807     -0.550092
  S      -9.585319     -5.243703     -2.100049
  C     -10.337911     -6.788181     -1.641377
  C     -11.372651     -7.267678     -2.461533
  C     -11.964799     -8.503897     -2.189619
  C     -11.544627     -9.264117     -1.093536
  C     -10.513342     -8.784079     -0.277352
  C      -9.902317     -7.558231     -0.550336
  C      -9.903278     -4.428598      0.545146
  C      -9.441839     -3.857400      1.730556
  C      -4.643542     -5.686177      6.923784
  C      -3.184666     -5.788626      6.446790
  C      -2.328481     -4.779683      7.252618
  C      -0.844072     -4.806120      6.986823
  C      -0.105530     -5.993483      7.151702
  C       1.277512     -6.025209      6.983154
  C       1.973009     -4.841892      6.681367
  S       3.731118     -4.800938      6.434652
  C       4.376004     -5.914587      7.657956
  C       3.852065     -6.015460      8.957982
  C       4.450695     -6.872260      9.883525
  C       5.584860     -7.616733      9.535327
  C       6.116094     -7.501566      8.247053
  C       5.512083     -6.662358      7.306163
  C       1.252232     -3.653827      6.495523
  C      -0.140587     -3.647175      6.632610
  H      -4.615609     -1.096893      2.693929
  H      -3.827082      0.039268      1.564585
  H      -4.919384     -1.224092      0.940103
  H      -2.606182     -1.933387      0.542220
  H      -2.196474     -1.271209      3.488492
  H      -1.473579     -0.468491      2.069428
  H      -1.589762     -3.718163      3.939543
  H       0.377686     -5.269584      4.077728
  H       5.475114     -5.980474      1.820119
  H       7.639959     -4.785189      2.084689
  H       7.708884     -2.540013      3.178134
  H       5.595671     -1.524325      4.039660
  H       3.443249     -2.734708      3.821011
  H       2.464175     -2.890628      1.146534
  H       0.576619     -1.279556      1.117253
  H      -8.760639     -4.112264      5.363883
  H      -7.604400     -5.464094      5.476140
  H      -8.647945     -5.295543      4.041746
  H      -6.563379     -3.231709      4.948851
  H      -6.798644     -2.101845      2.907657
  H      -8.399234     -2.286438      3.669785
  H      -6.246859     -3.145411      0.813589
  H      -7.047087     -4.194729     -1.307120
  H     -11.712862     -6.666781     -3.308285
  H     -12.769814     -8.866818     -2.832782
  H     -12.017439    -10.223774     -0.875228
  H     -10.172012     -9.373545      0.577079
  H      -9.090584     -7.195754      0.082548
  H     -10.936482     -4.771936      0.464764
  H     -10.127344     -3.755383      2.576327
  H      -5.238152     -6.523189      6.526614
  H      -5.091282     -4.750929      6.559037
  H      -4.705097     -5.705907      8.023214
  H      -2.826566     -6.800657      6.713319
  H      -2.485959     -5.023878      8.318307
  H      -2.722025     -3.765288      7.087801
  H      -0.624947     -6.917684      7.421803
  H       1.824161     -6.962933      7.104181
  H       2.977004     -5.426827      9.238483
  H       4.033697     -6.949186     10.890598
  H       6.050665     -8.282267     10.265091
  H       6.999247     -8.079033      7.963892
  H       5.914471     -6.582943      6.293535
  H       1.786523     -2.735127      6.238711
  H      -0.689131     -2.712539      6.488395
  N      -3.966569     -2.796851      4.761647
  N      -3.938812     -1.797278      5.514429
  H      -4.873335     -1.394219      5.711507
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.653145361945
  N      -3.360873     -3.397814      1.934515
  C      -3.028960     -4.296551      0.805978
  C      -2.870958     -5.753738      1.254541
  N      -3.874561     -6.092965      2.305058
  C      -5.256826     -6.214836      1.755595
  C      -6.266542     -5.892512      2.851507
  N      -5.865476     -4.662660      3.568432
  Mo     -3.906687     -4.282470      3.690122
  N      -3.089473     -5.679961      4.939048
  C      -2.535487     -6.855212      4.230863
  C      -3.479634     -7.294870      3.107816
  H      -2.374952     -7.698955      4.921602
  H      -1.543348     -6.628454      3.797475
  H      -4.398140     -7.706746      3.546958
  H      -3.026006     -8.058962      2.452658
  H      -7.252917     -5.771812      2.380597
  H      -6.353357     -6.742243      3.556708
  H      -5.357387     -5.476862      0.949843
  H      -5.412470     -7.222021      1.331684
  H      -2.069836     -3.993850      0.350054
  H      -3.790202     -4.213917      0.002956
  H      -1.879764     -5.878584      1.713719
  H      -2.951836     -6.454606      0.404974
  C      -4.183681     -1.055367      1.801664
  C      -2.992413     -2.000511      1.648327
  C      -1.811512     -1.488011      2.521444
  C      -0.634483     -2.413964      2.532788
  C      -0.655499     -3.568440      3.322669
  C       0.410197     -4.463539      3.339123
  C       1.525789     -4.228336      2.526057
  S       2.827820     -5.433326      2.525729
  C       4.304793     -4.470054      2.714845
  C       5.496996     -5.022784      2.225583
  C       6.708961     -4.363878      2.432537
  C       6.742209     -3.139709      3.103120
  C       5.551388     -2.587549      3.582758
  C       4.339204     -3.250413      3.404793
  C       1.559997     -3.086118      1.712510
  C       0.497147     -2.187252      1.734344
  C      -8.050807     -4.760501      4.787896
  C      -6.965229     -3.885621      4.155041
  C      -7.542813     -2.835612      3.158022
  C      -8.071665     -3.387185      1.865616
  C      -7.228883     -3.513302      0.752392
  C      -7.674815     -4.105044     -0.428977
  C      -8.997233     -4.552783     -0.534136
  S      -9.550251     -5.216500     -2.085902
  C     -10.326662     -6.749946     -1.637570
  C     -11.356521     -7.212235     -2.469816
  C     -11.960615     -8.443271     -2.215659
  C     -11.561407     -9.213908     -1.122111
  C     -10.538402     -8.748750     -0.291327
  C      -9.913633     -7.529650     -0.548470
  C      -9.866614     -4.390465      0.554430
  C      -9.400787     -3.824799      1.737379
  C      -4.628555     -5.696682      6.873225
  C      -3.170474     -5.791313      6.401972
  C      -2.321677     -4.763186      7.183146
  C      -0.836192     -4.782183      6.936653
  C      -0.091349     -5.961563      7.113784
  C       1.292344     -5.979643      6.973506
  C       1.981185     -4.790245      6.690038
  S       3.740029     -4.730045      6.467917
  C       4.377804     -5.837755      7.696873
  C       3.839628     -5.948916      8.987128
  C       4.438230     -6.795300      9.917933
  C       5.587615     -7.518881      9.585778
  C       6.132708     -7.394006      8.306763
  C       5.526756     -6.568154      7.359570
  C       1.253022     -3.611021      6.494081
  C      -0.138782     -3.618671      6.598032
  H      -4.618246     -1.160761      2.805296
  H      -3.868983     -0.008683      1.674427
  H      -4.965114     -1.270608      1.059901
  H      -2.649233     -1.956653      0.598302
  H      -2.186999     -1.336148      3.546156
  H      -1.507506     -0.506430      2.127529
  H      -1.540175     -3.750801      3.950313
  H       0.403830     -5.315518      4.017301
  H       5.471098     -5.970865      1.685265
  H       7.630950     -4.805102      2.049934
  H       7.688940     -2.618827      3.251193
  H       5.566678     -1.638722      4.121910
  H       3.419760     -2.828925      3.811591
  H       2.423833     -2.900689      1.073037
  H       0.537977     -1.292216      1.108214
  H      -8.739854     -4.132672      5.370736
  H      -7.602640     -5.498967      5.466906
  H      -8.645918     -5.300371      4.038318
  H      -6.522723     -3.284565      4.963761
  H      -6.732399     -2.126563      2.938300
  H      -8.336772     -2.282963      3.686135
  H      -6.192985     -3.177580      0.834267
  H      -6.999445     -4.228118     -1.277510
  H     -11.685563     -6.601358     -3.312270
  H     -12.761605     -8.792431     -2.869401
  H     -12.045377    -10.169224     -0.915795
  H     -10.213594     -9.345922      0.562672
  H      -9.107464     -7.179197      0.095886
  H     -10.905376     -4.712499      0.470285
  H     -10.086818     -3.707611      2.579259
  H      -5.220219     -6.536423      6.481120
  H      -5.082486     -4.764280      6.509417
  H      -4.690698     -5.709537      7.971651
  H      -2.803263     -6.797804      6.673874
  H      -2.486403     -4.983855      8.252297
  H      -2.722770     -3.754621      6.999742
  H      -0.606984     -6.889974      7.371485
  H       1.845553     -6.911701      7.103141
  H       2.952432     -5.374858      9.256142
  H       4.009355     -6.879685     10.918087
  H       6.053606     -8.176837     10.320387
  H       7.026996     -7.957018      8.034150
  H       5.937989     -6.486521      6.351579
  H       1.780489     -2.687220      6.249628
  H      -0.694935     -2.691673      6.441736
  N      -4.006920     -2.860805      4.769267
  N      -3.973222     -1.864178      5.541207
  H      -4.901331     -1.466951      5.739225
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.656571975671
  N      -3.342942     -3.442044      1.994074
  C      -3.003185     -4.327347      0.880756
  C      -2.845145     -5.775867      1.326059
  N      -3.857274     -6.125606      2.342631
  C      -5.218131     -6.248283      1.780196
  C      -6.242583     -5.926958      2.853210
  N      -5.869065     -4.704929      3.562211
  Mo     -3.931469     -4.320057      3.716670
  N      -3.106138     -5.685602      4.959625
  C      -2.544180     -6.847929      4.275175
  C      -3.468031     -7.304055      3.153626
  H      -2.386553     -7.680448      4.980882
  H      -1.547716     -6.617534      3.852340
  H      -4.387932     -7.721418      3.584564
  H      -3.000001     -8.069572      2.509544
  H      -7.222663     -5.814514      2.365328
  H      -6.336011     -6.774740      3.560394
  H      -5.307344     -5.516298      0.968211
  H      -5.368530     -7.258019      1.358399
  H      -2.040043     -4.018525      0.436309
  H      -3.757862     -4.244217      0.071016
  H      -1.862527     -5.897576      1.803988
  H      -2.903721     -6.472236      0.470065
  C      -4.194579     -1.113770      1.888350
  C      -2.993936     -2.043561      1.724095
  C      -1.819544     -1.529565      2.596838
  C      -0.634042     -2.441737      2.584934
  C      -0.640366     -3.595018      3.374565
  C       0.426750     -4.488413      3.373906
  C       1.531743     -4.246652      2.548401
  S       2.844434     -5.440770      2.532431
  C       4.312458     -4.458687      2.694019
  C       5.514274     -5.023808      2.244827
  C       6.717722     -4.344343      2.430754
  C       6.732944     -3.088082      3.039360
  C       5.532001     -2.522289      3.474677
  C       4.327981     -3.204081      3.317006
  C       1.550959     -3.103159      1.736605
  C       0.485043     -2.208643      1.771062
  C      -8.061011     -4.789696      4.759715
  C      -6.960839     -3.924378      4.140740
  C      -7.516299     -2.861012      3.146956
  C      -8.040582     -3.399826      1.848405
  C      -7.191793     -3.528367      0.740627
  C      -7.635857     -4.109489     -0.446039
  C      -8.960914     -4.545887     -0.561130
  S      -9.510537     -5.197039     -2.118631
  C     -10.320638     -6.712776     -1.672739
  C     -11.334342     -7.171420     -2.526152
  C     -11.961910     -8.390315     -2.272679
  C     -11.602882     -9.151814     -1.159167
  C     -10.598056     -8.688625     -0.306099
  C      -9.949998     -7.481859     -0.561772
  C      -9.834795     -4.383019      0.523126
  C      -9.371768     -3.826749      1.710869
  C      -4.639800     -5.658874      6.890445
  C      -3.182929     -5.754787      6.419096
  C      -2.335340     -4.699693      7.157057
  C      -0.850484     -4.746818      6.916756
  C      -0.120889     -5.929617      7.127264
  C       1.261332     -5.970195      6.981893
  C       1.963297     -4.801857      6.649526
  S       3.717735     -4.777666      6.389984
  C       4.363894     -5.855991      7.640081
  C       3.849199     -5.920532      8.942379
  C       4.455519     -6.744292      9.887826
  C       5.589686     -7.491557      9.557450
  C       6.110588     -7.414679      8.264890
  C       5.496607     -6.611438      7.304195
  C       1.250617     -3.617953      6.429296
  C      -0.139080     -3.601939      6.546427
  H      -4.616573     -1.222363      2.896418
  H      -3.894478     -0.063053      1.758775
  H      -4.980659     -1.338035      1.154902
  H      -2.653640     -1.987841      0.673278
  H      -2.189450     -1.395212      3.625885
  H      -1.533546     -0.537118      2.216091
  H      -1.509614     -3.772567      4.014743
  H       0.426373     -5.344160      4.047694
  H       5.502692     -5.996680      1.750357
  H       7.647385     -4.795963      2.080689
  H       7.673274     -2.551938      3.171667
  H       5.532411     -1.545897      3.961964
  H       3.399370     -2.768204      3.685461
  H       2.408693     -2.911849      1.090678
  H       0.515079     -1.312580      1.146175
  H      -8.750725     -4.157146      5.336273
  H      -7.627289     -5.532756      5.442689
  H      -8.654239     -5.322601      4.004104
  H      -6.515972     -3.336689      4.957508
  H      -6.696643     -2.159294      2.939804
  H      -8.308158     -2.300238      3.670134
  H      -6.154051     -3.201460      0.829644
  H      -6.955893     -4.235072     -1.290371
  H     -11.633717     -6.566812     -3.383840
  H     -12.749396     -8.737090     -2.943580
  H     -12.104696    -10.097964     -0.954208
  H     -10.306237     -9.277560      0.565137
  H      -9.158472     -7.132144      0.101573
  H     -10.875273     -4.697073      0.431592
  H     -10.061051     -3.708566      2.549669
  H      -5.229367     -6.504183      6.508810
  H      -5.096396     -4.731342      6.518139
  H      -4.701732     -5.658102      7.989234
  H      -2.806025     -6.751029      6.716441
  H      -2.507751     -4.867357      8.234855
  H      -2.726734     -3.697524      6.926632
  H      -0.647676     -6.843017      7.413313
  H       1.803281     -6.903726      7.141654
  H       2.973948     -5.327817      9.209602
  H       4.044558     -6.792271     10.897668
  H       6.062185     -8.131153     10.303744
  H       6.992329     -7.997138      7.992997
  H       5.888062     -6.568628      6.286135
  H       1.787703     -2.708455      6.155143
  H      -0.684210     -2.673245      6.365114
  N      -4.052695     -2.899387      4.783996
  N      -4.029169     -1.904844      5.553636
  H      -4.965695     -1.510257      5.724538
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.657992173538
  N      -3.346014     -3.447305      2.015753
  C      -3.019832     -4.315882      0.892575
  C      -2.856099     -5.765271      1.323171
  N      -3.863432     -6.131242      2.332595
  C      -5.224204     -6.250551      1.777855
  C      -6.247107     -5.937223      2.853904
  N      -5.877187     -4.721261      3.564458
  Mo     -3.947109     -4.338465      3.715802
  N      -3.093032     -5.689261      4.937747
  C      -2.530854     -6.843771      4.252610
  C      -3.462343     -7.302816      3.139039
  H      -2.367748     -7.676338      4.958257
  H      -1.535881     -6.610845      3.825366
  H      -4.375214     -7.727364      3.578046
  H      -2.994298     -8.067298      2.492643
  H      -7.229489     -5.827561      2.367956
  H      -6.336165     -6.790543      3.556293
  H      -5.318599     -5.515728      0.968903
  H      -5.380119     -7.258115      1.350832
  H      -2.061205     -4.002284      0.439781
  H      -3.783847     -4.225593      0.090932
  H      -1.871518     -5.886761      1.797070
  H      -2.909457     -6.450528      0.456800
  C      -4.208663     -1.117136      1.955987
  C      -3.010767     -2.043884      1.758677
  C      -1.819397     -1.543736      2.613054
  C      -0.638315     -2.458346      2.546393
  C      -0.627140     -3.622066      3.320822
  C       0.429383     -4.527910      3.262937
  C       1.505071     -4.282527      2.401001
  S       2.802997     -5.490471      2.305839
  C       4.282110     -4.555777      2.601859
  C       5.475943     -5.064585      2.070432
  C       6.688088     -4.431436      2.343618
  C       6.721236     -3.276873      3.128104
  C       5.529129     -2.767313      3.648731
  C       4.315530     -3.404693      3.400205
  C       1.507016     -3.124413      1.609454
  C       0.451662     -2.220938      1.695591
  C      -8.065316     -4.814176      4.768947
  C      -6.962868     -3.945563      4.158122
  C      -7.520801     -2.869379      3.180421
  C      -8.045330     -3.395928      1.877570
  C      -7.194802     -3.517179      0.770368
  C      -7.637418     -4.087648     -0.421943
  C      -8.962499     -4.523027     -0.542170
  S      -9.513167     -5.155247     -2.107684
  C     -10.308397     -6.685492     -1.683689
  C     -11.325791     -7.136062     -2.537446
  C     -11.940957     -8.365193     -2.302626
  C     -11.565429     -9.145720     -1.207546
  C     -10.557472     -8.690548     -0.353811
  C      -9.921999     -7.473015     -0.590961
  C      -9.837537     -4.370309      0.542962
  C      -9.375903     -3.823987      1.736191
  C      -4.610419     -5.698517      6.878520
  C      -3.154265     -5.753530      6.399092
  C      -2.332347     -4.678826      7.138933
  C      -0.843954     -4.696759      6.914947
  C      -0.098577     -5.875140      7.089115
  C       1.285918     -5.888025      6.961776
  C       1.974656     -4.696745      6.689667
  S       3.731906     -4.639239      6.453263
  C       4.373333     -5.738806      7.688113
  C       3.836624     -5.839952      8.979328
  C       4.438452     -6.675799      9.917472
  C       5.589316     -7.399050      9.591164
  C       6.131159     -7.286847      8.309619
  C       5.522184     -6.471420      7.355739
  C       1.247562     -3.514773      6.511267
  C      -0.144215     -3.525462      6.607015
  H      -4.603491     -1.228227      2.973775
  H      -3.914287     -0.065687      1.820914
  H      -5.011618     -1.342125      1.241503
  H      -2.691976     -1.972428      0.701485
  H      -2.162506     -1.432578      3.653456
  H      -1.545327     -0.542133      2.247569
  H      -1.470849     -3.796502      3.993865
  H       0.443470     -5.397206      3.920664
  H       5.450901     -5.955058      1.440171
  H       7.610399     -4.838143      1.926276
  H       7.668352     -2.776518      3.331343
  H       5.543462     -1.872334      4.272527
  H       3.394543     -3.016524      3.834536
  H       2.342624     -2.930939      0.936237
  H       0.467213     -1.316511      1.082839
  H      -8.754092     -4.185489      5.350236
  H      -7.633422     -5.563195      5.446306
  H      -8.659292     -5.339733      4.009073
  H      -6.513191     -3.371750      4.981494
  H      -6.701642     -2.165740      2.980642
  H      -8.311935     -2.313965      3.710187
  H      -6.157573     -3.191649      0.863174
  H      -6.955595     -4.205461     -1.265501
  H     -11.638663     -6.516876     -3.379518
  H     -12.731091     -8.705272     -2.973463
  H     -12.056857    -10.100155     -1.017501
  H     -10.253503     -9.293631      0.503194
  H      -9.128332     -7.129812      0.072598
  H     -10.877716     -4.683389      0.447524
  H     -10.065721     -3.712974      2.575151
  H      -5.181363     -6.549776      6.483031
  H      -5.088625     -4.774454      6.525950
  H      -4.668094     -5.719185      7.977247
  H      -2.751116     -6.740748      6.693986
  H      -2.511705     -4.845851      8.215794
  H      -2.740704     -3.685014      6.906165
  H      -0.614092     -6.807666      7.328759
  H       1.839547     -6.818350      7.088862
  H       2.948339     -5.266079      9.243815
  H       4.010440     -6.752087     10.918210
  H       6.058178     -8.047627     10.331662
  H       7.025502     -7.850715      8.040662
  H       5.929509     -6.402656      6.346123
  H       1.774085     -2.586077      6.284970
  H      -0.700677     -2.598202      6.458343
  N      -4.052590     -2.917918      4.792450
  N      -4.020927     -1.931083      5.566244
  H      -4.960127     -1.534956      5.734397
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.660121842770
  N      -3.356060     -3.426184      2.058148
  C      -3.027606     -4.301648      0.936158
  C      -2.862948     -5.748505      1.380449
  N      -3.884284     -6.114770      2.381373
  C      -5.244035     -6.240161      1.815105
  C      -6.279047     -5.924109      2.881649
  N      -5.918258     -4.697358      3.585120
  Mo     -3.991172     -4.307412      3.747754
  N      -3.113896     -5.627202      4.982561
  C      -2.554334     -6.800883      4.319360
  C      -3.487078     -7.276183      3.210347
  H      -2.396244     -7.622363      5.039654
  H      -1.556567     -6.583372      3.889433
  H      -4.400553     -7.694191      3.655235
  H      -3.017589     -8.053998      2.579925
  H      -7.258180     -5.826205      2.385727
  H      -6.369732     -6.774462      3.588628
  H      -5.334982     -5.512121      0.998745
  H      -5.398706     -7.250864      1.393747
  H      -2.068735     -3.992290      0.479984
  H      -3.790664     -4.218773      0.131569
  H      -1.882538     -5.860609      1.865306
  H      -2.898985     -6.437834      0.515626
  C      -4.227754     -1.090314      1.976947
  C      -3.030265     -2.019708      1.787271
  C      -1.832595     -1.514650      2.631348
  C      -0.653471     -2.432259      2.552820
  C      -0.633202     -3.589911      3.338445
  C       0.422073     -4.498682      3.269259
  C       1.481746     -4.263190      2.385190
  S       2.785245     -5.465174      2.282232
  C       4.259048     -4.515667      2.560047
  C       5.467965     -5.067839      2.110252
  C       6.674682     -4.422509      2.381812
  C       6.688053     -3.212047      3.079227
  C       5.481247     -2.658556      3.515355
  C       4.271884     -3.307671      3.271359
  C       1.472995     -3.111563      1.583493
  C       0.421023     -2.204342      1.679830
  C      -8.121191     -4.797503      4.767886
  C      -7.015001     -3.923997      4.169318
  C      -7.569220     -2.855831      3.181043
  C      -8.067879     -3.396432      1.873171
  C      -7.194719     -3.525114      0.783967
  C      -7.609249     -4.112635     -0.410893
  C      -8.929155     -4.558731     -0.552606
  S      -9.447383     -5.204290     -2.124696
  C     -10.225728     -6.747950     -1.714640
  C     -11.223767     -7.212377     -2.584812
  C     -11.821571     -8.453354     -2.363623
  C     -11.448630     -9.232383     -1.265834
  C     -10.460563     -8.763609     -0.395535
  C      -9.841922     -7.533987     -0.618955
  C      -9.826593     -4.401273      0.514469
  C      -9.392211     -3.838655      1.711417
  C      -4.585613     -5.572216      6.961447
  C      -3.140855     -5.650601      6.450414
  C      -2.288573     -4.568242      7.144170
  C      -0.801443     -4.639024      6.912454
  C      -0.096893     -5.842580      7.086820
  C       1.285998     -5.905154      6.952301
  C       2.016439     -4.740141      6.674823
  S       3.773021     -4.750911      6.424175
  C       4.382141     -5.879806      7.649868
  C       3.848258     -5.969061      8.943958
  C       4.426560     -6.829749      9.875594
  C       5.551524     -7.589715      9.539861
  C       6.090547     -7.489825      8.255416
  C       5.503788     -6.650102      7.307638
  C       1.331587     -3.532716      6.495411
  C      -0.060663     -3.493696      6.597013
  H      -4.611957     -1.178188      3.000588
  H      -3.935284     -0.042072      1.814469
  H      -5.036370     -1.332691      1.273946
  H      -2.717601     -1.956147      0.727310
  H      -2.166837     -1.403770      3.674423
  H      -1.562739     -0.512407      2.263899
  H      -1.465076     -3.753994      4.030715
  H       0.448949     -5.361711      3.936259
  H       5.459040     -6.001890      1.545490
  H       7.608663     -4.863683      2.029789
  H       7.631217     -2.702662      3.280002
  H       5.479584     -1.719706      4.071662
  H       3.338310     -2.884044      3.643105
  H       2.299637     -2.924614      0.897103
  H       0.428586     -1.304778      1.059373
  H      -8.824404     -4.169711      5.332973
  H      -7.695217     -5.538517      5.458491
  H      -8.698402     -5.333511      4.001882
  H      -6.578345     -3.347159      4.997516
  H      -6.752778     -2.146447      2.990087
  H      -8.372835     -2.304368      3.695933
  H      -6.161489     -3.192061      0.893393
  H      -6.908443     -4.234412     -1.238376
  H     -11.536195     -6.594284     -3.428249
  H     -12.596605     -8.803704     -3.047133
  H     -11.926690    -10.196023     -1.086728
  H     -10.158847     -9.365122      0.463737
  H      -9.063640     -7.181062      0.057112
  H     -10.862764     -4.722505      0.401944
  H     -10.099275     -3.723934      2.535718
  H      -5.176344     -6.417107      6.580538
  H      -5.057359     -4.641751      6.615756
  H      -4.620200     -5.588060      8.061312
  H      -2.739547     -6.633797      6.761167
  H      -2.465155     -4.688971      8.227997
  H      -2.671140     -3.572694      6.878747
  H      -0.643387     -6.756186      7.331226
  H       1.806304     -6.854420      7.078547
  H       2.980921     -5.366882      9.215821
  H       4.000954     -6.896559     10.878367
  H       6.002291     -8.257216     10.275216
  H       6.964052     -8.082603      7.979098
  H       5.907147     -6.591725      6.295247
  H       1.890812     -2.624607      6.260836
  H      -0.584410     -2.547571      6.445950
  N      -4.100840     -2.875678      4.810815
  N      -4.075120     -1.883490      5.576539
  H      -5.016052     -1.480185      5.723107
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.661729801089
  N      -3.358102     -3.419732      2.129462
  C      -3.019581     -4.293186      1.000873
  C      -2.856321     -5.741311      1.446821
  N      -3.897986     -6.116097      2.430608
  C      -5.251673     -6.250236      1.839902
  C      -6.310244     -5.941410      2.888970
  N      -5.966786     -4.706677      3.601460
  Mo     -4.042968     -4.307267      3.794969
  N      -3.143897     -5.606452      5.034828
  C      -2.579010     -6.793788      4.386572
  C      -3.506089     -7.275190      3.272672
  H      -2.431432     -7.612368      5.112018
  H      -1.576735     -6.586128      3.963480
  H      -4.422108     -7.691158      3.714539
  H      -3.030665     -8.059640      2.654772
  H      -7.279704     -5.853865      2.373237
  H      -6.408074     -6.793929      3.591917
  H      -5.333565     -5.522878      1.021702
  H      -5.396968     -7.260999      1.415171
  H      -2.058365     -3.984890      0.549984
  H      -3.776067     -4.211103      0.190269
  H      -1.883991     -5.845879      1.948926
  H      -2.867973     -6.427358      0.578776
  C      -4.231482     -1.075701      2.029596
  C      -3.034948     -2.009250      1.853054
  C      -1.834585     -1.503678      2.697664
  C      -0.657422     -2.425494      2.610013
  C      -0.632807     -3.580657      3.400813
  C       0.419542     -4.493196      3.317017
  C       1.461987     -4.271439      2.409402
  S       2.754153     -5.485085      2.280031
  C       4.243426     -4.552658      2.537279
  C       5.441306     -5.134125      2.091842
  C       6.659790     -4.499737      2.337964
  C       6.696797     -3.272465      3.006541
  C       5.501112     -2.689831      3.436634
  C       4.279168     -3.326052      3.215988
  C       1.444887     -3.125241      1.599167
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  C      -8.189882     -4.832525      4.752479
  C      -7.081437     -3.945217      4.177618
  C      -7.630950     -2.871353      3.190359
  C      -8.102599     -3.406465      1.868807
  C      -7.210439     -3.514899      0.791654
  C      -7.599660     -4.093561     -0.417350
  C      -8.912883     -4.551585     -0.584826
  S      -9.400973     -5.185300     -2.171911
  C     -10.180094     -6.735785     -1.787998
  C     -11.146522     -7.208320     -2.690041
  C     -11.741940     -8.454538     -2.487062
  C     -11.398429     -9.230623     -1.376681
  C     -10.442509     -8.753399     -0.474404
  C      -9.826096     -7.518360     -0.678815
  C      -9.829216     -4.415847      0.470040
  C      -9.420173     -3.860636      1.680456
  C      -4.577984     -5.509207      7.044184
  C      -3.143466     -5.608043      6.507216
  C      -2.264533     -4.521660      7.157378
  C      -0.780552     -4.627402      6.905605
  C      -0.091648     -5.841230      7.080321
  C       1.289153     -5.927514      6.923424
  C       2.032730     -4.778100      6.612718
  S       3.783417     -4.821507      6.320274
  C       4.413397     -5.895796      7.585216
  C       3.919227     -5.906594      8.899046
  C       4.512962     -6.727821      9.857531
  C       5.614291     -7.525510      9.527730
  C       6.113828     -7.503496      8.223054
  C       5.511471     -6.703191      7.249924
  C       1.363900     -3.560336      6.436876
  C      -0.025371     -3.497272      6.567682
  H      -4.617324     -1.143871      3.054645
  H      -3.934899     -0.031583      1.846172
  H      -5.038736     -1.329222      1.328315
  H      -2.720357     -1.948695      0.793489
  H      -2.167091     -1.399898      3.742175
  H      -1.564852     -0.499424      2.334765
  H      -1.455409     -3.740078      4.105839
  H       0.452697     -5.357337      3.981111
  H       5.414341     -6.082347      1.550321
  H       7.584989     -4.963939      1.990212
  H       7.649602     -2.772581      3.188543
  H       5.517125     -1.735841      3.967750
  H       3.354203     -2.875424      3.576467
  H       2.258572     -2.949653      0.893434
  H       0.401165     -1.312775      1.086725
  H      -8.909528     -4.212383      5.306362
  H      -7.769820     -5.572157      5.449632
  H      -8.747028     -5.372142      3.973549
  H      -6.662370     -3.373671      5.019096
  H      -6.817686     -2.151791      3.018998
  H      -8.448641     -2.333219      3.697426
  H      -6.181932     -3.171972      0.920808
  H      -6.883288     -4.197848     -1.234767
  H     -11.436141     -6.592615     -3.544182
  H     -12.491931     -8.811610     -3.195680
  H     -11.874578    -10.198700     -1.212821
  H     -10.164398     -9.352232      0.395523
  H      -9.072883     -7.158685      0.022780
  H     -10.860167     -4.748123      0.337513
  H     -10.142263     -3.762211      2.494706
  H      -5.186268     -6.345333      6.669543
  H      -5.041619     -4.570279      6.707743
  H      -4.593899     -5.528006      8.144861
  H      -2.742651     -6.587667      6.827165
  H      -2.429186     -4.601287      8.247432
  H      -2.631961     -3.527601      6.864333
  H      -0.646811     -6.743995      7.346057
  H       1.797952     -6.883879      7.058911
  H       3.070868     -5.274784      9.165578
  H       4.118205     -6.733793     10.875770
  H       6.077803     -8.161459     10.283898
  H       6.968848     -8.126096      7.951873
  H       5.883938     -6.705346      6.223230
  H       1.933133     -2.661958      6.189471
  H      -0.535582     -2.542575      6.418075
  N      -4.168601     -2.878551      4.859391
  N      -4.156147     -1.890562      5.628641
  H      -5.097606     -1.479092      5.749893
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.663066792909
  N      -3.366137     -3.403449      2.160031
  C      -3.030732     -4.287046      1.037394
  C      -2.862805     -5.728542      1.498791
  N      -3.910221     -6.097362      2.477550
  C      -5.257530     -6.247926      1.878599
  C      -6.328190     -5.932712      2.914093
  N      -5.998925     -4.686828      3.616426
  Mo     -4.079835     -4.272403      3.819126
  N      -3.151143     -5.538724      5.067274
  C      -2.589979     -6.741381      4.442668
  C      -3.517073     -7.240239      3.337855
  H      -2.450680     -7.548142      5.182315
  H      -1.585394     -6.547328      4.019961
  H      -4.433034     -7.648141      3.786852
  H      -3.042008     -8.036122      2.734880
  H      -7.291914     -5.858026      2.386471
  H      -6.428701     -6.777313      3.624826
  H      -5.335995     -5.531254      1.050992
  H      -5.394456     -7.264113      1.464591
  H      -2.072243     -3.982493      0.579512
  H      -3.790141     -4.214950      0.229631
  H      -1.894682     -5.820024      2.010972
  H      -2.860748     -6.423336      0.638007
  C      -4.251241     -1.064166      2.033207
  C      -3.052370     -1.995163      1.861718
  C      -1.845396     -1.475426      2.689535
  C      -0.663378     -2.391388      2.592433
  C      -0.617916     -3.534053      3.399669
  C       0.434322     -4.445041      3.302639
  C       1.453120     -4.235128      2.366737
  S       2.748494     -5.444217      2.224313
  C       4.231876     -4.511322      2.511982
  C       5.438853     -5.101630      2.103897
  C       6.652119     -4.466363      2.370362
  C       6.676109     -3.230478      3.023745
  C       5.471933     -2.639854      3.416466
  C       4.253866     -3.275694      3.173867
  C       1.414087     -3.101853      1.539200
  C       0.371246     -2.185351      1.666407
  C      -8.227719     -4.818967      4.755787
  C      -7.122274     -3.928994      4.180873
  C      -7.669528     -2.865425      3.181005
  C      -8.122745     -3.413836      1.858092
  C      -7.218035     -3.525927      0.791905
  C      -7.590958     -4.115217     -0.417357
  C      -8.899723     -4.581225     -0.595705
  S      -9.367435     -5.228725     -2.183320
  C     -10.116235     -6.793668     -1.798491
  C     -11.073904     -7.284965     -2.699638
  C     -11.645697     -8.541811     -2.495064
  C     -11.286820     -9.310480     -1.384509
  C     -10.339566     -8.814627     -0.483312
  C      -9.746947     -7.568360     -0.689046
  C      -9.828204     -4.442783      0.447877
  C      -9.435594     -3.876299      1.658363
  C      -4.550912     -5.387865      7.097216
  C      -3.126168     -5.511768      6.540769
  C      -2.221331     -4.426905      7.154380
  C      -0.739623     -4.575367      6.904910
  C      -0.083730     -5.808944      7.067863
  C       1.294053     -5.931482      6.907549
  C       2.068339     -4.800337      6.605986
  S       3.815833     -4.892849      6.305492
  C       4.406557     -6.016567      7.546389
  C       3.883585     -6.063528      8.848023
  C       4.444938     -6.924256      9.791037
  C       5.541917     -7.726551      9.458228
  C       6.069423     -7.669395      8.165848
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  C       1.433661     -3.562117      6.448147
  C       0.047285     -3.462595      6.582216
  H      -4.626284     -1.106546      3.064144
  H      -3.959794     -0.024524      1.818048
  H      -5.064678     -1.338074      1.347072
  H      -2.747278     -1.947358      0.799087
  H      -2.167614     -1.370782      3.737469
  H      -1.586798     -0.470970      2.319198
  H      -1.421021     -3.682829      4.125737
  H       0.487083     -5.300171      3.976745
  H       5.422999     -6.057781      1.575865
  H       7.584410     -4.937521      2.051834
  H       7.625555     -2.730626      3.222844
  H       5.477163     -1.678612      3.934744
  H       3.321458     -2.816900      3.503739
  H       2.210165     -2.936124      0.811114
  H       0.352675     -1.299761      1.025159
  H      -8.958192     -4.197802      5.294411
  H      -7.807805     -5.545352      5.467104
  H      -8.771755     -5.373915      3.978485
  H      -6.711350     -3.349905      5.021491
  H      -6.859312     -2.140793      3.012911
  H      -8.496661     -2.330262      3.675736
  H      -6.192428     -3.176884      0.929894
  H      -6.864692     -4.221272     -1.225953
  H     -11.375202     -6.675665     -3.554434
  H     -12.389095     -8.913607     -3.203171
  H     -11.744348    -10.287437     -1.219928
  H     -10.049749     -9.407331      0.387079
  H      -9.000227     -7.193871      0.011988
  H     -10.855728     -4.782229      0.306600
  H     -10.167347     -3.775920      2.463836
  H      -5.177745     -6.213009      6.729174
  H      -5.002777     -4.440765      6.768134
  H      -4.551779     -5.408168      8.198082
  H      -2.732146     -6.489601      6.872475
  H      -2.385519     -4.466112      8.246951
  H      -2.566332     -3.433507      6.832356
  H      -0.661919     -6.699759      7.324547
  H       1.776906     -6.902989      7.033599
  H       3.037862     -5.428932      9.116986
  H       4.027922     -6.958188     10.799887
  H       5.980318     -8.393553     10.202622
  H       6.921336     -8.295377      7.892349
  H       5.894117     -6.802474      6.189260
  H       2.027036     -2.676561      6.212693
  H      -0.435670     -2.491991      6.444477
  N      -4.219554     -2.832240      4.868385
  N      -4.214733     -1.837166      5.629835
  H      -5.154051     -1.415168      5.725753
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.663895018480
  N      -3.359679     -3.402535      2.197336
  C      -3.022623     -4.276267      1.067737
  C      -2.853471     -5.718889      1.520447
  N      -3.913179     -6.099137      2.481173
  C      -5.251345     -6.255025      1.863750
  C      -6.340085     -5.954350      2.885706
  N      -6.028718     -4.712783      3.604307
  Mo     -4.116268     -4.281194      3.830257
  N      -3.159305     -5.532313      5.069011
  C      -2.598269     -6.739178      4.450894
  C      -3.521878     -7.239072      3.343961
  H      -2.468409     -7.545276      5.193339
  H      -1.589190     -6.550707      4.034651
  H      -4.439107     -7.646601      3.790915
  H      -3.044600     -8.036792      2.744718
  H      -7.296639     -5.882111      2.343415
  H      -6.446351     -6.805778      3.587075
  H      -5.323371     -5.533848      1.039383
  H      -5.377471     -7.268962      1.440887
  H      -2.063965     -3.967529      0.613145
  H      -3.781457     -4.199077      0.260090
  H      -1.892185     -5.806461      2.046861
  H      -2.832581     -6.407573      0.654270
  C      -4.248655     -1.062114      2.079466
  C      -3.050087     -1.991954      1.904407
  C      -1.838862     -1.478301      2.729385
  C      -0.655373     -2.392218      2.609726
  C      -0.595724     -3.535532      3.415977
  C       0.451274     -4.449686      3.294402
  C       1.448500     -4.243580      2.334122
  S       2.734268     -5.459269      2.155354
  C       4.224442     -4.549128      2.475933
  C       5.434994     -5.148000      2.080477
  C       6.653399     -4.531377      2.360477
  C       6.679909     -3.306216      3.018573
  C       5.472536     -2.707206      3.400625
  C       4.248381     -3.323707      3.141392
  C       1.396771     -3.108138      1.509586
  C       0.359783     -2.187501      1.660656
  C      -8.264045     -4.881879      4.728830
  C      -7.161611     -3.973861      4.176260
  C      -7.709761     -2.895356      3.194315
  C      -8.155630     -3.425309      1.862189
  C      -7.248356     -3.517888      0.796870
  C      -7.616305     -4.091421     -0.421053
  C      -8.922158     -4.561477     -0.607746
  S      -9.385625     -5.195333     -2.200897
  C     -10.122673     -6.766930     -1.825098
  C     -11.086838     -7.250176     -2.714730
  C     -11.652107     -8.508097     -2.511548
  C     -11.279965     -9.286259     -1.414790
  C     -10.326292     -8.798819     -0.525927
  C      -9.740648     -7.551068     -0.729820
  C      -9.852953     -4.442352      0.435649
  C      -9.465340     -3.891229      1.653920
  C      -4.523953     -5.359450      7.126496
  C      -3.108447     -5.489183      6.545814
  C      -2.191515     -4.397479      7.131417
  C      -0.709838     -4.558239      6.880971
  C      -0.061916     -5.800291      7.019646
  C       1.316031     -5.928007      6.860707
  C       2.099318     -4.794664      6.586496
  S       3.847787     -4.894395      6.293467
  C       4.434017     -5.993257      7.559891
  C       3.904077     -6.017625      8.857863
  C       4.461523     -6.859069      9.820039
  C       5.561788     -7.663973      9.510130
  C       6.096664     -7.628666      8.221789
  C       5.530977     -6.807556      7.244705
  C       1.472485     -3.548198      6.450727
  C       0.086112     -3.443039      6.583474
  H      -4.616874     -1.094692      3.112862
  H      -3.958945     -0.024217      1.851105
  H      -5.065860     -1.343360      1.400472
  H      -2.748741     -1.939351      0.841347
  H      -2.153779     -1.390759      3.780878
  H      -1.587091     -0.467601      2.371498
  H      -1.381741     -3.681721      4.159178
  H       0.515471     -5.308236      3.965169
  H       5.417315     -6.094882      1.549948
  H       7.587772     -5.008291      2.049835
  H       7.633571     -2.821088      3.229468
  H       5.479532     -1.754044      3.922095
  H       3.313589     -2.857605      3.460921
  H       2.177641     -2.945475      0.764018
  H       0.330045     -1.301189      1.020594
  H      -9.005813     -4.274253      5.267950
  H      -7.843898     -5.612131      5.435540
  H      -8.795064     -5.432986      3.939439
  H      -6.758506     -3.408568      5.030297
  H      -6.903251     -2.162804      3.042019
  H      -8.541964     -2.374008      3.694846
  H      -6.224840     -3.166368      0.941664
  H      -6.887770     -4.181749     -1.228782
  H     -11.399432     -6.633151     -3.558269
  H     -12.401279     -8.873012     -3.209532
  H     -11.732655    -10.263815     -1.251195
  H     -10.026779     -9.398542      0.333887
  H      -8.990106     -7.182081     -0.037425
  H     -10.877843     -4.786354      0.288366
  H     -10.198425     -3.806700      2.459498
  H      -5.162100     -6.176071      6.757101
  H      -4.975148     -4.405306      6.816942
  H      -4.507069     -5.392875      8.227844
  H      -2.710657     -6.463918      6.880131
  H      -2.353856     -4.408014      8.227717
  H      -2.530987     -3.407690      6.788742
  H      -0.644880     -6.694134      7.256726
  H       1.792206     -6.905689      6.968036
  H       3.056078     -5.380767      9.109160
  H       4.038680     -6.875633     10.825613
  H       5.997227     -8.315568     10.269306
  H       6.951410     -8.256584      7.966431
  H       5.931726     -6.798903      6.230768
  H       2.071794     -2.660367      6.236198
  H      -0.389930     -2.465586      6.464146
  N      -4.277125     -2.848456      4.886854
  N      -4.281196     -1.861122      5.658099
  H      -5.218014     -1.420274      5.718809
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.664795528626
  N      -3.354386     -3.419983      2.256267
  C      -3.020202     -4.288539      1.122148
  C      -2.856685     -5.732178      1.567023
  N      -3.926742     -6.114677      2.513421
  C      -5.254673     -6.279245      1.877978
  C      -6.360127     -5.990876      2.885496
  N      -6.066037     -4.755561      3.618435
  Mo     -4.160068     -4.300100      3.864594
  N      -3.172207     -5.536058      5.095445
  C      -2.612887     -6.746233      4.483705
  C      -3.536463     -7.249945      3.378959
  H      -2.491404     -7.549001      5.230457
  H      -1.599679     -6.561939      4.071817
  H      -4.454761     -7.654217      3.827638
  H      -3.060349     -8.050432      2.781763
  H      -7.309607     -5.917138      2.329420
  H      -6.473795     -6.846979      3.580049
  H      -5.320782     -5.554519      1.055804
  H      -5.366702     -7.292066      1.448966
  H      -2.059698     -3.979294      0.671484
  H      -3.779584     -4.202321      0.315359
  H      -1.902857     -5.819321      2.107586
  H      -2.823553     -6.418880      0.699495
  C      -4.229906     -1.074816      2.146281
  C      -3.037262     -2.012092      1.966434
  C      -1.817029     -1.511610      2.786656
  C      -0.634889     -2.427773      2.647985
  C      -0.560644     -3.565639      3.460230
  C       0.476141     -4.487882      3.319213
  C       1.449854     -4.294946      2.330525
  S       2.718549     -5.522877      2.113620
  C       4.214650     -4.624237      2.442581
  C       5.405514     -5.206699      1.994756
  C       6.625353     -4.591870      2.267268
  C       6.673910     -3.386964      2.973428
  C       5.487694     -2.807297      3.409645
  C       4.260708     -3.419875      3.154784
  C       1.388658     -3.161363      1.504408
  C       0.360954     -2.233169      1.674776
  C      -8.313664     -4.953098      4.714828
  C      -7.209101     -4.032352      4.189069
  C      -7.745212     -2.942080      3.215945
  C      -8.164092     -3.455879      1.868630
  C      -7.233783     -3.538825      0.822045
  C      -7.578569     -4.095742     -0.410067
  C      -8.883883     -4.556996     -0.630580
  S      -9.316988     -5.170608     -2.241599
  C     -10.112803     -6.718435     -1.890083
  C     -11.017487     -7.208743     -2.853135
  C     -11.622937     -8.449477     -2.669722
  C     -11.351682     -9.203029     -1.519747
  C     -10.457468     -8.708712     -0.556777
  C      -9.830189     -7.479343     -0.740864
  C      -9.837164     -4.446440      0.394561
  C      -9.471717     -3.914506      1.628232
  C      -4.499644     -5.338055      7.176171
  C      -3.095493     -5.476236      6.570358
  C      -2.170108     -4.378612      7.126579
  C      -0.690866     -4.528686      6.869703
  C      -0.037033     -5.767900      6.966961
  C       1.337505     -5.881382      6.796965
  C       2.114334     -4.737963      6.561757
  S       3.860487     -4.823790      6.268314
  C       4.462111     -5.898694      7.547491
  C       3.947817     -5.902278      8.851903
  C       4.517518     -6.726993      9.820343
  C       5.614547     -7.536308      9.510430
  C       6.134479     -7.520848      8.215931
  C       5.556934     -6.715827      7.233359
  C       1.481352     -3.493567      6.461142
  C       0.097107     -3.402015      6.601328
  H      -4.594001     -1.094836      3.179873
  H      -3.936521     -0.041393      1.906130
  H      -5.052137     -1.357604      1.474323
  H      -2.738915     -1.959783      0.902814
  H      -2.124259     -1.436839      3.841336
  H      -1.566730     -0.498192      2.438127
  H      -1.326972     -3.700916      4.222159
  H       0.551003     -5.345178      3.993343
  H       5.371186     -6.139121      1.427011
  H       7.543554     -5.053534      1.913336
  H       7.629186     -2.904115      3.178922
  H       5.512501     -1.870944      3.969679
  H       3.341389     -2.967948      3.516334
  H       2.153757     -3.008881      0.739137
  H       0.322933     -1.350020      1.031676
  H      -9.068024     -4.355995      5.248365
  H      -7.898575     -5.686303      5.420960
  H      -8.828432     -5.500496      3.911557
  H      -6.817025     -3.477143      5.055292
  H      -6.938796     -2.203981      3.088728
  H      -8.589077     -2.431778      3.708922
  H      -6.211559     -3.193174      0.992961
  H      -6.832936     -4.176755     -1.203386
  H     -11.251437     -6.611483     -3.738942
  H     -12.324856     -8.820598     -3.426055
  H     -11.836620    -10.166682     -1.371799
  H     -10.236938     -9.289396      0.345613
  H      -9.125764     -7.104960      0.009679
  H     -10.861079     -4.783917      0.221391
  H     -10.221278     -3.837041      2.419960
  H      -5.148991     -6.146925      6.811948
  H      -4.950823     -4.378724      6.884014
  H      -4.462259     -5.381130      8.276378
  H      -2.694485     -6.448690      6.906721
  H      -2.319044     -4.366723      8.222095
  H      -2.517438     -3.399395      6.769400
  H      -0.611270     -6.672177      7.176154
  H       1.815910     -6.856682      6.863980
  H       3.102828     -5.261892      9.103561
  H       4.106654     -6.727060     10.830721
  H       6.059312     -8.175007     10.274247
  H       6.986912     -8.151787      7.960737
  H       5.946691     -6.722465      6.215680
  H       2.074790     -2.597627      6.267181
  H      -0.383385     -2.425920      6.510980
  N      -4.342055     -2.874861      4.925903
  N      -4.357149     -1.892978      5.706020
  H      -5.290441     -1.440832      5.741715
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.662207734897
  N      -3.379692     -3.387034      2.250511
  C      -3.069318     -4.271324      1.117924
  C      -2.916473     -5.712732      1.571297
  N      -3.978661     -6.071845      2.531902
  C      -5.308548     -6.247440      1.904515
  C      -6.407481     -5.949465      2.914882
  N      -6.106964     -4.711028      3.637784
  Mo     -4.199670     -4.242235      3.864533
  N      -3.190130     -5.467791      5.098244
  C      -2.647778     -6.689951      4.494258
  C      -3.587117     -7.199789      3.405295
  H      -2.532669     -7.484323      5.249878
  H      -1.634683     -6.518570      4.073452
  H      -4.504128     -7.589874      3.870436
  H      -3.125798     -8.010482      2.809857
  H      -7.358440     -5.874541      2.363688
  H      -6.520489     -6.798788      3.617655
  H      -5.379049     -5.529627      1.076823
  H      -5.417737     -7.265045      1.486310
  H      -2.111596     -3.975037      0.653190
  H      -3.840397     -4.181506      0.322194
  H      -1.961587     -5.803188      2.105831
  H      -2.899614     -6.410362      0.715112
  C      -4.223089     -1.032580      2.130568
  C      -3.044110     -1.989130      1.940776
  C      -1.802034     -1.495972      2.741026
  C      -0.626768     -2.421574      2.598847
  C      -0.542557     -3.541483      3.434065
  C       0.485019     -4.472301      3.292291
  C       1.445607     -4.302647      2.285234
  S       2.709474     -5.534431      2.082034
  C       4.202932     -4.614639      2.444631
  C       5.409472     -5.217359      2.061025
  C       6.623525     -4.575195      2.372016
  C       6.651037     -3.324856      3.049723
  C       5.449180     -2.727796      3.418183
  C       4.227582     -3.365816      3.127208
  C       1.377297     -3.186258      1.436569
  C       0.355571     -2.251913      1.603825
  C      -8.338748     -4.916898      4.756669
  C      -7.247272     -3.991970      4.218765
  C      -7.799169     -2.902397      3.255604
  C      -8.229554     -3.412994      1.912949
  C      -7.321891     -3.469012      0.851242
  C      -7.682248     -4.019742     -0.375826
  C      -8.977474     -4.506940     -0.574342
  S      -9.428601     -5.118154     -2.177806
  C     -10.046444     -6.759593     -1.857278
  C     -10.974313     -7.288974     -2.754836
  C     -11.436847     -8.606117     -2.605444
  C     -10.998685     -9.398170     -1.555656
  C     -10.082259     -8.863883     -0.659141
  C      -9.598037     -7.556116     -0.809767
  C      -9.909070     -4.422369      0.466584
  C      -9.530279     -3.890813      1.693380
  C      -4.489228     -5.213904      7.185400
  C      -3.097420     -5.395279      6.564571
  C      -2.143338     -4.317829      7.095699
  C      -0.665468     -4.510304      6.846187
  C      -0.050332     -5.769602      6.931990
  C       1.322465     -5.923114      6.757118
  C       2.137679     -4.802410      6.529583
  S       3.882508     -4.949565      6.224608
  C       4.453207     -6.037125      7.507893
  C       3.949182     -6.008547      8.817426
  C       4.494254     -6.849672      9.786102
  C       5.555669     -7.709773      9.470556
  C       6.064909     -7.727918      8.169954
  C       5.512524     -6.904570      7.188273
  C       1.544072     -3.536305      6.445581
  C       0.160371     -3.404352      6.589150
  H      -4.574944     -1.029859      3.172789
  H      -3.918742     -0.007472      1.868512
  H      -5.062696     -1.316064      1.475058
  H      -2.757982     -1.953615      0.870619
  H      -2.095836     -1.411150      3.801290
  H      -1.545548     -0.489138      2.379816
  H      -1.293412     -3.656010      4.217316
  H       0.565751     -5.315419      3.981101
  H       5.392481     -6.191277      1.515976
  H       7.555845     -5.053479      2.071973
  H       7.602841     -2.822583      3.284759
  H       5.456605     -1.755224      3.955478
  H       3.293512     -2.896947      3.436627
  H       2.133360     -3.051275      0.657675
  H       0.313317     -1.381306      0.944107
  H      -9.089562     -4.323080      5.295844
  H      -7.912227     -5.646997      5.458474
  H      -8.857421     -5.467365      3.960080
  H      -6.848127     -3.433890      5.079365
  H      -7.001909     -2.158458      3.123190
  H      -8.640416     -2.400300      3.758877
  H      -6.306481     -3.103824      1.005548
  H      -6.956207     -4.078405     -1.182181
  H     -11.335601     -6.663937     -3.567156
  H     -12.156294     -9.007815     -3.311923
  H     -11.370240    -10.424188     -1.435323
  H      -9.730685     -9.474092      0.162746
  H      -8.873515     -7.152211     -0.114357
  H     -10.926806     -4.777574      0.310253
  H     -10.263261     -3.832843      2.497767
  H      -5.164274     -6.004882      6.832145
  H      -4.917405     -4.242727      6.898779
  H      -4.438011     -5.256544      8.282652
  H      -2.717197     -6.374287      6.904771
  H      -2.291019     -4.278511      8.185532
  H      -2.467011     -3.339162      6.716607
  H      -0.654010     -6.659765      7.129137
  H       1.768753     -6.914790      6.806794
  H       3.131869     -5.328932      9.073060
  H       4.092206     -6.823346     10.801380
  H       5.980823     -8.362164     10.234454
  H       6.889170     -8.399447      7.910320
  H       5.893856     -6.936332      6.165889
  H       2.168034     -2.656994      6.258741
  H      -0.289410     -2.412760      6.506641
  N      -4.369732     -2.809271      4.913751
  N      -4.387488     -1.818834      5.687671
  H      -5.312590     -1.357036      5.708850
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.664977306275
  N      -3.400824     -3.380539      2.274937
  C      -3.087013     -4.273764      1.152988
  C      -2.920312     -5.706811      1.625633
  N      -3.981648     -6.061189      2.586779
  C      -5.305309     -6.257805      1.957559
  C      -6.411691     -5.954732      2.957163
  N      -6.123282     -4.705764      3.668207
  Mo     -4.222056     -4.217439      3.895091
  N      -3.193509     -5.405783      5.143945
  C      -2.650541     -6.639367      4.563248
  C      -3.585756     -7.172611      3.481324
  H      -2.537006     -7.421598      5.337120
  H      -1.637711     -6.475595      4.140964
  H      -4.500673     -7.557714      3.954264
  H      -3.121973     -7.993474      2.901604
  H      -7.358218     -5.891426      2.396902
  H      -6.525745     -6.797725      3.668358
  H      -5.379441     -5.551618      1.118534
  H      -5.403226     -7.282785      1.552444
  H      -2.134819     -3.974473      0.679507
  H      -3.861368     -4.202060      0.360967
  H      -1.965490     -5.782195      2.161853
  H      -2.895294     -6.415003      0.778441
  C      -4.270215     -1.035513      2.142822
  C      -3.084631     -1.979835      1.951126
  C      -1.847194     -1.467048      2.740873
  C      -0.665516     -2.378665      2.594151
  C      -0.560952     -3.493779      3.438339
  C       0.470588     -4.414766      3.294274
  C       1.421968     -4.233308      2.287739
  S       2.705555     -5.441666      2.110009
  C       4.190229     -4.530928      2.453773
  C       5.415682     -5.162871      2.132101
  C       6.625547     -4.535538      2.418033
  C       6.630238     -3.268155      3.012867
  C       5.409101     -2.639786      3.326701
  C       4.193022     -3.266464      3.062410
  C       1.333890     -3.122573      1.428778
  C       0.303207     -2.201710      1.590881
  C      -8.371964     -4.898508      4.757892
  C      -7.271017     -3.981257      4.226548
  C      -7.807694     -2.905411      3.236717
  C      -8.205413     -3.433733      1.889120
  C      -7.264562     -3.515169      0.851201
  C      -7.589443     -4.093633     -0.378143
  C      -8.883009     -4.579238     -0.604122
  S      -9.286219     -5.223269     -2.211993
  C      -9.962343     -6.836345     -1.880993
  C     -10.830758     -7.383869     -2.847062
  C     -11.336079     -8.681153     -2.693505
  C     -10.999259     -9.436271     -1.571157
  C     -10.140625     -8.884902     -0.605383
  C      -9.613863     -7.596681     -0.758899
  C      -9.848541     -4.465482      0.409754
  C      -9.504332     -3.909887      1.640204
  C      -4.458374     -5.091258      7.258837
  C      -3.077435     -5.294732      6.617029
  C      -2.100645     -4.204625      7.112121
  C      -0.622687     -4.441450      6.860966
  C      -0.040620     -5.723448      6.947821
  C       1.331167     -5.921436      6.761866
  C       2.177748     -4.822793      6.521247
  S       3.919236     -5.030166      6.187971
  C       4.451882     -6.174823      7.440880
  C       3.929685     -6.177494      8.742601
  C       4.442358     -7.062497      9.692330
  C       5.488534     -7.936431      9.365461
  C       6.014493     -7.926049      8.071787
  C       5.494604     -7.059112      7.108255
  C       1.617792     -3.534617      6.445136
  C       0.235647     -3.358222      6.597756
  H      -4.607326     -1.028584      3.191870
  H      -3.980209     -0.007268      1.865400
  H      -5.114540     -1.336329      1.500775
  H      -2.806968     -1.945788      0.878424
  H      -2.135230     -1.387763      3.802251
  H      -1.604414     -0.454714      2.378884
  H      -1.297318     -3.611567      4.234512
  H       0.565439     -5.252849      3.989645
  H       5.415715     -6.145295      1.654372
  H       7.573039     -5.037896      2.164863
  H       7.577549     -2.775170      3.227785
  H       5.398861     -1.653920      3.800186
  H       3.246289     -2.775404      3.331511
  H       2.082839     -2.979153      0.649800
  H       0.245999     -1.333853      0.924613
  H      -9.133645     -4.298070      5.275548
  H      -7.956578     -5.618667      5.478285
  H      -8.875918     -5.460171      3.960075
  H      -6.884955     -3.413680      5.084120
  H      -7.007176     -2.162292      3.112514
  H      -8.663017     -2.399173      3.715697
  H      -6.250421     -3.151019      1.027034
  H      -6.836126     -4.176493     -1.166132
  H     -11.112506     -6.788346     -3.715646
  H     -12.009098     -9.096463     -3.453569
  H     -11.404285    -10.446818     -1.448012
  H      -9.867445     -9.466837      0.274434
  H      -8.933485     -7.180603     -0.008568
  H     -10.865077     -4.818267      0.230686
  H     -10.263007     -3.832032      2.423921
  H      -5.150792     -5.881169      6.924235
  H      -4.878907     -4.120864      6.969279
  H      -4.389849     -5.120800      8.357783
  H      -2.702331     -6.269457      6.976817
  H      -2.253486     -4.125479      8.211178
  H      -2.402806     -3.223537      6.699731
  H      -0.670257     -6.597488      7.148020
  H       1.751180     -6.933201      6.805766
  H       3.123242     -5.487555      9.006776
  H       4.026649     -7.059867     10.702132
  H       5.888243     -8.623448     10.114577
  H       6.826292     -8.609738      7.802721
  H       5.889060     -7.069799      6.090129
  H       2.264854     -2.674300      6.247191
  H      -0.188772     -2.351284      6.507153
  N      -4.415246     -2.762006      4.915702
  N      -4.443423     -1.764677      5.675728
  H      -5.363869     -1.294726      5.665106
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.664147349663
  N      -3.354285     -3.441619      2.303893
  C      -3.023633     -4.308318      1.165496
  C      -2.863178     -5.753126      1.608194
  N      -3.940737     -6.130891      2.551563
  C      -5.259059     -6.315206      1.900267
  C      -6.383053     -6.031509      2.888510
  N      -6.099315     -4.798924      3.632479
  Mo     -4.199386     -4.316709      3.894477
  N      -3.184935     -5.529456      5.125627
  C      -2.628271     -6.747595      4.529688
  C      -3.551587     -7.258671      3.429278
  H      -2.520261     -7.543240      5.286338
  H      -1.612416     -6.574454      4.124220
  H      -4.469418     -7.653350      3.886016
  H      -3.080296     -8.067240      2.840921
  H      -7.320190     -5.952207      2.314111
  H      -6.513218     -6.890365      3.577268
  H      -5.323046     -5.592554      1.075820
  H      -5.351537     -7.330302      1.472222
  H      -2.066718     -3.997162      0.710121
  H      -3.788566     -4.219766      0.365111
  H      -1.912494     -5.840067      2.153464
  H      -2.827294     -6.441245      0.742534
  C      -4.235390     -1.098074      2.203132
  C      -3.041886     -2.030767      2.019166
  C      -1.828634     -1.536140      2.845107
  C      -0.642365     -2.440264      2.681349
  C      -0.535282     -3.581966      3.480828
  C       0.494998     -4.506249      3.298017
  C       1.440563     -4.299560      2.293035
  S       2.708508     -5.520612      2.024358
  C       4.205562     -4.648704      2.386523
  C       5.392577     -5.219595      1.921077
  C       6.612088     -4.623126      2.201918
  C       6.664219     -3.447899      2.937337
  C       5.482017     -2.881401      3.397130
  C       4.255496     -3.476744      3.132806
  C       1.353150     -3.155075      1.487539
  C       0.325432     -2.232836      1.691479
  C      -8.379748     -4.981820      4.677275
  C      -7.249948     -4.071092      4.185952
  C      -7.747087     -2.961559      3.205306
  C      -8.138063     -3.457207      1.841655
  C      -7.178486     -3.558535      0.818038
  C      -7.497622     -4.118023     -0.422787
  C      -8.806835     -4.556637     -0.675767
  S      -9.212723     -5.187799     -2.287984
  C     -10.024800     -6.716966     -1.916232
  C     -10.976236     -7.160958     -2.834360
  C     -11.614617     -8.368696     -2.618517
  C     -11.326419     -9.139179     -1.482468
  C     -10.381399     -8.695528     -0.568870
  C      -9.724977     -7.496413     -0.782447
  C      -9.789774     -4.416020      0.321724
  C      -9.449732     -3.886809      1.565028
  C      -4.471422     -5.299375      7.229500
  C      -3.083245     -5.448217      6.596216
  C      -2.152235     -4.338633      7.115133
  C      -0.673982     -4.490014      6.864261
  C      -0.018172     -5.727676      6.926913
  C       1.355398     -5.833100      6.752664
  C       2.124310     -4.686991      6.538962
  S       3.866636     -4.769207      6.239147
  C       4.449786     -5.860743      7.512541
  C       3.889018     -5.911348      8.795952
  C       4.442718     -6.745234      9.767064
  C       5.567468     -7.517703      9.480499
  C       6.130894     -7.458064      8.205282
  C       5.570416     -6.643216      7.219451
  C       1.489149     -3.445360      6.476267
  C       0.109676     -3.358896      6.627604
  H      -4.592052     -1.121088      3.232788
  H      -3.953750     -0.065286      1.959478
  H      -5.056738     -1.386903      1.539872
  H      -2.743799     -1.967406      0.959164
  H      -2.133018     -1.491847      3.899352
  H      -1.588546     -0.511827      2.520379
  H      -1.269709     -3.723651      4.267667
  H       0.587017     -5.371988      3.951025
  H       5.355443     -6.127296      1.333999
  H       7.526955     -5.075130      1.832209
  H       7.619256     -2.978382      3.149701
  H       5.510117     -1.971510      3.982549
  H       3.342346     -3.039268      3.517141
  H       2.096573     -2.991226      0.708450
  H       0.265937     -1.344300      1.059629
  H      -9.142114     -4.380191      5.193423
  H      -7.991755     -5.724083      5.391591
  H      -8.877965     -5.518427      3.857162
  H      -6.870129     -3.526426      5.064311
  H      -6.924015     -2.234239      3.106979
  H      -8.598490     -2.443572      3.678710
  H      -6.153762     -3.229949      1.015442
  H      -6.728725     -4.219075     -1.197661
  H     -11.225299     -6.549056     -3.707322
  H     -12.356752     -8.700285     -3.334836
  H     -11.837949    -10.075543     -1.308704
  H     -10.147290     -9.290153      0.322542
  H      -8.984845     -7.158289     -0.067293
  H     -10.816457     -4.733569      0.121160
  H     -10.221259     -3.791814      2.336800
  H      -5.135192     -6.098019      6.872050
  H      -4.916842     -4.332328      6.958346
  H      -4.409881     -5.355898      8.327460
  H      -2.679881     -6.417249      6.942041
  H      -2.300677     -4.284444      8.209964
  H      -2.499385     -3.373386      6.718964
  H      -0.587414     -6.636352      7.107993
  H       1.837204     -6.808036      6.787728
  H       3.021242     -5.299808      9.028787
  H       3.996709     -6.780839     10.762018
  H       5.999727     -8.163888     10.246258
  H       7.004195     -8.061151      7.968153
  H       5.995106     -6.614697      6.215504
  H       2.077646     -2.548238      6.298869
  H      -0.372844     -2.383754      6.562010
  N      -4.409248     -2.889833      4.953851
  N      -4.450911     -1.912646      5.734266
  H      -5.372245     -1.439559      5.708860
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.666089085204
  N      -3.390155     -3.403095      2.280757
  C      -3.079956     -4.272746      1.138779
  C      -2.910622     -5.716054      1.580226
  N      -3.969698     -6.090082      2.541193
  C      -5.294219     -6.283673      1.910497
  C      -6.401448     -6.003164      2.915437
  N      -6.111729     -4.769857      3.651745
  Mo     -4.211201     -4.272594      3.881941
  N      -3.170766     -5.483270      5.101423
  C      -2.627837     -6.702491      4.498613
  C      -3.567882     -7.214663      3.413793
  H      -2.512897     -7.495710      5.255224
  H      -1.616890     -6.530970      4.079124
  H      -4.479878     -7.606479      3.885150
  H      -3.107810     -8.023620      2.817792
  H      -7.347364     -5.926038      2.357056
  H      -6.518159     -6.860176      3.607488
  H      -5.373324     -5.563702      1.086458
  H      -5.385694     -7.300518      1.487244
  H      -2.131514     -3.960967      0.666903
  H      -3.860031     -4.184989      0.352955
  H      -1.952547     -5.802062      2.110278
  H      -2.891147     -6.407595      0.718365
  C      -4.261761     -1.055266      2.196073
  C      -3.076226     -1.996025      1.986115
  C      -1.838135     -1.504405      2.785303
  C      -0.654333     -2.410598      2.599250
  C      -0.528419     -3.543079      3.411916
  C       0.499186     -4.468063      3.209692
  C       1.422137     -4.274065      2.168419
  S       2.686049     -5.497346      1.882967
  C       4.182028     -4.632855      2.335611
  C       5.400121     -5.228976      1.965430
  C       6.621647     -4.643971      2.342193
  C       6.644121     -3.454746      3.074540
  C       5.429114     -2.862065      3.433831
  C       4.200347     -3.445522      3.075331
  C       1.314634     -3.139695      1.348215
  C       0.290874     -2.215518      1.572855
  C      -8.366487     -4.978634      4.731826
  C      -7.259482     -4.053430      4.222745
  C      -7.791251     -2.950426      3.258247
  C      -8.198254     -3.444565      1.901052
  C      -7.269036     -3.498986      0.854405
  C      -7.607543     -4.043682     -0.383574
  C      -8.903782     -4.519806     -0.609896
  S      -9.329270     -5.124977     -2.224033
  C     -10.035166     -6.721439     -1.890204
  C     -10.908918     -7.253047     -2.856362
  C     -11.445854     -8.529851     -2.687724
  C     -11.136434     -9.279354     -1.549142
  C     -10.272231     -8.743600     -0.583721
  C      -9.713782     -7.476790     -0.752616
  C      -9.857052     -4.432421      0.413458
  C      -9.499212     -3.911668      1.652307
  C      -4.428066     -5.228410      7.221725
  C      -3.048974     -5.398658      6.569185
  C      -2.095194     -4.301980      7.070858
  C      -0.617532     -4.491744      6.826324
  C       0.004275     -5.748638      6.894691
  C       1.379317     -5.890633      6.736043
  C       2.184663     -4.762575      6.531720
  S       3.930889     -4.892185      6.253257
  C       4.479034     -5.972651      7.552173
  C       3.910304     -5.984413      8.833001
  C       4.438908     -6.812423      9.821492
  C       5.547164     -7.617856      9.555096
  C       6.119760     -7.595872      8.282942
  C       5.584397     -6.786689      7.280351
  C       1.583403     -3.501755      6.462373
  C       0.201671     -3.378953      6.597789
  H      -4.595318     -1.067017      3.240650
  H      -3.976050     -0.025331      1.936658
  H      -5.106585     -1.344335      1.553782
  H      -2.799779     -1.939339      0.916581
  H      -2.119741     -1.455960      3.850014
  H      -1.601373     -0.482676      2.450078
  H      -1.246829     -3.679706      4.222375
  H       0.606169     -5.326520      3.872710
  H       5.386884     -6.151783      1.382499
  H       7.561865     -5.117772      2.050743
  H       7.601634     -2.995514      3.362434
  H       5.432013     -1.940308      4.015931
  H       3.259715     -2.987012      3.383949
  H       2.039097     -2.985778      0.540420
  H       0.215120     -1.334923      0.928678
  H      -9.126697     -4.386879      5.260816
  H      -7.957498     -5.715925      5.436904
  H      -8.871268     -5.520642      3.920410
  H      -6.872047     -3.505244      5.095042
  H      -6.987551     -2.206752      3.150496
  H      -8.641469     -2.452145      3.750307
  H      -6.254468     -3.138267      1.028762
  H      -6.865309     -4.104064     -1.178376
  H     -11.171703     -6.659855     -3.734718
  H     -12.124062     -8.933277     -3.446230
  H     -11.568240    -10.271772     -1.412969
  H     -10.021505     -9.320776      0.309723
  H      -9.032143     -7.069528     -0.000302
  H     -10.875376     -4.778447      0.234552
  H     -10.248528     -3.853230      2.443198
  H      -5.109957     -6.015141      6.871617
  H      -4.863670     -4.252989      6.960467
  H      -4.351189     -5.288862      8.319134
  H      -2.654314     -6.371170      6.912928
  H      -2.245023     -4.228156      8.163790
  H      -2.421579     -3.334781      6.660407
  H      -0.593403     -6.643968      7.070917
  H       1.834418     -6.879810      6.778494
  H       3.055673     -5.347196      9.050339
  H       3.986499     -6.817869     10.814123
  H       5.959713     -8.259487     10.334339
  H       6.980799     -8.224399      8.061651
  H       6.016424     -6.787078      6.279333
  H       2.201070     -2.617586      6.296767
  H      -0.253683     -2.389139      6.530018
  N      -4.410237     -2.848283      4.941339
  N      -4.446645     -1.869360      5.725248
  H      -5.360088     -1.381044      5.692259
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.664679392098
  N      -3.413106     -3.361452      2.320070
  C      -3.098865     -4.267056      1.208550
  C      -2.949114     -5.697542      1.693565
  N      -4.022090     -6.029298      2.652180
  C      -5.337533     -6.234215      2.008085
  C      -6.455253     -5.920971      2.991710
  N      -6.166454     -4.673320      3.702405
  Mo     -4.265280     -4.174727      3.940801
  N      -3.245975     -5.353478      5.204913
  C      -2.711447     -6.598346      4.641752
  C      -3.642973     -7.134210      3.561481
  H      -2.612963     -7.372037      5.425780
  H      -1.693642     -6.450048      4.225891
  H      -4.564716     -7.501309      4.035045
  H      -3.185386     -7.967115      2.993113
  H      -7.394164     -5.849346      2.417047
  H      -6.587451     -6.759717      3.704897
  H      -5.403015     -5.534924      1.161695
  H      -5.425797     -7.263150      1.611843
  H      -2.141999     -3.977209      0.738861
  H      -3.869664     -4.194751      0.412674
  H      -1.997641     -5.779516      2.237674
  H      -2.929085     -6.414730      0.852980
  C      -4.246582     -1.001051      2.160680
  C      -3.077374     -1.968927      1.985311
  C      -1.839158     -1.467812      2.776964
  C      -0.667236     -2.389015      2.632602
  C      -0.552183     -3.488628      3.493556
  C       0.472731     -4.413476      3.354538
  C       1.407723     -4.254175      2.328183
  S       2.685133     -5.466733      2.150059
  C       4.173238     -4.556284      2.441802
  C       5.367404     -5.188131      2.061819
  C       6.571598     -4.548048      2.286520
  C       6.603018     -3.268802      2.879502
  C       5.415628     -2.644276      3.256658
  C       4.204249     -3.281639      3.051528
  C       1.307533     -3.162333      1.447614
  C       0.284632     -2.235965      1.609875
  C      -8.436949     -4.850522      4.743940
  C      -7.320950     -3.939660      4.233448
  C      -7.837855     -2.870303      3.227146
  C      -8.208024     -3.410119      1.876448
  C      -7.251704     -3.486284      0.853688
  C      -7.552789     -4.073828     -0.377061
  C      -8.834683     -4.580351     -0.618656
  S      -9.202132     -5.249469     -2.225859
  C      -9.801254     -6.894640     -1.893483
  C     -10.674023     -7.467937     -2.832524
  C     -11.122727     -8.789321     -2.676342
  C     -10.723471     -9.543235     -1.579433
  C      -9.859773     -8.966175     -0.642031
  C      -9.390982     -7.652304     -0.796984
  C      -9.815160     -4.475246      0.380046
  C      -9.496903     -3.904700      1.611054
  C      -4.489577     -4.996650      7.328521
  C      -3.120705     -5.223856      6.670930
  C      -2.127080     -4.142694      7.143219
  C      -0.654751     -4.399695      6.885187
  C      -0.096808     -5.693593      6.927853
  C       1.269186     -5.910371      6.722625
  C       2.136051     -4.820493      6.513984
  S       3.870070     -5.052506      6.152070
  C       4.410821     -6.235607      7.362686
  C       3.905871     -6.276617      8.672956
  C       4.427214     -7.195208      9.584985
  C       5.464499     -8.065541      9.212512
  C       5.974315     -8.015487      7.910923
  C       5.446523     -7.113868      6.984549
  C       1.600260     -3.519607      6.486473
  C       0.222258     -3.323732      6.651284
  H      -4.585387     -0.971956      3.208387
  H      -3.942792      0.019401      1.868109
  H      -5.093476     -1.300050      1.525018
  H      -2.791468     -1.950775      0.915041
  H      -2.127961     -1.384513      3.836718
  H      -1.586103     -0.459762      2.415185
  H      -1.273246     -3.592526      4.301491
  H       0.575409     -5.239488      4.065919
  H       5.346837     -6.179881      1.581654
  H       7.493446     -5.047149      1.983070
  H       7.544948     -2.765727      3.041863
  H       5.426727     -1.649578      3.729883
  H       3.281509     -2.790951      3.365767
  H       2.042681     -3.036542      0.652798
  H       0.219759     -1.381932      0.927538
  H      -9.208924     -4.245107      5.241360
  H      -8.040236     -5.568075      5.477341
  H      -8.924460     -5.414715      3.936500
  H      -6.951581     -3.367125      5.095706
  H      -7.036781     -2.127155      3.114649
  H      -8.703685     -2.364071      3.686616
  H      -6.246201     -3.106653      1.041770
  H      -6.790314     -4.151238     -1.154176
  H     -11.003863     -6.873974     -3.682240
  H     -11.800340     -9.224105     -3.414850
  H     -11.083879    -10.573220     -1.454269
  H      -9.537608     -9.546411      0.216565
  H      -8.707226     -7.215628     -0.068443
  H     -10.823160     -4.844071      0.188046
  H     -10.267078     -3.831746      2.382610
  H      -5.199953     -5.772334      7.002096
  H      -4.894889     -4.016619      7.050255
  H      -4.405904     -5.033527      8.424590
  H      -2.753891     -6.199047      7.038874
  H      -2.268654     -4.042749      8.236363
  H      -2.418872     -3.169363      6.716146
  H      -0.742456     -6.562487      7.100878
  H       1.668604     -6.929593      6.725599
  H       3.105762     -5.590540      8.972881
  H       4.025221     -7.223081     10.601104
  H       5.870188     -8.779162      9.932267
  H       6.779918     -8.695481      7.606295
  H       5.828398     -7.091488      5.959650
  H       2.264220     -2.664702      6.312818
  H      -0.184609     -2.307333      6.594553
  N      -4.473998     -2.713185      4.949619
  N      -4.521382     -1.711479      5.703926
  H      -5.426117     -1.211641      5.632342
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.666778905325
  N      -3.396061     -3.395321      2.286483
  C      -3.079131     -4.282927      1.159877
  C      -2.914887     -5.719163      1.625301
  N      -3.982015     -6.072547      2.585930
  C      -5.299745     -6.281656      1.944829
  C      -6.418160     -5.987503      2.934461
  N      -6.132815     -4.746849      3.661889
  Mo     -4.234466     -4.235521      3.896490
  N      -3.194410     -5.420840      5.140331
  C      -2.653351     -6.654882      4.562546
  C      -3.588624     -7.184026      3.481591
  H      -2.547128     -7.435574      5.336165
  H      -1.638795     -6.496174      4.145631
  H      -4.504515     -7.562484      3.956682
  H      -3.129110     -8.006931      2.902752
  H      -7.357236     -5.912862      2.362197
  H      -6.546599     -6.836727      3.634940
  H      -5.374038     -5.574109      1.107730
  H      -5.381597     -7.306072      1.536783
  H      -2.128421     -3.978478      0.687887
  H      -3.855417     -4.207479      0.369550
  H      -1.960039     -5.799852      2.162543
  H      -2.893391     -6.424888      0.775016
  C      -4.264988     -1.047057      2.160866
  C      -3.080404     -1.992664      1.971547
  C      -1.850202     -1.490593      2.773247
  C      -0.662617     -2.391437      2.602638
  C      -0.524500     -3.510962      3.432685
  C       0.509445     -4.425666      3.253174
  C       1.433387     -4.229938      2.225196
  S       2.724069     -5.426358      1.991055
  C       4.197263     -4.519157      2.415437
  C       5.429932     -5.125078      2.094150
  C       6.628828     -4.493858      2.435472
  C       6.615524     -3.249633      3.085994
  C       5.387186     -2.648771      3.399900
  C       4.180600     -3.277565      3.076676
  C       1.314052     -3.111299      1.384001
  C       0.279192     -2.200401      1.580460
  C      -8.408868     -4.925902      4.704575
  C      -7.287038     -4.016225      4.201548
  C      -7.793766     -2.928967      3.205478
  C      -8.171638     -3.450595      1.850071
  C      -7.210882     -3.547406      0.830724
  C      -7.517608     -4.129707     -0.401177
  C      -8.812663     -4.602030     -0.648770
  S      -9.193908     -5.273336     -2.249836
  C      -9.938213     -6.835627     -1.869554
  C     -10.836370     -7.353904     -2.810294
  C     -11.413332     -8.598230     -2.598539
  C     -11.116576     -9.330747     -1.444608
  C     -10.225179     -8.811593     -0.507329
  C      -9.629494     -7.575322     -0.716553
  C      -9.797787     -4.468926      0.344166
  C      -9.471768     -3.911029      1.577818
  C      -4.433612     -5.103467      7.266168
  C      -3.063907     -5.306986      6.605463
  C      -2.087208     -4.217089      7.081532
  C      -0.611841     -4.450307      6.837359
  C      -0.030751     -5.730690      6.879848
  C       1.340355     -5.917296      6.702819
  C       2.185202     -4.811486      6.514636
  S       3.926122     -5.003721      6.200401
  C       4.454239     -6.145146      7.455753
  C       3.907721     -6.170598      8.748098
  C       4.418269     -7.054535      9.698970
  C       5.485670     -7.904707      9.383110
  C       6.036162     -7.870311      8.099114
  C       5.519387     -7.003964      7.134020
  C       1.625894     -3.525418      6.482169
  C       0.245865     -3.358530      6.626303
  H      -4.599640     -1.039960      3.205957
  H      -3.979905     -0.020329      1.881988
  H      -5.108433     -1.349157      1.523650
  H      -2.796828     -1.950922      0.903072
  H      -2.138929     -1.439284      3.834252
  H      -1.614954     -0.468732      2.435600
  H      -1.234507     -3.641372      4.246986
  H       0.626641     -5.270908      3.933827
  H       5.444771     -6.090669      1.573539
  H       7.581340     -4.974751      2.181132
  H       7.555067     -2.754160      3.343973
  H       5.361953     -1.682117      3.916925
  H       3.227103     -2.807663      3.344075
  H       2.041180     -2.955576      0.588755
  H       0.196863     -1.328928      0.924365
  H      -9.176625     -4.320893      5.207897
  H      -8.017159     -5.653178      5.431276
  H      -8.900180     -5.479277      3.892604
  H      -6.913535     -3.454719      5.070232
  H      -6.982235     -2.194181      3.099967
  H      -8.653078     -2.415979      3.669016
  H      -6.195405     -3.194617      1.024450
  H      -6.749582     -4.227790     -1.173948
  H     -11.089716     -6.774161     -3.700955
  H     -12.112946     -8.988948     -3.335378
  H     -11.579321    -10.297817     -1.275145
  H      -9.983665     -9.376289      0.397381
  H      -8.928625     -7.180704      0.015611
  H     -10.814762     -4.812412      0.147160
  H     -10.244868     -3.820266      2.346127
  H      -5.134784     -5.879823      6.928083
  H      -4.849081     -4.121869      7.002865
  H      -4.348561     -5.157903      8.361625
  H      -2.682971     -6.279663      6.965253
  H      -2.235135     -4.113694      8.173017
  H      -2.391016     -3.250636      6.647921
  H      -0.659169     -6.610905      7.039359
  H       1.761254     -6.925349      6.714539
  H       3.083890     -5.500153      9.003756
  H       3.983620     -7.070379     10.700997
  H       5.883183     -8.591081     10.132990
  H       6.865128     -8.534566      7.838623
  H       5.933364     -6.994675      6.123057
  H       2.274040     -2.657971      6.330556
  H      -0.178098     -2.351459      6.575275
  N      -4.451825     -2.790515      4.927265
  N      -4.506993     -1.800405      5.694753
  H      -5.403518     -1.288008      5.602345
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.663723893305
  N      -3.418920     -3.418647      2.338517
  C      -3.120833     -4.282620      1.189135
  C      -2.964342     -5.731419      1.620443
  N      -4.024894     -6.100353      2.584235
  C      -5.350266     -6.284062      1.952488
  C      -6.456763     -5.999725      2.956684
  N      -6.152475     -4.778583      3.705500
  Mo     -4.248791     -4.292547      3.932621
  N      -3.208648     -5.507332      5.140957
  C      -2.681806     -6.731333      4.535509
  C      -3.632511     -7.230042      3.454315
  H      -2.574743     -7.526064      5.290619
  H      -1.670173     -6.572345      4.113402
  H      -4.546918     -7.609825      3.930794
  H      -3.186092     -8.043983      2.855909
  H      -7.398529     -5.903504      2.396298
  H      -6.589182     -6.862269      3.639026
  H      -5.425218     -5.560006      1.132391
  H      -5.445998     -7.298276      1.524814
  H      -2.172028     -3.975414      0.714833
  H      -3.904535     -4.182570      0.407789
  H      -2.004420     -5.832531      2.144288
  H      -2.958095     -6.416482      0.753363
  C      -4.255730     -1.053169      2.296699
  C      -3.088633     -2.010933      2.062512
  C      -1.840137     -1.553049      2.863580
  C      -0.670621     -2.469066      2.641108
  C      -0.539149     -3.610226      3.433135
  C       0.472981     -4.549256      3.190415
  C       1.377626     -4.353798      2.132874
  S       2.621891     -5.587327      1.784825
  C       4.131067     -4.775059      2.243910
  C       5.321587     -5.345665      1.795634
  C       6.553923     -4.800726      2.157881
  C       6.614271     -3.679360      2.958808
  C       5.426971     -3.113085      3.400700
  C       4.186749     -3.655311      3.051918
  C       1.266591     -3.205801      1.339116
  C       0.255918     -2.272739      1.600066
  C      -8.419302     -4.959882      4.769539
  C      -7.293071     -4.048106      4.274620
  C      -7.804122     -2.926287      3.315779
  C      -8.203099     -3.397042      1.946689
  C      -7.264384     -3.438485      0.907330
  C      -7.594606     -3.961270     -0.341791
  C      -8.891162     -4.430848     -0.586539
  S      -9.304069     -5.006127     -2.215662
  C      -9.909108     -6.662522     -1.936479
  C     -10.768427     -7.212461     -2.907565
  C     -11.216544     -8.541586     -2.795245
  C     -10.832762     -9.325767     -1.706415
  C      -9.983973     -8.770473     -0.735185
  C      -9.513356     -7.450661     -0.849137
  C      -9.853705     -4.356982      0.429445
  C      -9.504938     -3.855604      1.678858
  C      -4.425337     -5.225758      7.292503
  C      -3.060353     -5.405444      6.609686
  C      -2.096925     -4.292640      7.074278
  C      -0.623776     -4.464500      6.811652
  C       0.019532     -5.707339      6.846963
  C       1.390338     -5.820054      6.675315
  C       2.167376     -4.678333      6.487566
  S       3.908396     -4.767607      6.207336
  C       4.466162     -5.835504      7.510799
  C       3.876452     -5.871825      8.780585
  C       4.409855     -6.687045      9.776253
  C       5.543183     -7.454523      9.528407
  C       6.136369     -7.407951      8.267130
  C       5.596673     -6.612227      7.256431
  C       1.544271     -3.433383      6.446910
  C       0.169238     -3.337867      6.599703
  H      -4.576175     -1.070995      3.341761
  H      -3.957869     -0.027902      2.047342
  H      -5.112304     -1.320223      1.665406
  H      -2.817762     -1.941266      0.993466
  H      -2.112421     -1.528396      3.931276
  H      -1.594770     -0.526428      2.554326
  H      -1.239545     -3.747907      4.259147
  H       0.580911     -5.418551      3.833464
  H       5.279811     -6.213892      1.162801
  H       7.471340     -5.253561      1.802372
  H       7.581108     -3.251508      3.238254
  H       5.459633     -2.246557      4.037039
  H       3.270195     -3.220831      3.424393
  H       1.975926     -3.049924      0.518251
  H       0.176068     -1.384036      0.972900
  H      -9.172888     -4.360620      5.297615
  H      -8.029061     -5.709686      5.471738
  H      -8.927486     -5.486602      3.951142
  H      -6.902575     -3.512878      5.154462
  H      -6.990427     -2.188224      3.226169
  H      -8.653811     -2.426003      3.805416
  H      -6.249255     -3.083815      1.095691
  H      -6.846108     -4.012263     -1.131892
  H     -11.086771     -6.594057     -3.748637
  H     -11.882023     -8.960149     -3.559175
  H     -11.193978    -10.360599     -1.614706
  H      -9.674196     -9.374430      0.118325
  H      -8.840401     -7.029652     -0.095212
  H     -10.872979     -4.695327      0.235516
  H     -10.261972     -3.805119      2.463233
  H      -5.121648     -6.008716      6.958059
  H      -4.859672     -4.247495      7.042411
  H      -4.323121     -5.287255      8.390155
  H      -2.661663     -6.373470      6.961289
  H      -2.230274     -4.188870      8.170863
  H      -2.435031     -3.338296      6.643080
  H      -0.555266     -6.612584      7.011227
  H       1.864216     -6.796870      6.695793
  H       3.001727     -5.264718      8.983711
  H       3.940510     -6.711732     10.759921
  H       5.959505     -8.086188     10.313117
  H       7.016891     -8.006182      8.059896
  H       6.045733     -6.593965      6.264009
  H       2.140869     -2.538857      6.296333
  H      -0.302457     -2.357492      6.563120
  N      -4.437445     -2.873286      4.999174
  N      -4.478015     -1.900008      5.787622
  H      -5.366381     -1.373919      5.701716
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.667614427671
  N      -3.412040     -3.398330      2.311916
  C      -3.097783     -4.285513      1.184177
  C      -2.935218     -5.722449      1.648724
  N      -4.002258     -6.073750      2.611313
  C      -5.320340     -6.283497      1.970499
  C      -6.438603     -5.987867      2.959984
  N      -6.149797     -4.748985      3.689459
  Mo     -4.250642     -4.238046      3.922144
  N      -3.209447     -5.422574      5.163905
  C      -2.671615     -6.658189      4.586957
  C      -3.610033     -7.185259      3.507931
  H      -2.567092     -7.438524      5.360937
  H      -1.657187     -6.502810      4.169430
  H      -4.526161     -7.559889      3.985366
  H      -3.154279     -8.010120      2.929388
  H      -7.376798     -5.909099      2.387350
  H      -6.570741     -6.837891      3.658678
  H      -5.394903     -5.576630      1.133168
  H      -5.401652     -7.308186      1.563357
  H      -2.147614     -3.981827      0.710807
  H      -3.875364     -4.208837      0.395239
  H      -1.979056     -5.806437      2.183565
  H      -2.918017     -6.427457      0.797456
  C      -4.266561     -1.042261      2.195177
  C      -3.090179     -1.996354      1.998771
  C      -1.852023     -1.504775      2.795495
  C      -0.671797     -2.412101      2.608867
  C      -0.525355     -3.529472      3.440571
  C       0.502970     -4.449548      3.243118
  C       1.408297     -4.264996      2.189318
  S       2.685338     -5.472799      1.920194
  C       4.170649     -4.593383      2.344971
  C       5.385183     -5.191969      1.975295
  C       6.594164     -4.584111      2.312151
  C       6.608982     -3.370728      3.007226
  C       5.398908     -2.777613      3.370293
  C       4.182199     -3.383045      3.050450
  C       1.278299     -3.149196      1.345941
  C       0.252572     -2.230404      1.564493
  C      -8.428201     -4.924353      4.728274
  C      -7.302650     -4.016068      4.229764
  C      -7.807822     -2.920195      3.241183
  C      -8.189314     -3.427741      1.881363
  C      -7.236920     -3.500184      0.854645
  C      -7.550237     -4.061177     -0.383869
  C      -8.843482     -4.536993     -0.630773
  S      -9.235530     -5.173433     -2.242294
  C      -9.890392     -6.789151     -1.896540
  C     -10.758601     -7.346894     -2.847869
  C     -11.259403     -8.636526     -2.667052
  C     -10.917457     -9.374243     -1.532375
  C     -10.057192     -8.813743     -0.583566
  C      -9.536162     -7.532544     -0.763221
  C      -9.819979     -4.430263      0.370768
  C      -9.487712     -3.892367      1.610400
  C      -4.435707     -5.098221      7.297647
  C      -3.070383     -5.302168      6.628437
  C      -2.093795     -4.205536      7.089464
  C      -0.619781     -4.432450      6.842090
  C      -0.030734     -5.707804      6.872932
  C       1.340422     -5.882703      6.697798
  C       2.175736     -4.770607      6.520069
  S       3.917242     -4.943973      6.216699
  C       4.448193     -6.091599      7.464553
  C       3.873257     -6.160150      8.741073
  C       4.387397     -7.045436      9.688145
  C       5.486733     -7.852813      9.385117
  C       6.065663     -7.774272      8.117783
  C       5.545263     -6.907190      7.155841
  C       1.607629     -3.490646      6.495138
  C       0.228979     -3.334753      6.640777
  H      -4.593679     -1.031298      3.242385
  H      -3.975752     -0.018085      1.913298
  H      -5.116958     -1.339089      1.565097
  H      -2.811049     -1.954513      0.929120
  H      -2.132351     -1.457028      3.859486
  H      -1.613252     -0.482893      2.461446
  H      -1.224809     -3.658084      4.266070
  H       0.626072     -5.295183      3.922195
  H       5.378502     -6.133010      1.420893
  H       7.531766     -5.058717      2.018887
  H       7.556469     -2.893334      3.262262
  H       5.395822     -1.836354      3.923264
  H       3.244481     -2.921328      3.357689
  H       1.989060     -3.003256      0.528198
  H       0.160811     -1.362284      0.904285
  H      -9.193818     -4.318723      5.233873
  H      -8.040500     -5.656517      5.451618
  H      -8.921382     -5.472162      3.913546
  H      -6.927742     -3.460104      5.101985
  H      -6.996126     -2.184150      3.142108
  H      -8.665518     -2.410819      3.709959
  H      -6.223913     -3.141544      1.045994
  H      -6.790360     -4.137836     -1.163287
  H     -11.046954     -6.763258     -3.723468
  H     -11.934869     -9.059348     -3.412818
  H     -11.320979    -10.376991     -1.386785
  H      -9.780652     -9.381637      0.306122
  H      -8.858298     -7.105544     -0.023084
  H     -10.836089     -4.775285      0.174440
  H     -10.255134     -3.818814      2.384158
  H      -5.139523     -5.873400      6.963823
  H      -4.851848     -4.115615      7.038533
  H      -4.343006     -5.154740      8.392797
  H      -2.685289     -6.271882      6.992058
  H      -2.236876     -4.087844      8.180710
  H      -2.402410     -3.246087      6.644504
  H      -0.651729     -6.592487      7.025740
  H       1.768909     -6.886142      6.705064
  H       3.024575     -5.522895      8.987202
  H       3.930239     -7.095337     10.677327
  H       5.887259     -8.539936     10.132137
  H       6.919945     -8.404021      7.867609
  H       5.981897     -6.863076      6.158094
  H       2.248763     -2.618394      6.353060
  H      -0.201341     -2.331082      6.601555
  N      -4.469168     -2.793538      4.953524
  N      -4.529798     -1.805037      5.722520
  H      -5.410822     -1.272099      5.598582
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.667468630401
  N      -3.427255     -3.397641      2.311882
  C      -3.123258     -4.279017      1.178819
  C      -2.974006     -5.721036      1.630694
  N      -4.038655     -6.068358      2.596021
  C      -5.360109     -6.260328      1.959784
  C      -6.470402     -5.963517      2.956366
  N      -6.165135     -4.739746      3.696716
  Mo     -4.262207     -4.243536      3.920383
  N      -3.229630     -5.447466      5.147214
  C      -2.707638     -6.680834      4.557849
  C      -3.655736     -7.188799      3.480799
  H      -2.607145     -7.466775      5.324513
  H      -1.692894     -6.531692      4.136847
  H      -4.574159     -7.556194      3.959564
  H      -3.212011     -8.013508      2.893116
  H      -7.409671     -5.865673      2.389036
  H      -6.611221     -6.819511      3.646013
  H      -5.431597     -5.545759      1.129385
  H      -5.451622     -7.280443      1.544781
  H      -2.171210     -3.979371      0.705914
  H      -3.903097     -4.188667      0.392297
  H      -2.016092     -5.821013      2.159174
  H      -2.971178     -6.418886      0.773862
  C      -4.261015     -1.033538      2.218857
  C      -3.093499     -1.997073      2.012711
  C      -1.854984     -1.526819      2.817168
  C      -0.678444     -2.436216      2.616404
  C      -0.532556     -3.562514      3.429752
  C       0.492407     -4.484753      3.221158
  C       1.401467     -4.286100      2.180828
  S       2.686690     -5.483398      1.907111
  C       4.159254     -4.598393      2.367752
  C       5.390193     -5.203965      2.049212
  C       6.587716     -4.589886      2.414904
  C       6.575278     -3.363744      3.089679
  C       5.348705     -2.763462      3.402651
  C       4.142865     -3.374653      3.052881
  C       1.275148     -3.158139      1.358519
  C       0.248022     -2.242957      1.582554
  C      -8.444278     -4.896078      4.732993
  C      -7.308178     -3.997034      4.240790
  C      -7.799944     -2.895136      3.253604
  C      -8.176832     -3.401775      1.892177
  C      -7.212776     -3.493761      0.876703
  C      -7.518207     -4.060625     -0.361497
  C      -8.814686     -4.524480     -0.619349
  S      -9.194535     -5.175078     -2.229623
  C      -9.841086     -6.793733     -1.878283
  C     -10.710390     -7.356045     -2.826570
  C     -11.206380     -8.647546     -2.642280
  C     -10.857276     -9.384013     -1.507828
  C      -9.994979     -8.819872     -0.562690
  C      -9.479807     -7.535637     -0.744799
  C      -9.802465     -4.398216      0.370696
  C      -9.478168     -3.854548      1.610779
  C      -4.437403     -5.122994      7.295916
  C      -3.078816     -5.332209      6.609841
  C      -2.089893     -4.244904      7.069268
  C      -0.619841     -4.473788      6.804589
  C      -0.041007     -5.753851      6.793690
  C       1.325186     -5.934893      6.597294
  C       2.168079     -4.825766      6.445483
  S       3.904249     -5.009405      6.114033
  C       4.455543     -6.088178      7.410405
  C       3.952271     -6.031778      8.722974
  C       4.481609     -6.868633      9.703642
  C       5.524903     -7.753538      9.396667
  C       6.032981     -7.800790      8.091013
  C       5.497625     -6.981740      7.096142
  C       1.610502     -3.539925      6.463302
  C       0.235045     -3.376815      6.625901
  H      -4.588370     -1.030064      3.262949
  H      -3.962956     -0.011094      1.950279
  H      -5.112783     -1.314627      1.587982
  H      -2.811874     -1.947716      0.945016
  H      -2.136377     -1.494344      3.880553
  H      -1.612098     -0.501362      2.501414
  H      -1.227462     -3.694495      4.255569
  H       0.614764     -5.337051      3.889438
  H       5.404941     -6.154730      1.510974
  H       7.538489     -5.069898      2.161060
  H       7.513882     -2.881768      3.367409
  H       5.323847     -1.811703      3.938678
  H       3.190202     -2.906192      3.319695
  H       1.990882     -2.999172      0.554693
  H       0.160470     -1.365317      0.940373
  H      -9.204092     -4.285569      5.240165
  H      -8.065997     -5.635584      5.453372
  H      -8.941938     -5.434628      3.915084
  H      -6.928385     -3.447694      5.115542
  H      -6.980989     -2.166587      3.158580
  H      -8.655490     -2.378616      3.718379
  H      -6.196671     -3.147709      1.077774
  H      -6.749046     -4.153358     -1.131899
  H     -11.003910     -6.774457     -3.702426
  H     -11.883106     -9.073475     -3.385674
  H     -11.256400    -10.389049     -1.360062
  H      -9.712279     -9.386813      0.326200
  H      -8.800511     -7.106126     -0.007639
  H     -10.820513     -4.733964      0.165560
  H     -10.253613     -3.767212      2.376061
  H      -5.151363     -5.890471      6.963305
  H      -4.850539     -4.135036      7.050608
  H      -4.332487     -5.189054      8.390659
  H      -2.696275     -6.305451      6.964687
  H      -2.220137     -4.134702      8.159275
  H      -2.398086     -3.283812      6.636767
  H      -0.667390     -6.637498      6.925621
  H       1.743622     -6.941116      6.564970
  H       3.147678     -5.334245      8.972045
  H       4.080648     -6.820149     10.721811
  H       5.936874     -8.402887     10.169605
  H       6.843499     -8.491803      7.836436
  H       5.879197     -7.036444      6.067198
  H       2.257328     -2.669164      6.338511
  H      -0.187763     -2.369230      6.618151
  N      -4.462973     -2.808083      4.964801
  N      -4.520996     -1.823898      5.739916
  H      -5.373181     -1.252331      5.572637
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.668250961759
  N      -3.433637     -3.397228      2.311817
  C      -3.123500     -4.289715      1.187451
  C      -2.969883     -5.726330      1.656116
  N      -4.037493     -6.065155      2.622587
  C      -5.356034     -6.272176      1.982782
  C      -6.472274     -5.969212      2.971894
  N      -6.173195     -4.736420      3.705057
  Mo     -4.272151     -4.226582      3.927443
  N      -3.230842     -5.408934      5.168994
  C      -2.707229     -6.652122      4.596138
  C      -3.653696     -7.175397      3.523466
  H      -2.608349     -7.429005      5.374061
  H      -1.692239     -6.509012      4.174651
  H      -4.572305     -7.537132      4.006406
  H      -3.208807     -8.007928      2.947268
  H      -7.408693     -5.879092      2.397788
  H      -6.614609     -6.819946      3.667751
  H      -5.428283     -5.567487      1.143447
  H      -5.439671     -7.297876      1.579190
  H      -2.172222     -3.991851      0.712632
  H      -3.901873     -4.211606      0.398966
  H      -2.013074     -5.817827      2.188316
  H      -2.962756     -6.433747      0.807042
  C      -4.271544     -1.033257      2.195077
  C      -3.103425     -1.997620      1.998069
  C      -1.864238     -1.518304      2.798625
  C      -0.684318     -2.423344      2.600238
  C      -0.524278     -3.540441      3.426863
  C       0.504996     -4.456667      3.218994
  C       1.402228     -4.263548      2.165734
  S       2.694636     -5.452327      1.893677
  C       4.161175     -4.563290      2.366167
  C       5.393437     -5.159901      2.044506
  C       6.587153     -4.541474      2.416798
  C       6.569898     -3.320891      3.102179
  C       5.342072     -2.729482      3.417179
  C       4.139588     -3.343737      3.058770
  C       1.259768     -3.146990      1.328468
  C       0.229538     -2.236077      1.552248
  C      -8.458498     -4.892612      4.729049
  C      -7.322084     -3.993243      4.238917
  C      -7.812510     -2.895738      3.245932
  C      -8.182408     -3.406781      1.884362
  C      -7.215534     -3.494588      0.871344
  C      -7.513963     -4.066370     -0.366642
  C      -8.805876     -4.539696     -0.626433
  S      -9.176255     -5.204998     -2.232426
  C      -9.808772     -6.824005     -1.866299
  C     -10.664906     -7.405138     -2.813808
  C     -11.150096     -8.697189     -2.616604
  C     -10.802786     -9.415963     -1.470507
  C      -9.953757     -8.832980     -0.526076
  C      -9.449988     -7.547381     -0.720215
  C      -9.796948     -4.417269      0.360459
  C      -9.480129     -3.867259      1.599879
  C      -4.423810     -5.043853      7.322015
  C      -3.071016     -5.270340      6.631131
  C      -2.074632     -4.175851      7.061629
  C      -0.604404     -4.425284      6.805151
  C      -0.039162     -5.712172      6.793502
  C       1.328047     -5.907452      6.605614
  C       2.184587     -4.806355      6.461161
  S       3.922410     -5.007036      6.144903
  C       4.440638     -6.157244      7.395590
  C       3.858597     -6.222712      8.670108
  C       4.362021     -7.112471      9.618806
  C       5.457142     -7.928592      9.319382
  C       6.043415     -7.853370      8.053904
  C       5.534487     -6.981229      7.090389
  C       1.641004     -3.514253      6.483160
  C       0.265393     -3.336736      6.637182
  H      -4.592622     -1.013378      3.243996
  H      -3.975158     -0.013172      1.906646
  H      -5.128161     -1.326808      1.572832
  H      -2.822916     -1.957531      0.928852
  H      -2.144429     -1.484335      3.862776
  H      -1.624607     -0.492340      2.479214
  H      -1.210876     -3.671837      4.261095
  H       0.637940     -5.301816      3.895188
  H       5.412579     -6.107553      1.499504
  H       7.538976     -5.014780      2.160830
  H       7.506074     -2.836211      3.386442
  H       5.313094     -1.781521      3.960309
  H       3.186240     -2.880472      3.324237
  H       1.965701     -2.993147      0.513347
  H       0.129011     -1.366661      0.898180
  H      -9.223096     -4.280715      5.228428
  H      -8.082737     -5.627525      5.455740
  H      -8.949957     -5.436988      3.910949
  H      -6.948760     -3.439796      5.113506
  H      -6.995319     -2.165241      3.152652
  H      -8.671482     -2.380536      3.706183
  H      -6.202393     -3.141502      1.074154
  H      -6.742464     -4.157297     -1.134902
  H     -10.956709     -6.837825     -3.699592
  H     -11.816778     -9.138024     -3.359627
  H     -11.193192    -10.422117     -1.313313
  H      -9.672593     -9.385929      0.372077
  H      -8.781231     -7.102655      0.017006
  H     -10.811564     -4.761500      0.153484
  H     -10.258215     -3.783100      2.362819
  H      -5.146321     -5.809099      7.001152
  H      -4.828873     -4.055032      7.070137
  H      -4.313068     -5.101029      8.416342
  H      -2.690377     -6.238938      7.001865
  H      -2.206746     -4.030183      8.151699
  H      -2.374085     -3.221812      6.597966
  H      -0.676283     -6.589962      6.919311
  H       1.736741     -6.919102      6.575760
  H       3.012835     -5.579172      8.914133
  H       3.899290     -7.159541     10.606515
  H       5.848605     -8.619718     10.067518
  H       6.894781     -8.489777      7.805836
  H       5.977233     -6.940097      6.093755
  H       2.299304     -2.649455      6.372943
  H      -0.145782     -2.323461      6.634055
  N      -4.488284     -2.778197      4.951803
  N      -4.559846     -1.787762      5.717982
  H      -5.374912     -1.181975      5.489057
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.668518147802
  N      -3.429075     -3.404143      2.289091
  C      -3.107847     -4.304645      1.174422
  C      -2.945997     -5.735504      1.656922
  N      -4.011128     -6.067345      2.629513
  C      -5.328870     -6.290210      1.991622
  C      -6.446948     -5.982821      2.977759
  N      -6.150962     -4.742432      3.704532
  Mo     -4.250241     -4.220442      3.921604
  N      -3.215209     -5.397028      5.175880
  C      -2.679571     -6.637423      4.610633
  C      -3.620485     -7.171162      3.537935
  H      -2.577102     -7.411038      5.392063
  H      -1.665675     -6.488602      4.192613
  H      -4.537528     -7.534930      4.021127
  H      -3.170148     -8.003863      2.967476
  H      -7.382802     -5.898960      2.401200
  H      -6.588032     -6.829227      3.679002
  H      -5.406388     -5.594535      1.145421
  H      -5.404173     -7.320762      1.598527
  H      -2.157737     -4.004411      0.699703
  H      -3.883571     -4.240483      0.383010
  H      -1.987270     -5.819382      2.187084
  H      -2.940231     -6.451347      0.814494
  C      -4.268888     -1.039914      2.151369
  C      -3.101225     -2.005998      1.963624
  C      -1.862504     -1.519280      2.762018
  C      -0.681403     -2.422937      2.569217
  C      -0.506578     -3.527416      3.414571
  C       0.532131     -4.433065      3.216370
  C       1.418433     -4.249440      2.146432
  S       2.724604     -5.424953      1.888525
  C       4.179370     -4.526514      2.372092
  C       5.416019     -5.111367      2.055972
  C       6.601728     -4.483989      2.432171
  C       6.571824     -3.266667      3.116511
  C       5.339900     -2.687888      3.428014
  C       4.145590     -3.311155      3.065769
  C       1.253871     -3.153441      1.281728
  C       0.218845     -2.247428      1.502088
  C      -8.439468     -4.895503      4.724898
  C      -7.303253     -3.997891      4.230598
  C      -7.797348     -2.901546      3.236827
  C      -8.180988     -3.411147      1.879410
  C      -7.229565     -3.488861      0.854001
  C      -7.543188     -4.054020     -0.381436
  C      -8.834615     -4.530952     -0.625909
  S      -9.223509     -5.195478     -2.225503
  C      -9.836329     -6.818501     -1.846087
  C     -10.682772     -7.418448     -2.790541
  C     -11.153061     -8.713925     -2.581817
  C     -10.800635     -9.417176     -1.426829
  C      -9.961536     -8.815094     -0.485219
  C      -9.472098     -7.526240     -0.691232
  C      -9.811210     -4.417184      0.372794
  C      -9.479989     -3.872108      1.608886
  C      -4.434263     -5.042285      7.303467
  C      -3.075220     -5.263290      6.634220
  C      -2.094304     -4.168422      7.073415
  C      -0.621292     -4.415161      6.838898
  C      -0.053195     -5.698919      6.820626
  C       1.316253     -5.888254      6.646204
  C       2.169787     -4.784586      6.516968
  S       3.908649     -4.975189      6.212482
  C       4.417312     -6.175950      7.419639
  C       3.834252     -6.285931      8.690247
  C       4.330085     -7.217035      9.603192
  C       5.418059     -8.031134      9.272294
  C       6.005596     -7.911551      8.011272
  C       5.505287     -6.996917      7.083485
  C       1.622904     -3.496612      6.545382
  C       0.247070     -3.324306      6.690546
  H      -4.588097     -1.012185      3.201304
  H      -3.971909     -0.021593      1.853983
  H      -5.127437     -1.337721      1.533015
  H      -2.819419     -1.973794      0.893921
  H      -2.142155     -1.479407      3.826855
  H      -1.622768     -0.494586      2.435535
  H      -1.189807     -3.661918      4.252287
  H       0.676906     -5.266451      3.906990
  H       5.445137     -6.056578      1.512431
  H       7.556872     -4.947795      2.179295
  H       7.501537     -2.774774      3.403370
  H       5.301201     -1.743139      3.971263
  H       3.190364     -2.858104      3.328853
  H       1.947270     -3.010706      0.447571
  H       0.100950     -1.392437      0.826865
  H      -9.202696     -4.281204      5.223822
  H      -8.063762     -5.629009      5.452556
  H      -8.932716     -5.441690      3.909318
  H      -6.932209     -3.440817      5.103574
  H      -6.980068     -2.173078      3.136432
  H      -8.650363     -2.383604      3.703276
  H      -6.216968     -3.131565      1.044194
  H      -6.784984     -4.137464     -1.159924
  H     -10.978216     -6.863336     -3.683264
  H     -11.812492     -9.169717     -3.322343
  H     -11.179951    -10.425499     -1.260138
  H      -9.676813     -9.355572      0.420148
  H      -8.811232     -7.065907      0.044361
  H     -10.826053     -4.763811      0.177190
  H     -10.247501     -3.793182      2.380617
  H      -5.147241     -5.808148      6.973533
  H      -4.836669     -4.053705      7.047317
  H      -4.338757     -5.102863      8.395869
  H      -2.694276     -6.230208      7.009056
  H      -2.239119     -4.016125      8.158037
  H      -2.393234     -3.220017      6.597677
  H      -0.688955     -6.578540      6.932021
  H       1.728498     -6.897756      6.613678
  H       2.993478     -5.644879      8.959264
  H       3.866368     -7.298694     10.587751
  H       5.803144     -8.755120      9.992516
  H       6.851972     -8.545749      7.738605
  H       5.950314     -6.920052      6.090629
  H       2.279084     -2.630593      6.448441
  H      -0.166815     -2.313614      6.692326
  N      -4.484752     -2.761648      4.931015
  N      -4.576965     -1.767894      5.689764
  H      -5.348197     -1.137899      5.406117
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.668999995329
  N      -3.456478     -3.390106      2.293614
  C      -3.137235     -4.294308      1.182033
  C      -2.980224     -5.724487      1.668615
  N      -4.044024     -6.048238      2.645261
  C      -5.364520     -6.266827      2.012390
  C      -6.477446     -5.952727      3.002115
  N      -6.172477     -4.714857      3.727670
  Mo     -4.269412     -4.198866      3.933822
  N      -3.236844     -5.376622      5.187283
  C      -2.710171     -6.620857      4.622841
  C      -3.657824     -7.151666      3.555208
  H      -2.608868     -7.392856      5.405616
  H      -1.696535     -6.478592      4.200214
  H      -4.575766     -7.508177      4.042305
  H      -3.214680     -7.988645      2.985144
  H      -7.413907     -5.862206      2.428017
  H      -6.622971     -6.798390      3.703319
  H      -5.441676     -5.572884      1.164894
  H      -5.445287     -7.297937      1.622228
  H      -2.186354     -3.998003      0.706189
  H      -3.913240     -4.230392      0.390466
  H      -2.020174     -5.812545      2.195830
  H      -2.981640     -6.442278      0.827726
  C      -4.289527     -1.022581      2.152632
  C      -3.125532     -1.993192      1.967503
  C      -1.887270     -1.513620      2.769708
  C      -0.705225     -2.415225      2.567848
  C      -0.520188     -3.520995      3.407899
  C       0.519702     -4.424940      3.195297
  C       1.396867     -4.237310      2.117783
  S       2.707710     -5.406472      1.840652
  C       4.154566     -4.513734      2.361715
  C       5.395758     -5.097488      2.065058
  C       6.575519     -4.474828      2.472947
  C       6.535456     -3.263896      3.170305
  C       5.299029     -2.686179      3.461516
  C       4.110407     -3.304292      3.067006
  C       1.222271     -3.138370      1.260979
  C       0.186087     -2.235217      1.494413
  C      -8.464831     -4.846943      4.742591
  C      -7.321342     -3.960052      4.245751
  C      -7.805303     -2.870891      3.239687
  C      -8.176014     -3.392736      1.882530
  C      -7.208219     -3.490115      0.871664
  C      -7.505572     -4.070123     -0.362301
  C      -8.797359     -4.542606     -0.620582
  S      -9.166393     -5.228011     -2.218137
  C      -9.741199     -6.864001     -1.829826
  C     -10.575229     -7.488834     -2.769968
  C     -11.016246     -8.794189     -2.553808
  C     -10.646755     -9.483128     -1.395807
  C      -9.819750     -8.856641     -0.459042
  C      -9.359157     -7.557775     -0.672717
  C      -9.790086     -4.409196      0.362555
  C      -9.474736     -3.850105      1.598112
  C      -4.428939     -4.984251      7.334260
  C      -3.079822     -5.228102      6.645851
  C      -2.077154     -4.137061      7.058313
  C      -0.608221     -4.407259      6.812028
  C      -0.060794     -5.700585      6.775535
  C       1.305736     -5.910657      6.593125
  C       2.177752     -4.819179      6.475166
  S       3.914339     -5.034152      6.164114
  C       4.409780     -6.244337      7.367140
  C       3.806913     -6.372944      8.626443
  C       4.294140     -7.310307      9.537297
  C       5.393167     -8.112130      9.216046
  C       6.000572     -7.973649      7.966606
  C       5.508867     -7.052968      7.040513
  C       1.651447     -3.521922      6.520928
  C       0.278131     -3.328348      6.672644
  H      -4.608979     -0.992153      3.200653
  H      -3.989051     -0.006385      1.855231
  H      -5.148429     -1.316486      1.535200
  H      -2.841688     -1.961856      0.898667
  H      -2.167332     -1.482907      3.834597
  H      -1.647330     -0.486076      2.452723
  H      -1.195757     -3.661062      4.251521
  H       0.671194     -5.260924      3.879734
  H       5.433527     -6.038642      1.512569
  H       7.534367     -4.938018      2.235414
  H       7.460656     -2.776211      3.482672
  H       5.251842     -1.746191      4.014089
  H       3.151321     -2.851428      3.313560
  H       1.908491     -2.991743      0.421702
  H       0.059753     -1.379077      0.824036
  H      -9.226422     -4.224109      5.233792
  H      -8.096317     -5.577014      5.477649
  H      -8.958540     -5.396770      3.929594
  H      -6.950325     -3.398366      5.115434
  H      -6.984258     -2.146263      3.139935
  H      -8.661165     -2.346169      3.694738
  H      -6.195042     -3.137911      1.073283
  H      -6.734219     -4.169208     -1.129089
  H     -10.884510     -6.945049     -3.664647
  H     -11.666714     -9.269072     -3.290531
  H     -11.003719    -10.498778     -1.222762
  H      -9.521757     -9.385592      0.448489
  H      -8.707511     -7.078554      0.059058
  H     -10.805042     -4.752110      0.155355
  H     -10.254759     -3.756334      2.357642
  H      -5.158698     -5.743678      7.019741
  H      -4.823125     -3.992150      7.077976
  H      -4.317654     -5.038215      8.427644
  H      -2.704885     -6.194749      7.026638
  H      -2.210493     -3.961767      8.142779
  H      -2.366495     -3.192083      6.569552
  H      -0.710303     -6.571397      6.880472
  H       1.701351     -6.927112      6.547046
  H       2.957600     -5.741722      8.888668
  H       3.814873     -7.406262     10.512919
  H       5.771476     -8.840883      9.934644
  H       6.855892     -8.597379      7.701334
  H       5.969743     -6.961433      6.056404
  H       2.322183     -2.665134      6.434724
  H      -0.119221     -2.310171      6.689446
  N      -4.497684     -2.736866      4.939439
  N      -4.598248     -1.742716      5.697323
  H      -5.311554     -1.073746      5.360426
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.669221678348
  N      -3.449525     -3.403046      2.265897
  C      -3.132569     -4.308452      1.154501
  C      -2.985828     -5.740224      1.640922
  N      -4.050995     -6.056756      2.619121
  C      -5.375133     -6.264350      1.988768
  C      -6.483153     -5.944820      2.982884
  N      -6.167308     -4.712395      3.711653
  Mo     -4.260875     -4.208808      3.910026
  N      -3.238656     -5.395624      5.160600
  C      -2.718751     -6.641488      4.593304
  C      -3.672088     -7.163967      3.526925
  H      -2.620727     -7.415281      5.373639
  H      -1.703838     -6.504761      4.169058
  H      -4.592016     -7.514405      4.014990
  H      -3.235811     -8.003627      2.955125
  H      -7.420669     -5.845578      2.412842
  H      -6.633024     -6.792023      3.681276
  H      -5.449092     -5.568690      1.142746
  H      -5.464794     -7.293971      1.597404
  H      -2.178735     -4.017879      0.680603
  H      -3.906886     -4.239498      0.360748
  H      -2.025706     -5.836087      2.166770
  H      -2.994053     -6.456928      0.799201
  C      -4.268870     -1.030454      2.118787
  C      -3.109264     -2.007645      1.944044
  C      -1.878331     -1.538836      2.760772
  C      -0.694050     -2.438429      2.559131
  C      -0.507134     -3.549686      3.386338
  C       0.536692     -4.448989      3.171087
  C       1.421747     -4.244368      2.114693
  S       2.749144     -5.395758      1.844348
  C       4.175310     -4.489668      2.398901
  C       5.430106     -5.073095      2.149321
  C       6.593483     -4.437671      2.582517
  C       6.524243     -3.215159      3.260939
  C       5.274400     -2.637262      3.504362
  C       4.101667     -3.267323      3.082770
  C       1.249356     -3.135712      1.276459
  C       0.204230     -2.242942      1.504433
  C      -8.448509     -4.848810      4.749484
  C      -7.309976     -3.958835      4.245453
  C      -7.806168     -2.862771      3.254066
  C      -8.200890     -3.378064      1.902184
  C      -7.252152     -3.470026      0.876100
  C      -7.570979     -4.042524     -0.353959
  C      -8.865366     -4.514885     -0.592359
  S      -9.264032     -5.193191     -2.183992
  C      -9.795657     -6.845877     -1.795858
  C     -10.617032     -7.491927     -2.733486
  C     -11.023548     -8.810240     -2.517713
  C     -10.631903     -9.491887     -1.363019
  C      -9.817660     -8.844488     -0.429022
  C      -9.391496     -7.532098     -0.642232
  C      -9.839536     -4.386981      0.406859
  C      -9.502968     -3.834225      1.638080
  C      -4.416824     -4.982452      7.316285
  C      -3.072886     -5.239544      6.619144
  C      -2.059778     -4.150370      7.016682
  C      -0.593371     -4.426584      6.763831
  C      -0.052541     -5.721162      6.710969
  C       1.313015     -5.935443      6.530735
  C       2.191285     -4.847832      6.433737
  S       3.928615     -5.065854      6.136703
  C       4.413001     -6.257591      7.361634
  C       3.782094     -6.389242      8.606559
  C       4.262757     -7.310489      9.536532
  C       5.383051     -8.092822      9.249010
  C       6.018138     -7.951052      8.013857
  C       5.532804     -7.047151      7.068287
  C       1.671439     -3.549013      6.493136
  C       0.298722     -3.350880      6.640105
  H      -4.595011     -0.995587      3.163012
  H      -3.961714     -0.017051      1.822281
  H      -5.124576     -1.319884      1.497230
  H      -2.815407     -1.976332      0.879124
  H      -2.168382     -1.520084      3.821667
  H      -1.635077     -0.507986      2.459757
  H      -1.180938     -3.698369      4.226093
  H       0.688172     -5.290588      3.845120
  H       5.491296     -6.024203      1.613143
  H       7.563339     -4.901041      2.381963
  H       7.436740     -2.718332      3.594379
  H       5.203738     -1.686859      4.039793
  H       3.130792     -2.812097      3.289289
  H       1.944716     -2.972723      0.458544
  H       0.080252     -1.379177      0.850144
  H      -9.202771     -4.228519      5.253659
  H      -8.073096     -5.584222      5.474889
  H      -8.952619     -5.392997      3.939315
  H      -6.929719     -3.403022      5.115936
  H      -6.986074     -2.139047      3.144280
  H      -8.651637     -2.338156      3.725927
  H      -6.236698     -3.118987      1.062643
  H      -6.814564     -4.135713     -1.132680
  H     -10.943472     -6.954684     -3.625815
  H     -11.664247     -9.301710     -3.252590
  H     -10.961720    -10.518179     -1.190419
  H      -9.502371     -9.367288      0.475653
  H      -8.749086     -7.037249      0.086853
  H     -10.856771     -4.729063      0.215038
  H     -10.268812     -3.744578      2.410046
  H      -5.155518     -5.737459      7.009091
  H      -4.805939     -3.987938      7.059795
  H      -4.298088     -5.033669      8.410145
  H      -2.701417     -6.205975      7.003893
  H      -2.183864     -3.961298      8.099412
  H      -2.347954     -3.210127      6.521161
  H      -0.705524     -6.589759      6.804100
  H       1.703179     -6.952367      6.473199
  H       2.916408     -5.773315      8.843418
  H       3.761519     -7.408527     10.500828
  H       5.756318     -8.808659      9.982511
  H       6.890153     -8.558692      7.774574
  H       6.015424     -6.953574      6.095034
  H       2.347135     -2.694585      6.424129
  H      -0.093460     -2.331395      6.669596
  N      -4.478955     -2.748868      4.919652
  N      -4.589394     -1.758640      5.681444
  H      -5.235805     -1.047373      5.298301
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.669714946992
  N      -3.466103     -3.401389      2.262499
  C      -3.150136     -4.311868      1.156015
  C      -3.000679     -5.740041      1.651282
  N      -4.062996     -6.050233      2.633475
  C      -5.389323     -6.258761      2.008678
  C      -6.493423     -5.933141      3.005128
  N      -6.174306     -4.697820      3.727364
  Mo     -4.267401     -4.196167      3.916314
  N      -3.246257     -5.378536      5.170565
  C      -2.726545     -6.625903      4.607478
  C      -3.682737     -7.153363      3.545726
  H      -2.626745     -7.396718      5.391396
  H      -1.712356     -6.490639      4.180724
  H      -4.601635     -7.501358      4.037711
  H      -3.248322     -7.996175      2.976686
  H      -7.432764     -5.835208      2.437347
  H      -6.642464     -6.777330      3.707635
  H      -5.465019     -5.567217      1.159150
  H      -5.482146     -7.290319      1.622854
  H      -2.197416     -4.022939      0.678579
  H      -3.925938     -4.248775      0.363158
  H      -2.039055     -5.832776      2.174942
  H      -3.011383     -6.461805      0.813713
  C      -4.287968     -1.029950      2.107633
  C      -3.128491     -2.007475      1.933816
  C      -1.894198     -1.538140      2.746129
  C      -0.711097     -2.438438      2.539418
  C      -0.512442     -3.543139      3.375929
  C       0.536156     -4.436369      3.158902
  C       1.409381     -4.236663      2.086403
  S       2.745282     -5.377787      1.813335
  C       4.157202     -4.473327      2.407654
  C       5.418097     -5.047674      2.174523
  C       6.571029     -4.414065      2.639035
  C       6.485487     -3.202770      3.333409
  C       5.229791     -2.633907      3.560252
  C       4.067052     -3.261624      3.105940
  C       1.221173     -3.138560      1.235207
  C       0.174259     -2.249017      1.467861
  C      -8.457165     -4.822686      4.764005
  C      -7.315122     -3.938930      4.256284
  C      -7.805966     -2.847431      3.256894
  C      -8.193591     -3.368279      1.904138
  C      -7.235618     -3.469648      0.885546
  C      -7.545874     -4.048338     -0.344893
  C      -8.841500     -4.516550     -0.591681
  S      -9.231907     -5.205378     -2.182314
  C      -9.732199     -6.865515     -1.784649
  C     -10.542977     -7.531859     -2.716941
  C     -10.927674     -8.853748     -2.490066
  C     -10.524277     -9.519625     -1.330101
  C      -9.720356     -8.852319     -0.401870
  C      -9.316493     -7.535569     -0.625672
  C      -9.824403     -4.379155      0.399550
  C      -9.496066     -3.821257      1.631734
  C      -4.419720     -4.946769      7.325068
  C      -3.078373     -5.214525      6.628312
  C      -2.058358     -4.128494      7.014639
  C      -0.594847     -4.416760      6.758608
  C      -0.066366     -5.715755      6.689068
  C       1.296255     -5.940906      6.502107
  C       2.184661     -4.860853      6.416738
  S       3.919236     -5.092363      6.110847
  C       4.401071     -6.298644      7.322275
  C       3.794202     -6.417330      8.581620
  C       4.273106     -7.353051      9.498017
  C       5.367837     -8.163581      9.182412
  C       5.979504     -8.035047      7.932593
  C       5.496034     -7.116332      7.000629
  C       1.676819     -3.557413      6.489972
  C       0.306555     -3.347933      6.642653
  H      -4.607056     -0.986130      3.156464
  H      -3.981618     -0.017947      1.799737
  H      -5.150192     -1.325543      1.493492
  H      -2.837742     -1.980958      0.866866
  H      -2.180156     -1.518848      3.809239
  H      -1.650427     -0.507565      2.443738
  H      -1.180914     -3.694160      4.222070
  H       0.699034     -5.271420      3.841875
  H       5.492388     -5.990391      1.627036
  H       7.545402     -4.870092      2.450616
  H       7.389969     -2.707809      3.692319
  H       5.146181     -1.692813      4.108177
  H       3.091553     -2.813801      3.300446
  H       1.906337     -2.981264      0.402946
  H       0.037697     -1.392546      0.803766
  H      -9.210500     -4.197299      5.263823
  H      -8.084542     -5.554884      5.494408
  H      -8.962144     -5.370472      3.956399
  H      -6.934142     -3.379071      5.123705
  H      -6.983682     -2.125157      3.147686
  H      -8.653377     -2.319419      3.722563
  H      -6.219515     -3.121991      1.079140
  H      -6.781964     -4.149367     -1.117362
  H     -10.878982     -7.007164     -3.613090
  H     -11.560684     -9.361020     -3.220339
  H     -10.837253    -10.548859     -1.148901
  H      -9.396317     -9.362382      0.507018
  H      -8.682819     -7.024501      0.099605
  H     -10.841981     -4.718720      0.200782
  H     -10.268710     -3.724721      2.397419
  H      -5.162813     -5.697756      7.019894
  H      -4.803073     -3.950486      7.066841
  H      -4.300842     -4.996116      8.418556
  H      -2.711454     -6.180749      7.017781
  H      -2.177893     -3.926830      8.095509
  H      -2.342068     -3.191503      6.510672
  H      -0.726682     -6.579586      6.772937
  H       1.676225     -6.960754      6.430393
  H       2.948365     -5.780092      8.840845
  H       3.790352     -7.440616     10.473586
  H       5.739427     -8.890995      9.905232
  H       6.831821     -8.664720      7.670814
  H       5.960950     -7.033126      6.015854
  H       2.359949     -2.708622      6.425660
  H      -0.076536     -2.325202      6.681601
  N      -4.484905     -2.729895      4.916987
  N      -4.604455     -1.739422      5.676963
  H      -5.179558     -0.989698      5.249101
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.670088183081
  N      -3.474448     -3.380261      2.234212
  C      -3.161833     -4.295264      1.131312
  C      -3.012360     -5.720872      1.633363
  N      -4.067565     -6.022890      2.624556
  C      -5.399831     -6.228871      2.011731
  C      -6.493817     -5.895358      3.016164
  N      -6.166185     -4.656209      3.729281
  Mo     -4.256332     -4.164463      3.903214
  N      -3.247700     -5.354335      5.159602
  C      -2.724859     -6.598133      4.594655
  C      -3.683720     -7.125770      3.535680
  H      -2.621404     -7.370010      5.377074
  H      -1.712539     -6.459617      4.166631
  H      -4.600581     -7.474347      4.030566
  H      -3.250997     -7.968203      2.965533
  H      -7.437718     -5.798451      2.456119
  H      -6.638684     -6.735827      3.724019
  H      -5.479858     -5.540456      1.160230
  H      -5.500172     -7.261675      1.631069
  H      -2.210042     -4.009785      0.650092
  H      -3.939292     -4.235564      0.340073
  H      -2.047500     -5.813523      2.150104
  H      -3.031507     -6.446838      0.800041
  C      -4.294999     -1.009244      2.065198
  C      -3.135050     -1.987758      1.902408
  C      -1.905221     -1.518626      2.720931
  C      -0.719915     -2.416529      2.514349
  C      -0.511854     -3.518524      3.353144
  C       0.545040     -4.402369      3.135150
  C       1.413142     -4.200325      2.055714
  S       2.762175     -5.327605      1.783711
  C       4.154995     -4.427701      2.428618
  C       5.422844     -4.996224      2.224821
  C       6.561577     -4.365421      2.726072
  C       6.454943     -3.162766      3.429190
  C       5.192658     -2.600223      3.627912
  C       4.043972     -3.225269      3.136471
  C       1.210509     -3.109725      1.196698
  C       0.158334     -2.226291      1.433792
  C      -8.441285     -4.767330      4.785791
  C      -7.302486     -3.891498      4.258322
  C      -7.800564     -2.813905      3.247836
  C      -8.195286     -3.352621      1.904089
  C      -7.239623     -3.472508      0.883569
  C      -7.554479     -4.067946     -0.338612
  C      -8.852121     -4.536277     -0.574585
  S      -9.249306     -5.252978     -2.152077
  C      -9.694848     -6.921878     -1.729495
  C     -10.486404     -7.626807     -2.650748
  C     -10.827915     -8.956846     -2.405588
  C     -10.399953     -9.593453     -1.238464
  C      -9.615507     -8.887618     -0.320990
  C      -9.255070     -7.561611     -0.562861
  C      -9.832379     -4.381587      0.418081
  C      -9.499985     -3.805555      1.641823
  C      -4.435105     -4.922377      7.300561
  C      -3.091697     -5.198284      6.615850
  C      -2.068621     -4.124293      7.008778
  C      -0.606529     -4.426519      6.758916
  C      -0.090776     -5.730450      6.680125
  C       1.270612     -5.968182      6.493782
  C       2.169978     -4.896337      6.415216
  S       3.902830     -5.141562      6.105463
  C       4.372736     -6.378553      7.290297
  C       3.757250     -6.527848      8.541826
  C       4.228342     -7.487994      9.437374
  C       5.323233     -8.293293      9.108712
  C       5.943173     -8.134694      7.866687
  C       5.468127     -7.190880      6.955530
  C       1.674468     -3.587906      6.497613
  C       0.306062     -3.365710      6.651752
  H      -4.627486     -0.969634      3.106861
  H      -3.985299      0.001948      1.766550
  H      -5.148130     -1.299265      1.441120
  H      -2.837430     -1.964540      0.837392
  H      -2.194727     -1.502648      3.783588
  H      -1.660048     -0.487013      2.421996
  H      -1.179381     -3.679940      4.199558
  H       0.715031     -5.235153      3.818654
  H       5.513623     -5.932347      1.671625
  H       7.541601     -4.816796      2.559849
  H       7.348211     -2.670139      3.817250
  H       5.092390     -1.666267      4.182447
  H       3.063468     -2.782579      3.309490
  H       1.888947     -2.953521      0.354315
  H       0.009598     -1.374792      0.763770
  H      -9.189644     -4.134770      5.284615
  H      -8.063171     -5.491556      5.521766
  H      -8.953890     -5.324071      3.989204
  H      -6.915514     -3.320520      5.114787
  H      -6.979100     -2.093817      3.123546
  H      -8.645298     -2.279611      3.712410
  H      -6.221566     -3.126410      1.069977
  H      -6.792161     -4.183237     -1.112669
  H     -10.839989     -7.126385     -3.553772
  H     -11.445558     -9.494746     -3.128117
  H     -10.678620    -10.630083     -1.043622
  H      -9.272682     -9.374326      0.593590
  H      -8.635838     -7.020693      0.154038
  H     -10.851060     -4.722547      0.227064
  H     -10.270707     -3.696277      2.408871
  H      -5.179392     -5.666739      6.986383
  H      -4.809777     -3.922377      7.042526
  H      -4.326203     -4.976317      8.393580
  H      -2.734648     -6.168293      7.003708
  H      -2.191240     -3.920258      8.086185
  H      -2.343963     -3.186668      6.501880
  H      -0.759685     -6.588856      6.755085
  H       1.640434     -6.992256      6.414632
  H       2.910712     -5.895355      8.811755
  H       3.738818     -7.599042     10.406968
  H       5.688454     -9.040120      9.815279
  H       6.795888     -8.760080      7.594382
  H       5.940146     -7.083807      5.976784
  H       2.365711     -2.745453      6.437381
  H      -0.067663     -2.339332      6.694434
  N      -4.466162     -2.693925      4.900394
  N      -4.598608     -1.708250      5.662898
  H      -5.096821     -0.926428      5.205772
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.670508584880
  N      -3.479449     -3.392698      2.193115
  C      -3.174271     -4.316524      1.096646
  C      -3.023504     -5.737663      1.611657
  N      -4.070759     -6.028022      2.613420
  C      -5.409957     -6.231720      2.015360
  C      -6.491544     -5.886272      3.028704
  N      -6.155231     -4.640177      3.726273
  Mo     -4.242815     -4.157803      3.880009
  N      -3.241125     -5.347241      5.142906
  C      -2.718315     -6.591947      4.580266
  C      -3.682463     -7.126319      3.528684
  H      -2.608937     -7.360382      5.365971
  H      -1.708732     -6.452743      4.146507
  H      -4.596348     -7.472978      4.030249
  H      -3.252944     -7.971577      2.960257
  H      -7.442214     -5.794180      2.479315
  H      -6.628660     -6.719806      3.746404
  H      -5.494942     -5.549343      1.159475
  H      -5.519746     -7.266993      1.643698
  H      -2.224595     -4.036504      0.607914
  H      -3.955809     -4.262968      0.309215
  H      -2.055132     -5.826966      2.122204
  H      -3.050201     -6.472150      0.786071
  C      -4.307032     -1.027378      2.008321
  C      -3.142362     -2.001758      1.854718
  C      -1.917858     -1.526978      2.677396
  C      -0.727094     -2.419295      2.476575
  C      -0.509373     -3.517399      3.318966
  C       0.557706     -4.389793      3.104805
  C       1.425839     -4.180738      2.026471
  S       2.794249     -5.287130      1.764621
  C       4.156822     -4.383025      2.466529
  C       5.434803     -4.941491      2.304318
  C       6.550072     -4.306761      2.850872
  C       6.409986     -3.109864      3.558657
  C       5.138061     -2.557413      3.715901
  C       4.012417     -3.186481      3.178686
  C       1.212477     -3.095310      1.163400
  C       0.150202     -2.223247      1.396207
  C      -8.416980     -4.745969      4.811902
  C      -7.284711     -3.873281      4.265036
  C      -7.794618     -2.799122      3.255726
  C      -8.206024     -3.339175      1.916948
  C      -7.264325     -3.456138      0.883646
  C      -7.595194     -4.050818     -0.334329
  C      -8.894882     -4.521738     -0.552842
  S      -9.314407     -5.242326     -2.123116
  C      -9.702220     -6.924575     -1.694305
  C     -10.479240     -7.654915     -2.607471
  C     -10.777856     -8.994203     -2.356471
  C     -10.321375     -9.615763     -1.191365
  C      -9.551549     -8.884832     -0.282210
  C      -9.234150     -7.548554     -0.529807
  C      -9.861181     -4.370051      0.452862
  C      -9.513293     -3.793820      1.672093
  C      -4.426646     -4.898178      7.284231
  C      -3.084628     -5.185005      6.600408
  C      -2.054005     -4.113447      6.984648
  C      -0.593969     -4.425747      6.737683
  C      -0.086051     -5.731917      6.661724
  C       1.274421     -5.977842      6.482182
  C       2.180742     -4.912558      6.409095
  S       3.913197     -5.166824      6.109491
  C       4.364990     -6.425276      7.278333
  C       3.752083     -6.577980      8.531181
  C       4.210737     -7.556550      9.413357
  C       5.290413     -8.377721      9.069920
  C       5.907715     -8.216361      7.826190
  C       5.445122     -7.253905      6.928232
  C       1.692924     -3.601688      6.487597
  C       0.325590     -3.371340      6.633426
  H      -4.646342     -0.987280      3.048298
  H      -3.999731     -0.015605      1.709074
  H      -5.156420     -1.321668      1.380544
  H      -2.840525     -1.983142      0.790726
  H      -2.211861     -1.511743      3.738851
  H      -1.673903     -0.494472      2.379208
  H      -1.176636     -3.689068      4.164195
  H       0.734907     -5.219143      3.790457
  H       5.551835     -5.873489      1.748446
  H       7.538269     -4.750205      2.716774
  H       7.284991     -2.614447      3.982592
  H       5.011372     -1.628098      4.273357
  H       3.023790     -2.751625      3.319773
  H       1.891050     -2.934083      0.321829
  H      -0.007275     -1.374919      0.723845
  H      -9.158242     -4.110816      5.317848
  H      -8.029184     -5.466644      5.546322
  H      -8.940666     -5.306618      4.025260
  H      -6.886698     -3.297439      5.113370
  H      -6.975264     -2.078043      3.119931
  H      -8.633734     -2.264115      3.729229
  H      -6.244829     -3.108043      1.057186
  H      -6.844043     -4.163917     -1.118421
  H     -10.854938     -7.167149     -3.509069
  H     -11.384737     -9.551736     -3.072476
  H     -10.566995    -10.659896     -0.991937
  H      -9.187313     -9.359168      0.631217
  H      -8.626643     -6.987587      0.181386
  H     -10.881263     -4.713780      0.275080
  H     -10.273179     -3.687114      2.449613
  H      -5.175429     -5.639894      6.973696
  H      -4.797473     -3.898069      7.021841
  H      -4.317521     -4.947173      8.378161
  H      -2.734277     -6.155835      6.994220
  H      -2.174380     -3.895876      8.061093
  H      -2.324776     -3.178936      6.467317
  H      -0.759335     -6.586151      6.733953
  H       1.637891     -7.003682      6.404675
  H       2.917113     -5.933821      8.813017
  H       3.723131     -7.669696     10.384199
  H       5.645760     -9.139071      9.765989
  H       6.748547     -8.854146      7.541829
  H       5.915227     -7.144941      5.947609
  H       2.389316     -2.763894      6.429792
  H      -0.042065     -2.343205      6.672720
  N      -4.443992     -2.676627      4.865508
  N      -4.586253     -1.692947      5.628567
  H      -5.006487     -0.882242      5.148801
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.670991384768
  N      -3.473758     -3.386293      2.143309
  C      -3.190839     -4.310169      1.041861
  C      -3.044451     -5.732519      1.556122
  N      -4.082635     -6.017723      2.567963
  C      -5.432272     -6.204658      1.987680
  C      -6.496145     -5.850879      3.016368
  N      -6.146160     -4.602254      3.702428
  Mo     -4.229904     -4.143373      3.836990
  N      -3.236393     -5.346914      5.092690
  C      -2.717278     -6.589587      4.521222
  C      -3.690604     -7.119391      3.475961
  H      -2.602869     -7.360850      5.302205
  H      -1.710544     -6.448821      4.080933
  H      -4.600506     -7.466916      3.983945
  H      -3.267401     -7.963547      2.901317
  H      -7.456176     -5.759857      2.483876
  H      -6.622920     -6.680737      3.739914
  H      -5.520420     -5.520132      1.134309
  H      -5.561407     -7.237528      1.615767
  H      -2.244329     -4.037881      0.542217
  H      -3.981396     -4.249720      0.263804
  H      -2.071953     -5.824533      2.058552
  H      -3.080588     -6.468176      0.731991
  C      -4.302521     -1.024351      1.962655
  C      -3.133771     -1.995578      1.810114
  C      -1.912760     -1.523498      2.638853
  C      -0.720754     -2.415567      2.440071
  C      -0.504341     -3.516031      3.277741
  C       0.570662     -4.380245      3.068911
  C       1.447704     -4.159705      2.002931
  S       2.833206     -5.248203      1.756147
  C       4.165538     -4.345993      2.512984
  C       5.449076     -4.904460      2.399962
  C       6.540335     -4.270642      2.990196
  C       6.370982     -3.073874      3.693558
  C       5.094253     -2.520792      3.800635
  C       3.991944     -3.148990      3.218875
  C       1.235349     -3.072192      1.144230
  C       0.164278     -2.209484      1.369998
  C      -8.379635     -4.708626      4.844859
  C      -7.263634     -3.836114      4.265393
  C      -7.799981     -2.768037      3.262202
  C      -8.242261     -3.315214      1.936433
  C      -7.329012     -3.428294      0.878452
  C      -7.690513     -4.026137     -0.328416
  C      -8.991450     -4.507804     -0.508829
  S      -9.451286     -5.240760     -2.061730
  C      -9.728425     -6.942800     -1.625487
  C     -10.469875     -7.722287     -2.527163
  C     -10.685337     -9.075559     -2.268422
  C     -10.180747     -9.663633     -1.106955
  C      -9.446270     -8.884181     -0.210031
  C      -9.211882     -7.532542     -0.465499
  C      -9.929111     -4.362452      0.523036
  C      -9.551830     -3.779438      1.729765
  C      -4.426017     -4.902218      7.231775
  C      -3.082908     -5.196070      6.552184
  C      -2.044246     -4.137250      6.946168
  C      -0.586319     -4.453443      6.700276
  C      -0.083176     -5.760518      6.621732
  C       1.276925     -6.009967      6.451804
  C       2.187925     -4.948219      6.393883
  S       3.920864     -5.206209      6.113106
  C       4.353830     -6.473884      7.278499
  C       3.735087     -6.625347      8.528401
  C       4.181948     -7.610287      9.409396
  C       5.255836     -8.439233      9.067921
  C       5.878773     -8.279525      7.827034
  C       5.427461     -7.310773      6.930123
  C       1.704817     -3.635520      6.474244
  C       0.337799     -3.401889      6.607586
  H      -4.650050     -0.987384      3.004651
  H      -3.995833     -0.010174      1.664843
  H      -5.150835     -1.322346      1.329105
  H      -2.828026     -1.975781      0.747306
  H      -2.211415     -1.512398      3.699025
  H      -1.666051     -0.490600      2.346294
  H      -1.177119     -3.699261      4.115435
  H       0.747879     -5.211342      3.751606
  H       5.588859     -5.837020      1.849447
  H       7.533179     -4.714564      2.895551
  H       7.227509     -2.579901      4.153117
  H       4.944670     -1.590682      4.352352
  H       2.998488     -2.712835      3.319874
  H       1.923009     -2.900763      0.315540
  H       0.008446     -1.357282      0.704659
  H      -9.110354     -4.073069      5.364953
  H      -7.971082     -5.422926      5.574430
  H      -8.920413     -5.276374      4.074936
  H      -6.845911     -3.253920      5.100422
  H      -6.987841     -2.043278      3.103350
  H      -8.630189     -2.234593      3.752391
  H      -6.308255     -3.072739      1.023892
  H      -6.961845     -4.134264     -1.132271
  H     -10.883181     -7.261817     -3.425985
  H     -11.265442     -9.670942     -2.975056
  H     -10.362096    -10.719099     -0.901639
  H      -9.045759     -9.331669      0.700940
  H      -8.632056     -6.933256      0.236959
  H     -10.949981     -4.716411      0.374780
  H     -10.288922     -3.677845      2.528554
  H      -5.178886     -5.635315      6.910284
  H      -4.790343     -3.897461      6.975565
  H      -4.322822     -4.959679      8.326445
  H      -2.744332     -6.173588      6.940191
  H      -2.162887     -3.926701      8.022437
  H      -2.310720     -3.199115      6.437043
  H      -0.758469     -6.613570      6.685161
  H       1.636428     -7.036308      6.373021
  H       2.904905     -5.975191      8.808876
  H       3.689748     -7.721953     10.378019
  H       5.602414     -9.205139      9.763139
  H       6.714800     -8.923319      7.544323
  H       5.901552     -7.203328      5.951626
  H       2.404503     -2.799338      6.428020
  H      -0.025700     -2.372602      6.649234
  N      -4.405740     -2.662841      4.828510
  N      -4.547389     -1.691492      5.606487
  H      -4.889384     -0.844149      5.121394
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.671396776683
  N      -3.470850     -3.381749      2.103045
  C      -3.206121     -4.310152      1.002202
  C      -3.063680     -5.731006      1.522065
  N      -4.095014     -6.006853      2.543880
  C      -5.452254     -6.185587      1.977798
  C      -6.502769     -5.821031      3.016473
  N      -6.142311     -4.567208      3.688534
  Mo     -4.223320     -4.122844      3.805916
  N      -3.234851     -5.330212      5.061911
  C      -2.718794     -6.574968      4.489976
  C      -3.698953     -7.107237      3.451970
  H      -2.599480     -7.344674      5.272360
  H      -1.715032     -6.434700      4.042957
  H      -4.605517     -7.453015      3.967179
  H      -3.280338     -7.953574      2.876614
  H      -7.470262     -5.733480      2.496379
  H      -6.620828     -6.644661      3.748761
  H      -5.544098     -5.503278      1.122581
  H      -5.594309     -7.218741      1.610636
  H      -2.263037     -4.046024      0.491349
  H      -4.004651     -4.248366      0.232660
  H      -2.087596     -5.823887      2.018290
  H      -3.108442     -6.471469      0.702390
  C      -4.302355     -1.023874      1.901278
  C      -3.129237     -1.991885      1.767519
  C      -1.918812     -1.513888      2.605160
  C      -0.721089     -2.399849      2.413709
  C      -0.502091     -3.500580      3.250890
  C       0.581445     -4.355181      3.049647
  C       1.464571     -4.124401      1.991875
  S       2.863752     -5.197838      1.755044
  C       4.172493     -4.305518      2.562053
  C       5.456703     -4.869959      2.490014
  C       6.529470     -4.245154      3.122017
  C       6.341376     -3.051377      3.827161
  C       5.064698     -2.491472      3.892113
  C       3.980226     -3.110229      3.267441
  C       1.249140     -3.037614      1.132675
  C       0.168994     -2.185094      1.350671
  C      -8.351932     -4.670548      4.875726
  C      -7.250045     -3.799753      4.267889
  C      -7.807761     -2.740256      3.267400
  C      -8.271098     -3.298828      1.954396
  C      -7.377956     -3.410960      0.879767
  C      -7.759216     -4.016879     -0.316536
  C      -9.058914     -4.511329     -0.467514
  S      -9.543899     -5.262230     -2.004268
  C      -9.726381     -6.975912     -1.563448
  C     -10.433408     -7.793518     -2.459589
  C     -10.578651     -9.155582     -2.197813
  C     -10.036684     -9.716544     -1.038909
  C      -9.336308     -8.899710     -0.147915
  C      -9.172805     -7.537568     -0.405907
  C      -9.976849     -4.368636      0.581929
  C      -9.580696     -3.774367      1.777111
  C      -4.426255     -4.876842      7.197445
  C      -3.083879     -5.181430      6.522608
  C      -2.038041     -4.128354      6.917538
  C      -0.582317     -4.456280      6.673740
  C      -0.090867     -5.768141      6.594688
  C       1.267670     -6.029953      6.425655
  C       2.189040     -4.976399      6.371493
  S       3.920887     -5.249834      6.095200
  C       4.334751     -6.537373      7.245675
  C       3.707743     -6.699204      8.489922
  C       4.141131     -7.698618      9.361284
  C       5.210025     -8.531971      9.016273
  C       5.841223     -8.362229      7.781352
  C       5.402896     -7.378910      6.893818
  C       1.717325     -3.658787      6.452162
  C       0.351676     -3.412679      6.582702
  H      -4.674096     -0.995652      2.932012
  H      -3.996076     -0.006921      1.615467
  H      -5.132669     -1.322494      1.249297
  H      -2.812174     -1.975969      0.708766
  H      -2.224963     -1.505680      3.662188
  H      -1.674252     -0.479627      2.315313
  H      -1.179426     -3.693177      4.081867
  H       0.761395     -5.186272      3.733151
  H       5.610968     -5.801568      1.940896
  H       7.522691     -4.694688      3.060742
  H       7.183611     -2.565647      4.321507
  H       4.900671     -1.562861      4.443166
  H       2.986183     -2.668096      3.334883
  H       1.941652     -2.859039      0.310127
  H       0.010492     -1.332744      0.685343
  H      -9.074542     -4.033254      5.404875
  H      -7.926325     -5.376886      5.603097
  H      -8.905551     -5.246959      4.121351
  H      -6.817496     -3.209572      5.089713
  H      -7.002060     -2.013423      3.088646
  H      -8.631863     -2.207036      3.767719
  H      -6.357549     -3.046538      1.003564
  H      -7.046665     -4.121782     -1.134501
  H     -10.874627     -7.356282     -3.357289
  H     -11.132235     -9.780520     -2.900833
  H     -10.162484    -10.780283     -0.832270
  H      -8.907197     -9.325551      0.760893
  H      -8.619267     -6.909213      0.292189
  H     -10.996907     -4.733290      0.456016
  H     -10.301649     -3.674280      2.590460
  H      -5.183371     -5.605039      6.873963
  H      -4.782762     -3.870731      6.939351
  H      -4.327479     -4.933715      8.291944
  H      -2.755719     -6.162443      6.912356
  H      -2.156948     -3.914716      7.995191
  H      -2.296828     -3.188061      6.405369
  H      -0.773989     -6.615880      6.655369
  H       1.617492     -7.059833      6.345374
  H       2.881777     -6.045522      8.773103
  H       3.642569     -7.818029     10.325412
  H       5.546453     -9.308971      9.704110
  H       6.673163     -9.009442      7.496228
  H       5.883006     -7.263511      5.919993
  H       2.424701     -2.828718      6.408574
  H      -0.002097     -2.379401      6.624969
  N      -4.384027     -2.638640      4.794990
  N      -4.522261     -1.675551      5.583185
  H      -4.785807     -0.800151      5.093351
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.671775252059
  N      -3.487896     -3.367461      2.066117
  C      -3.266440     -4.294955      0.955608
  C      -3.129721     -5.718579      1.469123
  N      -4.141527     -5.986181      2.512401
  C      -5.512171     -6.150318      1.974967
  C      -6.536126     -5.774119      3.034808
  N      -6.153620     -4.517361      3.689713
  Mo     -4.229328     -4.097536      3.777027
  N      -3.243371     -5.323532      5.019531
  C      -2.738034     -6.566761      4.433850
  C      -3.735428     -7.091966      3.408605
  H      -2.608644     -7.340127      5.210319
  H      -1.741281     -6.424588      3.972388
  H      -4.634797     -7.437349      3.936913
  H      -3.328758     -7.936679      2.822764
  H      -7.515184     -5.685976      2.537856
  H      -6.640292     -6.591354      3.776096
  H      -5.613682     -5.466597      1.122009
  H      -5.674406     -7.181525      1.610209
  H      -2.334045     -4.042370      0.419547
  H      -4.085241     -4.221582      0.208738
  H      -2.145371     -5.821137      1.945405
  H      -3.198746     -6.458222      0.651641
  C      -4.312356     -1.009800      1.860774
  C      -3.138673     -1.979199      1.731477
  C      -1.927987     -1.500932      2.570256
  C      -0.728242     -2.385286      2.380274
  C      -0.510444     -3.488958      3.214201
  C       0.578437     -4.337924      3.016158
  C       1.470472     -4.095977      1.968778
  S       2.879202     -5.159014      1.739876
  C       4.172418     -4.282031      2.584148
  C       5.450543     -4.865638      2.555284
  C       6.510847     -4.252762      3.216996
  C       6.317127     -3.051597      3.908805
  C       5.047542     -2.471240      3.928816
  C       3.974981     -3.078061      3.274459
  C       1.256154     -3.006724      1.112824
  C       0.168809     -2.161969      1.325052
  C      -8.334288     -4.599554      4.929081
  C      -7.244285     -3.739706      4.286454
  C      -7.818103     -2.689800      3.283808
  C      -8.295911     -3.264304      1.982800
  C      -7.414422     -3.380942      0.897095
  C      -7.806381     -4.002669     -0.288686
  C      -9.104369     -4.511365     -0.415575
  S      -9.602917     -5.291044     -1.935407
  C      -9.658926     -7.013115     -1.492120
  C     -10.318018     -7.876410     -2.382341
  C     -10.371142     -9.245225     -2.118635
  C      -9.781484     -9.770312     -0.964625
  C      -9.128394     -8.908746     -0.080258
  C      -9.059093     -7.537434     -0.338618
  C     -10.011148     -4.365361      0.645128
  C      -9.605183     -3.751975      1.828717
  C      -4.435941     -4.889786      7.157511
  C      -3.094155     -5.195051      6.481482
  C      -2.043399     -4.152399      6.889544
  C      -0.589884     -4.485604      6.643665
  C      -0.105284     -5.799754      6.566951
  C       1.252557     -6.068988      6.401246
  C       2.179210     -5.020311      6.344605
  S       3.910229     -5.302511      6.073513
  C       4.309810     -6.595106      7.222681
  C       3.672206     -6.758092      8.460866
  C       4.094698     -7.759731      9.334197
  C       5.163546     -8.594426      8.997582
  C       5.805170     -8.423872      7.769145
  C       5.377155     -7.438066      6.879652
  C       1.713475     -3.700780      6.422153
  C       0.349126     -3.447318      6.552017
  H      -4.699577     -0.990874      2.888441
  H      -4.003574      0.009987      1.584946
  H      -5.135415     -1.307134      1.196190
  H      -2.818106     -1.966145      0.672815
  H      -2.233486     -1.492425      3.628171
  H      -1.683559     -0.467025      2.279141
  H      -1.194059     -3.689709      4.040573
  H       0.756420     -5.172270      3.695249
  H       5.608735     -5.804615      2.019323
  H       7.498858     -4.719000      3.191910
  H       7.149393     -2.576470      4.428352
  H       4.879753     -1.535114      4.466757
  H       2.986367     -2.618570      3.305120
  H       1.955391     -2.819805      0.298571
  H       0.012129     -1.306351      0.663472
  H      -9.043782     -3.954808      5.466501
  H      -7.892803     -5.297134      5.655494
  H      -8.905212     -5.184522      4.194674
  H      -6.791116     -3.140579      5.090138
  H      -7.015554     -1.964156      3.085609
  H      -8.637714     -2.152996      3.788384
  H      -6.394228     -3.006780      1.003809
  H      -7.103248     -4.109278     -1.117419
  H     -10.793840     -7.470165     -3.277908
  H     -10.888082     -9.905487     -2.817835
  H      -9.833819    -10.841228     -0.758016
  H      -8.662885     -9.305682      0.824470
  H      -8.542359     -6.874093      0.355239
  H     -11.029913     -4.742076      0.536844
  H     -10.316351     -3.648293      2.652036
  H      -5.195894     -5.612063      6.827889
  H      -4.788486     -3.880353      6.907180
  H      -4.338598     -4.956564      8.251639
  H      -2.773607     -6.182420      6.861552
  H      -2.161937     -3.951959      7.969626
  H      -2.297230     -3.205319      6.387680
  H      -0.792993     -6.643738      6.629339
  H       1.597153     -7.101202      6.325531
  H       2.846730     -6.102623      8.737023
  H       3.588179     -7.879811     10.293513
  H       5.491956     -9.373178      9.687163
  H       6.636714     -9.072592      7.491194
  H       5.864559     -7.321707      5.910949
  H       2.424427     -2.874773      6.379485
  H       0.001653     -2.412063      6.594889
  N      -4.352888     -2.617326      4.774980
  N      -4.471669     -1.668869      5.584936
  H      -4.662961     -0.769409      5.107189
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.672122697415
  N      -3.497471     -3.344266      2.041000
  C      -3.313364     -4.269245      0.922574
  C      -3.182117     -5.695738      1.429657
  N      -4.182491     -5.957821      2.487293
  C      -5.560758     -6.113350      1.966870
  C      -6.568773     -5.728632      3.038691
  N      -6.171630     -4.469373      3.681240
  Mo     -4.243059     -4.065672      3.753656
  N      -3.260617     -5.302635      4.987611
  C      -2.763753     -6.546478      4.394532
  C      -3.771186     -7.067214      3.377085
  H      -2.627280     -7.321435      5.168277
  H      -1.771964     -6.404400      3.923037
  H      -4.666437     -7.411257      3.913178
  H      -3.371983     -7.911693      2.785679
  H      -7.554597     -5.640097      2.555163
  H      -6.664634     -6.540684      3.786803
  H      -5.668457     -5.429482      1.114539
  H      -5.734373     -7.143565      1.604258
  H      -2.391679     -4.025883      0.364048
  H      -4.149395     -4.185950      0.195833
  H      -2.191823     -5.808638      1.891927
  H      -3.269978     -6.433004      0.611558
  C      -4.315660     -0.985936      1.826030
  C      -3.142020     -1.956871      1.707972
  C      -1.935892     -1.478280      2.551983
  C      -0.733576     -2.359526      2.365055
  C      -0.518878     -3.467302      3.194489
  C       0.572411     -4.314376      2.998015
  C       1.471133     -4.065131      1.956502
  S       2.881424     -5.126282      1.723132
  C       4.166498     -4.274441      2.605749
  C       5.438459     -4.867072      2.588625
  C       6.492470     -4.274272      3.280080
  C       6.299321     -3.084527      3.989159
  C       5.036623     -2.494762      3.996976
  C       3.969902     -3.081387      3.312932
  C       1.260753     -2.970609      1.107155
  C       0.169899     -2.129005      1.317328
  C      -8.332766     -4.531008      4.955471
  C      -7.251103     -3.681440      4.285755
  C      -7.838443     -2.643898      3.278249
  C      -8.331602     -3.239312      1.993633
  C      -7.465537     -3.362457      0.896551
  C      -7.868051     -4.005660     -0.273659
  C      -9.160646     -4.533038     -0.371208
  S      -9.672305     -5.350959     -1.865709
  C      -9.582691     -7.068713     -1.414708
  C     -10.176507     -7.988400     -2.296051
  C     -10.121580     -9.354262     -2.023403
  C      -9.485770     -9.821979     -0.870366
  C      -8.896930     -8.904765      0.004203
  C      -8.936738     -7.535134     -0.262673
  C     -10.052734     -4.382155      0.701031
  C      -9.637288     -3.743240      1.867565
  C      -4.451143     -4.877507      7.133110
  C      -3.111945     -5.185324      6.451057
  C      -2.055404     -4.151213      6.868667
  C      -0.603013     -4.493233      6.621751
  C      -0.128896     -5.811966      6.535716
  C       1.228061     -6.091656      6.372300
  C       2.163951     -5.049084      6.326215
  S       3.893903     -5.343772      6.054191
  C       4.282608     -6.655952      7.185248
  C       3.658048     -6.815290      8.430872
  C       4.071093     -7.832460      9.290683
  C       5.118251     -8.686638      8.933411
  C       5.747521     -8.519737      7.698245
  C       5.328215     -7.518151      6.822100
  C       1.708374     -3.725720      6.410979
  C       0.345054     -3.461151      6.540101
  H      -4.717245     -0.973934      2.848357
  H      -4.004900      0.035797      1.559418
  H      -5.128675     -1.282699      1.148511
  H      -2.814111     -1.946256      0.651969
  H      -2.243317     -1.470023      3.608691
  H      -1.693621     -0.443895      2.261668
  H      -1.208548     -3.671799      4.014992
  H       0.746597     -5.153199      3.671610
  H       5.596076     -5.798225      2.040209
  H       7.474640     -4.748219      3.264191
  H       7.126258     -2.625895      4.532663
  H       4.869553     -1.567573      4.548435
  H       2.986928     -2.614959      3.334917
  H       1.964848     -2.777981      0.297358
  H       0.016541     -1.270071      0.659421
  H      -9.034660     -3.878703      5.494611
  H      -7.880118     -5.218466      5.684642
  H      -8.914245     -5.126015      4.237242
  H      -6.784539     -3.073388      5.074215
  H      -7.038853     -1.922385      3.058805
  H      -8.651939     -2.099908      3.784992
  H      -6.448652     -2.975173      0.980948
  H      -7.177582     -4.114056     -1.112732
  H     -10.687248     -7.628562     -3.190776
  H     -10.589485    -10.058292     -2.714924
  H      -9.454016    -10.890835     -0.656351
  H      -8.396610     -9.255770      0.908154
  H      -8.470417     -6.827935      0.424499
  H     -11.067301     -4.774222      0.615024
  H     -10.336336     -3.634163      2.700306
  H      -5.216287     -5.594850      6.802894
  H      -4.798931     -3.864371      6.890173
  H      -4.350585     -4.951594      8.226944
  H      -2.797232     -6.176551      6.824236
  H      -2.176361     -3.962180      7.951035
  H      -2.301439     -3.197257      6.376271
  H      -0.824979     -6.650714      6.590282
  H       1.564524     -7.127153      6.289704
  H       2.850152     -6.143946      8.722556
  H       3.574972     -7.949736     10.255588
  H       5.439543     -9.477743      9.612613
  H       6.562037     -9.184071      7.404750
  H       5.805495     -7.403934      5.848065
  H       2.426596     -2.904831      6.374281
  H       0.006755     -2.422474      6.591713
  N      -4.343110     -2.587329      4.757307
  N      -4.442710     -1.648947      5.583042
  H      -4.573852     -0.735868      5.112723
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.672371743281
  N      -3.511101     -3.351203      2.040273
  C      -3.373955     -4.271516      0.911719
  C      -3.248361     -5.702347      1.407913
  N      -4.234547     -5.958688      2.482103
  C      -5.619407     -6.109463      1.978272
  C      -6.613160     -5.714686      3.059773
  N      -6.198832     -4.455697      3.692569
  Mo     -4.265321     -4.066084      3.750873
  N      -3.282809     -5.312155      4.974158
  C      -2.796720     -6.556393      4.372839
  C      -3.816838     -7.071961      3.365070
  H      -2.651330     -7.333009      5.143248
  H      -1.810932     -6.414771      3.888421
  H      -4.707270     -7.414055      3.910396
  H      -3.426492     -7.916481      2.767669
  H      -7.603835     -5.622589      2.587005
  H      -6.704202     -6.522156      3.813424
  H      -5.734451     -5.427281      1.125307
  H      -5.800551     -7.139763      1.619620
  H      -2.467870     -4.037853      0.324279
  H      -4.231486     -4.175498      0.211442
  H      -2.251012     -5.830988      1.851312
  H      -3.361512     -6.433661      0.587135
  C      -4.313347     -0.986463      1.820870
  C      -3.146058     -1.966174      1.706324
  C      -1.937426     -1.491896      2.548224
  C      -0.737625     -2.375096      2.357650
  C      -0.526956     -3.484534      3.187569
  C       0.561931     -4.334775      2.991612
  C       1.461364     -4.088390      1.944560
  S       2.867309     -5.153121      1.705903
  C       4.154795     -4.309901      2.593396
  C       5.420971     -4.917496      2.591537
  C       6.476769     -4.328738      3.283655
  C       6.291557     -3.129205      3.978535
  C       5.034545     -2.525243      3.972621
  C       3.965961     -3.107918      3.288388
  C       1.253165     -2.994205      1.092407
  C       0.165392     -2.148015      1.305346
  C      -8.351074     -4.491163      4.984132
  C      -7.265404     -3.653752      4.303958
  C      -7.849588     -2.609788      3.299628
  C      -8.353669     -3.203388      2.017680
  C      -7.491379     -3.331608      0.918129
  C      -7.898499     -3.978243     -0.247750
  C      -9.192204     -4.505727     -0.337378
  S      -9.707074     -5.346041     -1.818164
  C      -9.486199     -7.056005     -1.378484
  C     -10.026002     -8.012635     -2.255361
  C      -9.875870     -9.372399     -1.986308
  C      -9.195092     -9.798249     -0.842930
  C      -8.658731     -8.844675      0.025780
  C      -8.795400     -7.480343     -0.236723
  C     -10.081679     -4.347514      0.735926
  C      -9.662192     -3.702366      1.897288
  C      -4.473057     -4.907510      7.124500
  C      -3.133975     -5.205511      6.437755
  C      -2.081300     -4.170930      6.866565
  C      -0.628379     -4.504563      6.613077
  C      -0.149983     -5.820572      6.521361
  C       1.205820     -6.095166      6.351968
  C       2.136488     -5.049882      6.303041
  S       3.865155     -5.339480      6.021093
  C       4.261836     -6.644879      7.156514
  C       3.639175     -6.799799      8.403903
  C       4.054877     -7.811516      9.268500
  C       5.102842     -8.664950      8.913876
  C       5.729897     -8.502624      7.677113
  C       5.307615     -7.506107      6.796231
  C       1.676991     -3.729807      6.391379
  C       0.314276     -3.469792      6.529426
  H      -4.722010     -0.980910      2.839094
  H      -3.995250      0.034409      1.566029
  H      -5.120619     -1.273431      1.134212
  H      -2.815952     -1.959347      0.651203
  H      -2.239643     -1.479838      3.606361
  H      -1.696301     -0.458484      2.254298
  H      -1.219793     -3.681520      4.007751
  H       0.733848     -5.174129      3.667246
  H       5.572157     -5.856654      2.054350
  H       7.453824     -4.814836      3.279383
  H       7.119238     -2.673923      4.522765
  H       4.873683     -1.590709      4.514286
  H       2.987053     -2.630799      3.300670
  H       1.956904     -2.804295      0.277568
  H       0.015167     -1.289396      0.644476
  H      -9.042951     -3.831143      5.526842
  H      -7.899228     -5.181063      5.711516
  H      -8.942769     -5.082273      4.271112
  H      -6.785329     -3.050027      5.088150
  H      -7.043038     -1.896923      3.075503
  H      -8.654620     -2.056953      3.809393
  H      -6.472744     -2.946739      0.996414
  H      -7.211241     -4.089327     -1.089295
  H     -10.570725     -7.686619     -3.142695
  H     -10.303685    -10.105369     -2.673034
  H      -9.089097    -10.862469     -0.631005
  H      -8.124631     -9.161925      0.922798
  H      -8.370775     -6.744445      0.446676
  H     -11.096785     -4.739975      0.655812
  H     -10.359058     -3.586268      2.730796
  H      -5.236279     -5.627284      6.795962
  H      -4.823291     -3.893908      6.886762
  H      -4.368788     -4.986966      8.217107
  H      -2.814653     -6.197445      6.804004
  H      -2.201739     -4.000028      7.951274
  H      -2.330663     -3.211834      6.389265
  H      -0.843479     -6.659726      6.577275
  H       1.545750     -7.128092      6.265617
  H       2.830896     -6.128320      8.692390
  H       3.560922     -7.925662     10.234824
  H       5.426188     -9.452020      9.596824
  H       6.544659     -9.166834      7.386181
  H       5.782247     -7.394759      5.820485
  H       2.392021     -2.907315      6.348594
  H      -0.027017     -2.433456      6.585465
  N      -4.336921     -2.588242      4.758658
  N      -4.407995     -1.655321      5.595223
  H      -4.483417     -0.732871      5.126525
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.672481452497
  N      -3.516617     -3.355609      2.028221
  C      -3.398554     -4.273621      0.896439
  C      -3.274784     -5.706214      1.388182
  N      -4.253740     -5.958939      2.470025
  C      -5.640538     -6.111995      1.973586
  C      -6.629970     -5.710971      3.057210
  N      -6.208479     -4.452749      3.687707
  Mo     -4.272626     -4.066853      3.739120
  N      -3.294077     -5.316096      4.959155
  C      -2.808409     -6.557922      4.355291
  C      -3.832152     -7.072745      3.350738
  H      -2.657424     -7.335188      5.123757
  H      -1.825369     -6.414055      3.866671
  H      -4.720730     -7.415491      3.898315
  H      -3.443592     -7.916484      2.751739
  H      -7.621788     -5.617107      2.586673
  H      -6.720923     -6.516947      3.812079
  H      -5.759519     -5.434305      1.118069
  H      -5.821673     -7.143902      1.620406
  H      -2.499676     -4.043206      0.297233
  H      -4.264041     -4.173245      0.207004
  H      -2.274342     -5.843686      1.821629
  H      -3.401415     -6.433442      0.565613
  C      -4.314365     -0.988319      1.811454
  C      -3.149297     -1.971186      1.694944
  C      -1.941326     -1.500474      2.539640
  C      -0.739096     -2.379787      2.345554
  C      -0.524112     -3.490853      3.171976
  C       0.566332     -4.337632      2.971692
  C       1.465590     -4.083988      1.929011
  S       2.874067     -5.144318      1.684870
  C       4.159440     -4.303132      2.575988
  C       5.425478     -4.908792      2.572767
  C       6.480632     -4.322895      3.268612
  C       6.294665     -3.128532      3.969484
  C       5.037373     -2.526574      3.964777
  C       3.969953     -3.106043      3.275874
  C       1.254078     -2.987107      1.082300
  C       0.162860     -2.145662      1.296064
  C      -8.355116     -4.484742      4.989189
  C      -7.269150     -3.648385      4.307104
  C      -7.854887     -2.596771      3.312438
  C      -8.374585     -3.182352      2.032859
  C      -7.518696     -3.321592      0.929761
  C      -7.935870     -3.970083     -0.231192
  C      -9.233298     -4.489008     -0.311864
  S      -9.756750     -5.353943     -1.774843
  C      -9.450422     -7.051492     -1.337019
  C      -9.946223     -8.032869     -2.212394
  C      -9.731940     -9.383881     -1.943189
  C      -9.028642     -9.776875     -0.801681
  C      -8.536516     -8.798610      0.066025
  C      -8.740277     -7.442129     -0.195012
  C     -10.117381     -4.315260      0.762642
  C      -9.688323     -3.667228      1.918824
  C      -4.491870     -4.912479      7.101453
  C      -3.151051     -5.211526      6.421666
  C      -2.101120     -4.175978      6.851580
  C      -0.646916     -4.514883      6.606672
  C      -0.169279     -5.831937      6.522957
  C       1.187426     -6.108972      6.361258
  C       2.119661     -5.064490      6.310631
  S       3.849137     -5.354406      6.032568
  C       4.244799     -6.661394      7.166625
  C       3.630476     -6.809972      8.419549
  C       4.045860     -7.824272      9.281322
  C       5.084764     -8.687207      8.917624
  C       5.703404     -8.531369      7.674899
  C       5.282315     -7.531576      6.797348
  C       1.661322     -3.743925      6.392591
  C       0.297894     -3.481879      6.523311
  H      -4.715662     -0.980179      2.834731
  H      -3.992406      0.031300      1.553767
  H      -5.128237     -1.271753      1.128694
  H      -2.817974     -1.964122      0.640053
  H      -2.243547     -1.493625      3.598121
  H      -1.702734     -0.464589      2.250887
  H      -1.214403     -3.689441      3.993653
  H       0.739148     -5.180199      3.641641
  H       5.576967     -5.844978      2.033044
  H       7.457565     -4.808458      3.263996
  H       7.121428     -2.675859      4.518256
  H       4.875564     -1.596370      4.511366
  H       2.991060     -2.630701      3.289572
  H       1.957871     -2.790557      0.272163
  H       0.010471     -1.285036      0.639565
  H      -9.041240     -3.823995      5.537893
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  H      -6.782638     -3.051096      5.092460
  H      -7.044706     -1.889175      3.084042
  H      -8.649636     -2.039530      3.832516
  H      -6.496328     -2.945921      1.001918
  H      -7.252982     -4.092851     -1.074601
  H     -10.506244     -7.733383     -3.100019
  H     -10.125286    -10.136691     -2.629415
  H      -8.870103    -10.835593     -0.591015
  H      -7.986068     -9.089484      0.962595
  H      -8.351312     -6.687038      0.488662
  H     -11.134817     -4.702266      0.689495
  H     -10.381024     -3.541705      2.753997
  H      -5.253875     -5.632156      6.771987
  H      -4.838702     -3.898704      6.861122
  H      -4.391770     -4.990798      8.193330
  H      -2.831236     -6.202919      6.789268
  H      -2.227562     -3.997955      7.936149
  H      -2.346167     -3.217380      6.366509
  H      -0.864823     -6.669476      6.578614
  H       1.527160     -7.142858      6.281756
  H       2.829163     -6.131286      8.714957
  H       3.558885     -7.933513     10.252480
  H       5.407499     -9.476261      9.598315
  H       6.511495     -9.202647      7.376792
  H       5.751415     -7.423973      5.817026
  H       2.377839     -2.922502      6.349849
  H      -0.043218     -2.445199      6.572322
  N      -4.334881     -2.587924      4.745473
  N      -4.401683     -1.657109      5.584780
  H      -4.394513     -0.728496      5.120586
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.672517247109
  N      -3.502467     -3.367843      2.024588
  C      -3.388238     -4.292176      0.898463
  C      -3.269044     -5.722850      1.397475
  N      -4.250345     -5.965730      2.480170
  C      -5.635271     -6.124252      1.980120
  C      -6.629343     -5.713180      3.056370
  N      -6.207107     -4.453526      3.682611
  Mo     -4.269240     -4.066696      3.738175
  N      -3.298974     -5.308536      4.969902
  C      -2.810051     -6.552339      4.372902
  C      -3.831197     -7.074979      3.369531
  H      -2.655344     -7.325314      5.145638
  H      -1.827835     -6.408675      3.882822
  H      -4.721487     -7.414908      3.916329
  H      -3.440367     -7.922239      2.776675
  H      -7.618673     -5.618315      2.580051
  H      -6.726252     -6.515073      3.815133
  H      -5.752043     -5.455150      1.117236
  H      -5.812352     -7.159784      1.636469
  H      -2.488893     -4.066993      0.298015
  H      -4.252594     -4.193415      0.207940
  H      -2.268810     -5.865022      1.831340
  H      -3.400572     -6.451892      0.576570
  C      -4.289723     -0.997542      1.792991
  C      -3.129256     -1.987058      1.683363
  C      -1.920660     -1.515400      2.527313
  C      -0.722213     -2.400546      2.344220
  C      -0.514764     -3.505241      3.181599
  C       0.574155     -4.354362      2.998170
  C       1.480229     -4.110337      1.960989
  S       2.888058     -5.173037      1.742221
  C       4.167501     -4.318304      2.632007
  C       5.436061     -4.921557      2.643223
  C       6.486956     -4.324986      3.338664
  C       6.293674     -3.121902      4.024711
  C       5.032948     -2.523453      4.007381
  C       3.969971     -3.113745      3.318739
  C       1.276832     -3.020645      1.102865
  C       0.186329     -2.176141      1.299560
  C      -8.356073     -4.481097      4.980425
  C      -7.267836     -3.647071      4.299097
  C      -7.853672     -2.597568      3.304434
  C      -8.387012     -3.180467      2.029029
  C      -7.540832     -3.331134      0.920745
  C      -7.972513     -3.977790     -0.235561
  C      -9.274249     -4.485809     -0.306837
  S      -9.815831     -5.355890     -1.760144
  C      -9.491606     -7.054337     -1.335634
  C      -9.975294     -8.032531     -2.222544
  C      -9.745476     -9.383869     -1.966492
  C      -9.038023     -9.780743     -0.826448
  C      -8.558515     -8.805855      0.053406
  C      -8.779450     -7.449132     -0.194099
  C     -10.147937     -4.299323      0.771790
  C      -9.705130     -3.651709      1.923219
  C      -4.502591     -4.891368      7.109412
  C      -3.160820     -5.197054      6.432962
  C      -2.107408     -4.164030      6.864008
  C      -0.653246     -4.497022      6.613217
  C      -0.168943     -5.811208      6.523863
  C       1.187734     -6.080101      6.356052
  C       2.114208     -5.030401      6.309214
  S       3.844658     -5.306799      6.029298
  C       4.251950     -6.636631      7.132298
  C       3.635351     -6.826458      8.378207
  C       4.061779     -7.858062      9.214245
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  C       5.735309     -8.498846      7.597079
  C       5.303350     -7.481877      6.744708
  C       1.649411     -3.712533      6.394802
  C       0.285391     -3.458819      6.528444
  H      -4.682981     -0.975912      2.822183
  H      -3.960867      0.019321      1.522123
  H      -5.111470     -1.282299      1.116847
  H      -2.795419     -1.989496      0.628802
  H      -2.225500     -1.498402      3.585033
  H      -1.676665     -0.482654      2.231984
  H      -1.208744     -3.693158      4.000894
  H       0.741496     -5.190415      3.679525
  H       5.593124     -5.863794      2.113956
  H       7.466207     -4.807850      3.343662
  H       7.117149     -2.659610      4.571894
  H       4.864852     -1.587665      4.544127
  H       2.987405     -2.642236      3.324667
  H       1.986660     -2.830780      0.297928
  H       0.041180     -1.320328      0.635300
  H      -9.041776     -3.817921      5.527232
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  H      -8.953229     -5.065370      4.266328
  H      -6.782017     -3.049466      5.084001
  H      -7.041178     -1.895598      3.069885
  H      -8.640593     -2.034636      3.830515
  H      -6.516604     -2.961899      0.983789
  H      -7.298778     -4.107559     -1.082756
  H     -10.536472     -7.730815     -3.110420
  H     -10.129243    -10.134187     -2.662198
  H      -8.865624    -10.840097     -0.626777
  H      -8.004972     -9.099086      0.949409
  H      -8.401184     -6.697657      0.499224
  H     -11.168761     -4.676640      0.706357
  H     -10.391517     -3.516985      2.760928
  H      -5.266149     -5.612509      6.785218
  H      -4.847337     -3.878702      6.861306
  H      -4.402737     -4.960930      8.202439
  H      -2.843509     -6.188253      6.803651
  H      -2.230107     -3.992950      7.948434
  H      -2.354086     -3.203885      6.386894
  H      -0.860095     -6.652425      6.578250
  H       1.532754     -7.110935      6.270779
  H       2.823575     -6.167113      8.688250
  H       3.573010     -8.000066     10.179936
  H       5.445156     -9.499191      9.492970
  H       6.554295     -9.150059      7.284874
  H       5.775117     -7.340199      5.770542
  H       2.361826     -2.886989      6.350028
  H      -0.061975     -2.424397      6.580030
  N      -4.333375     -2.578726      4.732462
  N      -4.401673     -1.640473      5.562671
  H      -4.399701     -0.718410      5.096792
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.672575997168
  N      -3.506907     -3.374284      2.035686
  C      -3.398094     -4.293061      0.904131
  C      -3.283903     -5.727369      1.394359
  N      -4.265702     -5.974329      2.476111
  C      -5.651272     -6.128812      1.975496
  C      -6.645864     -5.719863      3.052383
  N      -6.221638     -4.464223      3.684025
  Mo     -4.283593     -4.079983      3.741437
  N      -3.309166     -5.325833      4.966200
  C      -2.822870     -6.568396      4.362874
  C      -3.847027     -7.087057      3.360859
  H      -2.665939     -7.344175      5.131600
  H      -1.841761     -6.423650      3.869363
  H      -4.736889     -7.428467      3.907936
  H      -3.457734     -7.932566      2.764358
  H      -7.634461     -5.620985      2.575724
  H      -6.745435     -6.525164      3.807075
  H      -5.766075     -5.457450      1.114383
  H      -5.830525     -7.162765      1.629128
  H      -2.498291     -4.067248      0.304387
  H      -4.262508     -4.187262      0.214829
  H      -2.284077     -5.875252      1.826885
  H      -3.417167     -6.449868      0.568360
  C      -4.299119     -1.006816      1.809660
  C      -3.135459     -1.992084      1.699443
  C      -1.928195     -1.521237      2.544571
  C      -0.729243     -2.405254      2.354745
  C      -0.525015     -3.516214      3.183055
  C       0.559337     -4.370743      2.988589
  C       1.462520     -4.126725      1.948062
  S       2.859066     -5.203049      1.709792
  C       4.161479     -4.348712      2.564064
  C       5.425498     -4.961240      2.555339
  C       6.493881     -4.363775      3.219443
  C       6.322512     -3.149998      3.893825
  C       5.066082     -2.542403      3.896444
  C       3.985824     -3.133350      3.239019
  C       1.263018     -3.028793      1.100162
  C       0.178270     -2.177872      1.309250
  C      -8.367914     -4.499424      4.987282
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  C      -7.862353     -2.600496      3.329475
  C      -8.394966     -3.170837      2.047903
  C      -7.552357     -3.302877      0.934311
  C      -7.986201     -3.938003     -0.228084
  C      -9.285357     -4.454962     -0.299704
  S      -9.831434     -5.315610     -1.757720
  C      -9.467764     -7.011824     -1.352895
  C      -9.918643     -7.991823     -2.254529
  C      -9.664373     -9.339899     -2.006034
  C      -8.963368     -9.731795     -0.860212
  C      -8.515731     -8.755236      0.033290
  C      -8.763288     -7.401870     -0.205176
  C     -10.154468     -4.286620      0.784459
  C      -9.710615     -3.648255      1.941561
  C      -4.508488     -4.920665      7.112805
  C      -3.165930     -5.221231      6.431307
  C      -2.109942     -4.192760      6.869956
  C      -0.656272     -4.519542      6.613938
  C      -0.168170     -5.832865      6.525943
  C       1.189351     -6.097763      6.362609
  C       2.113505     -5.044773      6.320556
  S       3.845334     -5.315710      6.050864
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  C       3.634243     -6.780060      8.434700
  C       4.064819     -7.786715      9.297943
  C       5.126929     -8.623585      8.942578
  C       5.753675     -8.449548      7.706670
  C       5.317220     -7.458435      6.826910
  C       1.645475     -3.726683      6.406823
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  H      -4.699862     -0.996372      2.830561
  H      -3.972105      0.011584      1.551561
  H      -5.111595     -1.284355      1.125708
  H      -2.800174     -1.990425      0.646151
  H      -2.232653     -1.509987      3.602010
  H      -1.686107     -0.486898      2.253645
  H      -1.217935     -3.703080      4.003341
  H       0.723878     -5.212991      3.661774
  H       5.565720     -5.910854      2.033439
  H       7.469755     -4.853032      3.208351
  H       7.159969     -2.685886      4.414772
  H       4.915326     -1.597256      4.422874
  H       3.006916     -2.653126      3.257765
  H       1.970787     -2.838694      0.292200
  H       0.035492     -1.317074      0.651396
  H      -9.050464     -3.839622      5.541344
  H      -7.920701     -5.204302      5.702822
  H      -8.967742     -5.074078      4.267771
  H      -6.788919     -3.073370      5.102443
  H      -7.050040     -1.893903      3.103363
  H      -8.650370     -2.045180      3.862875
  H      -6.531293     -2.923788      0.997037
  H      -7.316416     -4.051564     -1.079588
  H     -10.475410     -7.694401     -3.146405
  H     -10.024758    -10.091545     -2.711393
  H      -8.771709    -10.788301     -0.667031
  H      -7.968205     -9.044081      0.934017
  H      -8.412785     -6.649144      0.501303
  H     -11.173198     -4.670574      0.718827
  H     -10.394059     -3.528689      2.783918
  H      -5.271498     -5.642332      6.786659
  H      -4.857927     -3.907975      6.867961
  H      -4.405613     -4.992482      8.207249
  H      -2.846798     -6.214569      6.795172
  H      -2.229613     -4.035563      7.955195
  H      -2.358739     -3.228262      6.407505
  H      -0.857454     -6.676954      6.578606
  H       1.537484     -7.128100      6.279618
  H       2.815028     -6.121885      8.724000
  H       3.571810     -7.910028     10.264142
  H       5.461478     -9.406108      9.624771
  H       6.580306     -9.099234      7.415363
  H       5.792948     -7.335406      5.852181
  H       2.356162     -2.898263      6.370507
  H      -0.069881     -2.443434      6.588769
  N      -4.339101     -2.598893      4.745975
  N      -4.401816     -1.662751      5.578316
  H      -4.429780     -0.738449      5.116174
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.672607855930
  N      -3.515901     -3.365962      2.038785
  C      -3.387436     -4.292144      0.914785
  C      -3.276280     -5.723016      1.415308
  N      -4.262957     -5.964488      2.492524
  C      -5.648364     -6.115292      1.988784
  C      -6.643640     -5.703234      3.063342
  N      -6.219372     -4.446359      3.692776
  Mo     -4.282080     -4.067593      3.752052
  N      -3.319079     -5.313101      4.986046
  C      -2.829515     -6.556405      4.387534
  C      -3.850641     -7.075347      3.382576
  H      -2.678504     -7.331216      5.158297
  H      -1.845128     -6.414063      3.899673
  H      -4.743519     -7.413262      3.926811
  H      -3.461254     -7.923368      2.789788
  H      -7.630699     -5.602407      2.583684
  H      -6.748342     -6.507831      3.818499
  H      -5.758694     -5.444998      1.126223
  H      -5.831398     -7.149511      1.644539
  H      -2.478336     -4.068000      0.328167
  H      -4.241783     -4.191700      0.211644
  H      -2.279271     -5.866768      1.854135
  H      -3.403617     -6.450772      0.593598
  C      -4.306435     -0.998949      1.806547
  C      -3.143777     -1.985090      1.698614
  C      -1.935262     -1.514787      2.543634
  C      -0.739169     -2.403894      2.356594
  C      -0.532804     -3.510257      3.190106
  C       0.551442     -4.366395      2.994326
  C       1.449990     -4.130429      1.947148
  S       2.847726     -5.207351      1.711588
  C       4.144276     -4.354228      2.577365
  C       5.407134     -4.969789      2.583302
  C       6.470506     -4.373489      3.256828
  C       6.295091     -3.157045      3.925330
  C       5.039888     -2.546543      3.913370
  C       3.964468     -3.136945      3.247733
  C       1.247087     -3.037990      1.093514
  C       0.164296     -2.184432      1.304712
  C      -8.374752     -4.461185      4.983817
  C      -7.277861     -3.635721      4.307056
  C      -7.850342     -2.584057      3.305791
  C      -8.372724     -3.172150      2.029247
  C      -7.518901     -3.326050      0.925065
  C      -7.944688     -3.976087     -0.232359
  C      -9.247484     -4.484062     -0.308831
  S      -9.788668     -5.354614     -1.762510
  C      -9.414225     -7.042619     -1.336942
  C      -9.851929     -8.039278     -2.226515
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  C      -8.890198     -9.750721     -0.806511
  C      -8.455913     -8.757218      0.074866
  C      -8.712221     -7.409454     -0.183078
  C     -10.126655     -4.296117      0.765969
  C      -9.690116     -3.644581      1.918668
  C      -4.528875     -4.901571      7.118535
  C      -3.182514     -5.202349      6.450268
  C      -2.134056     -4.166936      6.882977
  C      -0.680025     -4.492937      6.635305
  C      -0.187981     -5.803856      6.557034
  C       1.170513     -6.065367      6.395053
  C       2.090699     -5.011137      6.343539
  S       3.822104     -5.275090      6.066175
  C       4.234759     -6.623590      7.143696
  C       3.610309     -6.851463      8.378632
  C       4.044390     -7.896954      9.193651
  C       5.111667     -8.711326      8.802071
  C       5.740534     -8.475524      7.577808
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  C       1.617832     -3.695361      6.420479
  C       0.252503     -3.449977      6.547214
  H      -4.705729     -0.980794      2.828061
  H      -3.978987      0.017150      1.541306
  H      -5.121823     -1.279713      1.127137
  H      -2.808931     -1.986709      0.644821
  H      -2.241540     -1.500724      3.600903
  H      -1.687440     -0.482210      2.251429
  H      -1.222964     -3.698492      4.013865
  H       0.717740     -5.204948      3.670245
  H       5.550608     -5.920639      2.064709
  H       7.446120     -4.864318      3.256739
  H       7.128985     -2.693271      4.452128
  H       4.885854     -1.599452      4.435260
  H       2.986655     -2.654851      3.255444
  H       1.950971     -2.854657      0.279508
  H       0.017922     -1.327740      0.642402
  H      -9.057609     -3.792614      5.527091
  H      -7.934977     -5.160955      5.709663
  H      -8.973581     -5.040484      4.267258
  H      -6.791986     -3.039714      5.093119
  H      -7.034718     -1.882666      3.076251
  H      -8.641897     -2.019070      3.824938
  H      -6.495014     -2.953612      0.993516
  H      -7.265331     -4.109015     -1.076463
  H     -10.406668     -7.759167     -3.122952
  H      -9.938098    -10.146669     -2.654529
  H      -8.691747    -10.802342     -0.598242
  H      -7.911530     -9.028530      0.980185
  H      -8.371332     -6.642783      0.514442
  H     -11.147969     -4.674093      0.695501
  H     -10.381303     -3.509401      2.753909
  H      -5.285532     -5.626152      6.789265
  H      -4.880173     -3.891788      6.864987
  H      -4.435595     -4.967302      8.212997
  H      -2.863538     -6.193537      6.822481
  H      -2.256604     -3.993219      7.967430
  H      -2.385534     -3.208275      6.403321
  H      -0.873215     -6.649440      6.615499
  H       1.521605     -7.094607      6.317709
  H       2.786198     -6.212027      8.697166
  H       3.549072     -8.068548     10.150890
  H       5.448521     -9.524831      9.446620
  H       6.571222     -9.107629      7.257616
  H       5.778664     -7.274729      5.779739
  H       2.324226     -2.866044      6.375554
  H      -0.101683     -2.417905      6.590941
  N      -4.345591     -2.583757      4.752398
  N      -4.424880     -1.644536      5.578711
  H      -4.405573     -0.716471      5.116128
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.672658071612
  N      -3.507592     -3.363003      2.037746
  C      -3.396572     -4.284336      0.908769
  C      -3.282144     -5.717300      1.401550
  N      -4.260512     -5.962530      2.485273
  C      -5.647560     -6.115190      1.989251
  C      -6.636404     -5.705746      3.069656
  N      -6.210913     -4.448739      3.694607
  Mo     -4.273376     -4.067066      3.748319
  N      -3.305105     -5.315572      4.975999
  C      -2.817381     -6.556270      4.372193
  C      -3.841383     -7.074617      3.370141
  H      -2.659811     -7.332180      5.140658
  H      -1.836500     -6.409909      3.879335
  H      -4.731152     -7.415655      3.917191
  H      -3.452921     -7.919894      2.773146
  H      -7.626334     -5.606044      2.597311
  H      -6.734584     -6.509784      3.826184
  H      -5.764370     -5.444076      1.128336
  H      -5.830182     -7.149366      1.644411
  H      -2.495256     -4.059851      0.310334
  H      -4.260514     -4.179786      0.217659
  H      -2.281733     -5.864255      1.831219
  H      -3.417895     -6.441857      0.578184
  C      -4.297009     -0.994146      1.813203
  C      -3.135537     -1.981369      1.699152
  C      -1.924094     -1.509386      2.539479
  C      -0.727794     -2.397831      2.352456
  C      -0.525368     -3.505758      3.186209
  C       0.557738     -4.363299      2.994250
  C       1.461145     -4.125307      1.951190
  S       2.855433     -5.206115      1.718428
  C       4.158590     -4.355218      2.576420
  C       5.421327     -4.969612      2.570804
  C       6.489311     -4.377225      3.242717
  C       6.318741     -3.166332      3.920594
  C       5.063717     -2.556465      3.919141
  C       3.983677     -3.142917      3.255370
  C       1.263262     -3.030616      1.098030
  C       0.180295     -2.176872      1.304592
  C      -8.357130     -4.468393      4.997672
  C      -7.267979     -3.639717      4.312716
  C      -7.851536     -2.592301      3.313371
  C      -8.385939     -3.180152      2.041477
  C      -7.542299     -3.335991      0.929889
  C      -7.980174     -3.981716     -0.224771
  C      -9.284857     -4.485455     -0.291337
  S      -9.842129     -5.343541     -1.747178
  C      -9.477826     -7.042248     -1.353915
  C      -9.933476     -8.014364     -2.261076
  C      -9.673857     -9.365583     -2.027512
  C      -8.961615     -9.768647     -0.892173
  C      -8.509369     -8.799999      0.006658
  C      -8.760819     -7.443666     -0.218013
  C     -10.153974     -4.297598      0.791626
  C      -9.705529     -3.648920      1.941208
  C      -4.519506     -4.918195      7.107195
  C      -3.171268     -5.212398      6.440467
  C      -2.127142     -4.174875      6.882016
  C      -0.671601     -4.502318      6.636550
  C      -0.181813     -5.815992      6.565623
  C       1.177088     -6.082211      6.402695
  C       2.099740     -5.029216      6.340579
  S       3.831362     -5.297625      6.056039
  C       4.250550     -6.615002      7.168045
  C       3.632899     -6.806948      8.413145
  C       4.071152     -7.827512      9.255897
  C       5.136262     -8.652265      8.881540
  C       5.758547     -8.452232      7.646677
  C       5.314520     -7.447151      6.786901
  C       1.628954     -3.711257      6.410003
  C       0.263229     -3.461090      6.539759
  H      -4.692787     -0.978786      2.838647
  H      -3.969444      0.022936      1.549153
  H      -5.115731     -1.274401      1.134799
  H      -2.803979     -1.981862      0.643882
  H      -2.226316     -1.492180      3.598103
  H      -1.678925     -0.477286      2.242875
  H      -1.218664     -3.691024      4.008184
  H       0.720998     -5.202480      3.671660
  H       5.560873     -5.917138      2.046497
  H       7.464446     -4.868149      3.235101
  H       7.156189     -2.706374      4.447718
  H       4.913562     -1.614037      4.448978
  H       3.006209     -2.662309      3.272610
  H       1.971083     -2.845306      0.288182
  H       0.038769     -1.318219      0.642854
  H      -9.040126     -3.801669      5.543402
  H      -7.909729     -5.163934      5.722002
  H      -8.957112     -5.052383      4.286065
  H      -6.779569     -3.040483      5.094409
  H      -7.038488     -1.892559      3.075467
  H      -8.638228     -2.026362      3.837426
  H      -6.516761     -2.967545      0.989189
  H      -7.309555     -4.112907     -1.076203
  H     -10.495598     -7.708973     -3.146907
  H     -10.036880    -10.111125     -2.738632
  H      -8.764746    -10.827335     -0.711301
  H      -7.952203     -9.097512      0.898357
  H      -8.402183     -6.698029      0.489681
  H     -11.177142     -4.670774      0.729326
  H     -10.389671     -3.510761      2.781294
  H      -5.272942     -5.646582      6.778106
  H      -4.873740     -3.910235      6.852614
  H      -4.427694     -4.983078      8.201175
  H      -2.850638     -6.204009      6.809126
  H      -2.255980     -4.010116      7.969437
  H      -2.376477     -3.211322      6.407196
  H      -0.870228     -6.659549      6.630202
  H       1.526137     -7.113782      6.329919
  H       2.810955     -6.158615      8.717854
  H       3.581325     -7.971255     10.221260
  H       5.476694     -9.446142      9.547776
  H       6.587410     -9.092733      7.340023
  H       5.786316     -7.304513      5.811855
  H       2.337432     -2.883408      6.356780
  H      -0.088866     -2.427233      6.577723
  N      -4.333102     -2.585630      4.752695
  N      -4.399994     -1.648578      5.583469
  H      -4.389963     -0.720101      5.118940
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.672714790225
  N      -3.518338     -3.372564      2.033501
  C      -3.413306     -4.296871      0.906162
  C      -3.302857     -5.728883      1.402520
  N      -4.281211     -5.967384      2.488420
  C      -5.669080     -6.120471      1.993377
  C      -6.657684     -5.704670      3.072248
  N      -6.228375     -4.446862      3.694843
  Mo     -4.289907     -4.068031      3.745770
  N      -3.321557     -5.313358      4.976290
  C      -2.835893     -6.556614      4.374829
  C      -3.862810     -7.077494      3.376945
  H      -2.676672     -7.330462      5.145335
  H      -1.856254     -6.412593      3.878739
  H      -4.752227     -7.415008      3.927010
  H      -3.476856     -7.925851      2.782365
  H      -7.647643     -5.604320      2.598714
  H      -6.758098     -6.506646      3.830742
  H      -5.785241     -5.453131      1.129237
  H      -5.852598     -7.156039      1.653246
  H      -2.512941     -4.076830      0.304756
  H      -4.278442     -4.191438      0.217016
  H      -2.302076     -5.878876      1.831243
  H      -3.442560     -6.454634      0.580544
  C      -4.304563     -1.003605      1.799656
  C      -3.144347     -1.992719      1.690196
  C      -1.932852     -1.521335      2.530503
  C      -0.737360     -2.411466      2.345353
  C      -0.535542     -3.517682      3.181600
  C       0.545956     -4.376780      2.992105
  C       1.449308     -4.141627      1.950026
  S       2.841575     -5.224813      1.719349
  C       4.145350     -4.375329      2.577924
  C       5.405180     -4.995843      2.579324
  C       6.473934     -4.404803      3.250872
  C       6.306876     -3.189439      3.922198
  C       5.054547     -2.573755      3.914225
  C       3.973772     -3.158174      3.249548
  C       1.252782     -3.048461      1.094625
  C       0.170717     -2.193426      1.297952
  C      -8.373434     -4.464330      5.000740
  C      -7.281619     -3.636113      4.318646
  C      -7.861980     -2.579856      3.326598
  C      -8.399243     -3.159646      2.051834
  C      -7.556705     -3.311439      0.939136
  C      -7.994610     -3.957164     -0.215581
  C      -9.297887     -4.465778     -0.280535
  S      -9.850661     -5.342666     -1.727214
  C      -9.421928     -7.026404     -1.334455
  C      -9.833086     -8.015548     -2.245226
  C      -9.529877     -9.355472     -2.006279
  C      -8.816422     -9.730587     -0.862746
  C      -8.407897     -8.745109      0.039465
  C      -8.705264     -7.399658     -0.189066
  C     -10.167159     -4.277787      0.801923
  C      -9.719063     -3.627918      1.951392
  C      -4.529363     -4.907360      7.114414
  C      -3.184443     -5.208983      6.440819
  C      -2.131300     -4.179940      6.880801
  C      -0.677475     -4.508194      6.624333
  C      -0.189718     -5.822054      6.533830
  C       1.168300     -6.087747      6.364850
  C       2.092791     -5.034898      6.318254
  S       3.824493     -5.300538      6.034877
  C       4.248726     -6.614481      7.148777
  C       3.628561     -6.812359      8.391567
  C       4.071950     -7.830258      9.234898
  C       5.144839     -8.645988      8.863553
  C       5.770054     -8.439265      7.631365
  C       5.321085     -7.436918      6.770982
  C       1.624219     -3.716320      6.405711
  C       0.259049     -3.466273      6.539698
  H      -4.699348     -0.982935      2.825346
  H      -3.975591      0.012208      1.530218
  H      -5.124007     -1.286022      1.122845
  H      -2.811758     -1.997060      0.635390
  H      -2.236208     -1.503345      3.588598
  H      -1.686083     -0.489630      2.233781
  H      -1.227043     -3.699017      4.004724
  H       0.708494     -5.214759      3.671893
  H       5.541939     -5.946942      2.060533
  H       7.446870     -4.900074      3.248184
  H       7.145044     -2.730627      4.449383
  H       4.906965     -1.628015      4.439250
  H       2.998106     -2.672852      3.261655
  H       1.961030     -2.865147      0.285917
  H       0.030554     -1.335816      0.634751
  H      -9.053132     -3.797559      5.550177
  H      -7.928563     -5.165183      5.721395
  H      -8.976229     -5.042522      4.286601
  H      -6.789447     -3.042811      5.103297
  H      -7.046373     -1.880276      3.092559
  H      -8.646058     -2.014982      3.855307
  H      -6.531358     -2.941694      0.998650
  H      -7.324328     -4.087616     -1.066792
  H     -10.395927     -7.732295     -3.137582
  H      -9.859348    -10.114467     -2.719588
  H      -8.584882    -10.780878     -0.678198
  H      -7.851323     -9.020524      0.938520
  H      -8.383332     -6.640675      0.523892
  H     -11.188573     -4.656169      0.741117
  H     -10.402210     -3.493111      2.792553
  H      -5.289100     -5.631617      6.787276
  H      -4.879882     -3.896894      6.862572
  H      -4.432687     -4.973137      8.208801
  H      -2.867884     -6.202196      6.806414
  H      -2.252901     -4.022698      7.966981
  H      -2.379697     -3.214544      6.416591
  H      -0.879050     -6.666172      6.588248
  H       1.515587     -7.118668      6.277727
  H       2.800623     -6.171214      8.694265
  H       3.579991     -7.978955     10.198327
  H       5.489311     -9.437551      9.530274
  H       6.605428     -9.071930      7.327303
  H       5.795544     -7.288275      5.798422
  H       2.334597     -2.887964      6.364608
  H      -0.091254     -2.431910      6.593614
  N      -4.345588     -2.581817      4.743348
  N      -4.414617     -1.641505      5.569544
  H      -4.411298     -0.718734      5.104895
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.672764359441
  N      -3.512128     -3.371770      2.044618
  C      -3.398329     -4.297225      0.918863
  C      -3.289689     -5.728961      1.416909
  N      -4.273186     -5.967639      2.498307
  C      -5.658955     -6.121259      1.997246
  C      -6.652639     -5.705864      3.071886
  N      -6.226770     -4.447935      3.696574
  Mo     -4.288711     -4.067746      3.754901
  N      -3.323343     -5.311352      4.989449
  C      -2.834973     -6.555120      4.390581
  C      -3.858132     -7.076911      3.389587
  H      -2.678049     -7.328393      5.162011
  H      -1.853615     -6.411409      3.897752
  H      -4.749629     -7.413854      3.936491
  H      -3.469990     -7.925834      2.797230
  H      -7.640520     -5.605428      2.593769
  H      -6.756803     -6.508214      3.829401
  H      -5.771334     -5.454376      1.132298
  H      -5.840715     -7.156910      1.656783
  H      -2.493709     -4.076666      0.324246
  H      -4.258300     -4.192669      0.223430
  H      -2.290746     -5.877800      1.850687
  H      -3.424406     -6.455259      0.594429
  C      -4.298139     -1.002707      1.810111
  C      -3.138114     -1.991917      1.701218
  C      -1.926918     -1.520764      2.541738
  C      -0.733231     -2.413511      2.357766
  C      -0.533524     -3.518353      3.195603
  C       0.545105     -4.381519      3.005168
  C       1.446216     -4.153082      1.958975
  S       2.832884     -5.243695      1.725919
  C       4.145914     -4.392565      2.568488
  C       5.402872     -5.019442      2.567866
  C       6.478525     -4.426597      3.225678
  C       6.321199     -3.202828      3.884788
  C       5.071672     -2.580966      3.878960
  C       3.983990     -3.167444      3.228784
  C       1.251499     -3.061137      1.101796
  C       0.173519     -2.200959      1.307547
  C      -8.376803     -4.465312      4.994807
  C      -7.283115     -3.637509      4.315623
  C      -7.861124     -2.583749      3.319665
  C      -8.399004     -3.165937      2.046377
  C      -7.557976     -3.321813      0.932989
  C      -7.999025     -3.967507     -0.220573
  C      -9.303638     -4.472529     -0.283687
  S      -9.862083     -5.345621     -1.730247
  C      -9.429201     -7.030056     -1.346440
  C      -9.829962     -8.014603     -2.266844
  C      -9.523888     -9.354910     -2.034629
  C      -8.817913     -9.734923     -0.888434
  C      -8.419998     -8.753958      0.023462
  C      -8.720591     -7.408221     -0.198122
  C     -10.170626     -4.281855      0.799815
  C      -9.719635     -3.631505      1.947894
  C      -4.536066     -4.905918      7.124123
  C      -3.188429     -5.203707      6.454527
  C      -2.140595     -4.168495      6.893532
  C      -0.685331     -4.489201      6.640559
  C      -0.188887     -5.799362      6.560249
  C       1.170832     -6.056699      6.396905
  C       2.088059     -4.998823      6.346156
  S       3.821413     -5.253487      6.070098
  C       4.244445     -6.591229      7.156666
  C       3.623528     -6.815616      8.394166
  C       4.065472     -7.853548      9.214428
  C       5.137284     -8.663489      8.825341
  C       5.763218     -8.430617      7.598604
  C       5.316144     -7.407908      6.761271
  C       1.610837     -3.683803      6.424043
  C       0.244267     -3.442450      6.552062
  H      -4.693526     -0.981351      2.834221
  H      -3.969151      0.012359      1.540776
  H      -5.116687     -1.284142      1.133565
  H      -2.805110     -1.996467      0.646852
  H      -2.231077     -1.501388      3.599499
  H      -1.678234     -0.489873      2.244159
  H      -1.224214     -3.696722      4.019996
  H       0.705852     -5.218786      3.685296
  H       5.532218     -5.976541      2.057510
  H       7.449426     -4.926364      3.221251
  H       7.164927     -2.742064      4.399948
  H       4.931717     -1.628289      4.394205
  H       3.010579     -2.676794      3.241772
  H       1.957872     -2.883119      0.289345
  H       0.034387     -1.344647      0.642568
  H      -9.059294     -3.797893      5.540401
  H      -7.934295     -5.164696      5.718671
  H      -8.976519     -5.045163      4.279210
  H      -6.794476     -3.042481      5.100922
  H      -7.044717     -1.885664      3.084528
  H      -8.645204     -2.016599      3.846497
  H      -6.532189     -2.953594      0.990793
  H      -7.330684     -4.100049     -1.072589
  H     -10.386784     -7.727589     -3.161520
  H      -9.845467    -10.110151     -2.755227
  H      -8.584063    -10.785380     -0.709252
  H      -7.869588     -9.033136      0.924827
  H      -8.407378     -6.652863      0.523003
  H     -11.192993     -4.657578      0.740593
  H     -10.401566     -3.494041      2.789552
  H      -5.291575     -5.634839      6.798134
  H      -4.891053     -3.898470      6.866753
  H      -4.441745     -4.966459      8.219227
  H      -2.868744     -6.195159      6.823786
  H      -2.263493     -4.008317      7.979992
  H      -2.393586     -3.205288      6.425783
  H      -0.872073     -6.647324      6.619241
  H       1.525191     -7.085120      6.318547
  H       2.795819     -6.179768      8.710938
  H       3.572698     -8.022878     10.173640
  H       5.480291     -9.471080      9.473927
  H       6.597789     -9.058868      7.280467
  H       5.791126     -7.239166      5.793175
  H       2.315433     -2.851528      6.380744
  H      -0.113042     -2.410928      6.598827
  N      -4.350817     -2.581464      4.751975
  N      -4.425780     -1.638550      5.574491
  H      -4.417965     -0.715203      5.106998
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.672813536160
  N      -3.518333     -3.373038      2.045411
  C      -3.403546     -4.299706      0.920759
  C      -3.296570     -5.730969      1.420122
  N      -4.278179     -5.967478      2.502946
  C      -5.665488     -6.116864      2.005126
  C      -6.654915     -5.700271      3.082690
  N      -6.225350     -4.443539      3.705877
  Mo     -4.287535     -4.067742      3.758897
  N      -3.325036     -5.314214      4.993390
  C      -2.838768     -6.557709      4.392875
  C      -3.864317     -7.077351      3.393451
  H      -2.681848     -7.331560      5.163391
  H      -1.857741     -6.414691      3.898866
  H      -4.755735     -7.412510      3.941656
  H      -3.479078     -7.926885      2.800163
  H      -7.643882     -5.597316      2.607712
  H      -6.759271     -6.502903      3.839907
  H      -5.777861     -5.449159      1.140961
  H      -5.851402     -7.151749      1.664629
  H      -2.497513     -4.080555      0.327568
  H      -4.262644     -4.194527      0.224024
  H      -2.297335     -5.880460      1.852196
  H      -3.433400     -6.457991      0.598988
  C      -4.302728     -1.003761      1.812914
  C      -3.143877     -1.993860      1.700820
  C      -1.929440     -1.524824      2.538333
  C      -0.738450     -2.421543      2.352853
  C      -0.539529     -3.525395      3.192019
  C       0.536673     -4.392099      2.999750
  C       1.435356     -4.168594      1.949808
  S       2.818927     -5.263570      1.716085
  C       4.134458     -4.413885      2.557204
  C       5.388974     -5.045734      2.561618
  C       6.466033     -4.453650      3.217702
  C       6.312478     -3.225776      3.869925
  C       5.065478     -2.598989      3.858961
  C       3.976345     -3.184739      3.210875
  C       1.241136     -3.077770      1.090919
  C       0.166234     -2.213885      1.299025
  C      -8.371797     -4.454724      5.009808
  C      -7.278758     -3.630506      4.325821
  C      -7.857037     -2.578946      3.327752
  C      -8.398251     -3.165061      2.057923
  C      -7.560121     -3.325680      0.942593
  C      -8.006254     -3.971244     -0.208882
  C      -9.312831     -4.472395     -0.267624
  S      -9.880792     -5.339743     -1.713987
  C      -9.418689     -7.020914     -1.350775
  C      -9.796833     -7.999653     -2.286440
  C      -9.469875     -9.337825     -2.069372
  C      -8.764627     -9.721498     -0.923881
  C      -8.388985     -8.746264      0.002810
  C      -8.710921     -7.402686     -0.203260
  C     -10.176030     -4.279560      0.818698
  C      -9.720168     -3.628293      1.964425
  C      -4.542127     -4.912665      7.124070
  C      -3.192458     -5.207999      6.458430
  C      -2.148008     -4.170464      6.898580
  C      -0.692461     -4.489348      6.645607
  C      -0.194492     -5.799054      6.568148
  C       1.165568     -6.055428      6.403007
  C       2.081473     -4.996827      6.347135
  S       3.815117     -5.247795      6.067005
  C       4.244748     -6.579172      7.157953
  C       3.622016     -6.807026      8.394025
  C       4.070528     -7.839135      9.217718
  C       5.150807     -8.639447      8.833615
  C       5.778773     -8.402842      7.608150
  C       5.325084     -7.386320      6.767097
  C       1.602279     -3.682031      6.421522
  C       0.235613     -3.441746      6.551811
  H      -4.696171     -0.981371      2.837491
  H      -3.974110      0.010603      1.542093
  H      -5.123429     -1.285389      1.139095
  H      -2.814017     -1.998774      0.645305
  H      -2.231816     -1.504019      3.596896
  H      -1.677955     -0.495051      2.239307
  H      -1.228266     -3.701898      4.019260
  H       0.697364     -5.228052      3.681509
  H       5.515421     -6.005806      2.056137
  H       7.435226     -4.956746      3.217088
  H       7.157455     -2.765528      4.383012
  H       4.928525     -1.642928      4.368621
  H       3.004942     -2.690089      3.219325
  H       1.945669     -2.903659      0.275420
  H       0.027383     -1.358356      0.632858
  H      -9.051966     -3.784857      5.555054
  H      -7.928723     -5.152675      5.734760
  H      -8.974193     -5.035785      4.297672
  H      -6.787760     -3.033593      5.108005
  H      -7.040146     -1.882918      3.088583
  H      -8.639402     -2.008708      3.853998
  H      -6.533229     -2.959575      0.997286
  H      -7.341146     -4.105411     -1.063418
  H     -10.351908     -7.710052     -3.181354
  H      -9.774008    -10.088480     -2.801834
  H      -8.514127    -10.770172     -0.756889
  H      -7.839511     -9.028290      0.903696
  H      -8.414611     -6.652014      0.529546
  H     -11.199749     -4.652692      0.762776
  H     -10.399557     -3.487464      2.807866
  H      -5.294078     -5.644502      6.797380
  H      -4.900292     -3.907311      6.862515
  H      -4.451151     -4.969652      8.219432
  H      -2.872268     -6.199241      6.828286
  H      -2.271687     -4.010230      7.985654
  H      -2.402875     -3.207347      6.429689
  H      -0.876408     -6.647883      6.630401
  H       1.520753     -7.083940      6.326183
  H       2.787668     -6.178882      8.707552
  H       3.575981     -8.011127     10.175883
  H       5.499090     -9.442432      9.484851
  H       6.620151     -9.023157      7.293732
  H       5.801588     -7.214816      5.799514
  H       2.305442     -2.849109      6.373845
  H      -0.123191     -2.410574      6.595184
  N      -4.346870     -2.581766      4.756458
  N      -4.425373     -1.637343      5.576612
  H      -4.402833     -0.713301      5.108019
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.672900588329
  N      -3.527369     -3.379800      2.061400
  C      -3.412924     -4.310764      0.939674
  C      -3.310441     -5.740557      1.443683
  N      -4.292207     -5.970528      2.527465
  C      -5.680045     -6.117639      2.030384
  C      -6.667385     -5.696507      3.107804
  N      -6.234509     -4.439117      3.727009
  Mo     -4.296696     -4.066712      3.777437
  N      -3.337057     -5.311962      5.016929
  C      -2.853891     -6.558555      4.419267
  C      -3.881184     -7.078648      3.421903
  H      -2.698167     -7.330669      5.192148
  H      -1.872921     -6.418771      3.924177
  H      -4.773413     -7.408660      3.971942
  H      -3.499459     -7.931564      2.831037
  H      -7.656514     -5.591972      2.633652
  H      -6.773792     -6.497096      3.867002
  H      -5.791013     -5.451503      1.164617
  H      -5.868553     -7.152933      1.692206
  H      -2.505078     -4.096179      0.347601
  H      -4.270805     -4.204751      0.241543
  H      -2.311459     -5.891312      1.875686
  H      -3.449503     -6.470456      0.625606
  C      -4.304993     -1.009302      1.822568
  C      -3.149849     -2.002980      1.710062
  C      -1.930269     -1.534357      2.540906
  C      -0.745117     -2.439455      2.358550
  C      -0.551372     -3.539270      3.204260
  C       0.515462     -4.417832      3.011565
  C       1.410117     -4.209916      1.954912
  S       2.776913     -5.325315      1.716232
  C       4.115987     -4.482723      2.526602
  C       5.358768     -5.136733      2.530799
  C       6.452724     -4.552310      3.166584
  C       6.327673     -3.310559      3.797866
  C       5.092427     -2.661475      3.785961
  C       3.986550     -3.239131      3.158380
  C       1.222668     -3.121377      1.091611
  C       0.157346     -2.245944      1.300203
  C      -8.379705     -4.441539      5.032544
  C      -7.285693     -3.621725      4.345426
  C      -7.861626     -2.571806      3.344102
  C      -8.407269     -3.160933      2.077388
  C      -7.571808     -3.329849      0.960337
  C      -8.023996     -3.975793     -0.188540
  C      -9.333591     -4.471175     -0.242228
  S      -9.911467     -5.335275     -1.687140
  C      -9.378399     -7.003953     -1.369487
  C      -9.696061     -7.966404     -2.343758
  C      -9.317160     -9.296400     -2.162686
  C      -8.617406     -9.687976     -1.016505
  C      -8.301527     -8.728853     -0.051902
  C      -8.677053     -7.393737     -0.221051
  C     -10.193443     -4.272538      0.846405
  C      -9.731920     -3.618350      1.988735
  C      -4.565498     -4.918354      7.139615
  C      -3.211026     -5.205491      6.481990
  C      -2.177009     -4.160031      6.926063
  C      -0.719316     -4.467513      6.672200
  C      -0.211628     -5.773469      6.595035
  C       1.150117     -6.020005      6.425885
  C       2.057711     -4.954813      6.365147
  S       3.792670     -5.189407      6.075968
  C       4.240684     -6.527047      7.151246
  C       3.625070     -6.776516      8.386658
  C       4.088668     -7.812864      9.196675
  C       5.177067     -8.595769      8.799699
  C       5.798498     -8.337194      7.575017
  C       5.329936     -7.316557      6.747397
  C       1.568218     -3.643549      6.439237
  C       0.200333     -3.413057      6.573939
  H      -4.694104     -0.979168      2.848851
  H      -3.976297      0.002850      1.542778
  H      -5.129550     -1.295444      1.155091
  H      -2.824720     -2.012607      0.653135
  H      -2.229834     -1.506008      3.599997
  H      -1.673905     -0.507901      2.234499
  H      -1.235883     -3.704620      4.037582
  H       0.671813     -5.251043      3.697365
  H       5.462938     -6.108122      2.042517
  H       7.412745     -5.072543      3.167166
  H       7.186111     -2.856981      4.295634
  H       4.977593     -1.694534      4.279921
  H       3.024708     -2.727254      3.166271
  H       1.924364     -2.958955      0.271348
  H       0.023387     -1.393008      0.629513
  H      -9.059092     -3.768578      5.575060
  H      -7.937755     -5.137053      5.760516
  H      -8.982932     -5.024764      4.323012
  H      -6.793197     -3.022974      5.125119
  H      -7.042003     -1.880296      3.101392
  H      -8.641312     -1.996136      3.868486
  H      -6.542601     -2.968635      1.011805
  H      -7.362118     -4.113837     -1.046036
  H     -10.242971     -7.670914     -3.241677
  H      -9.573838    -10.034096     -2.925948
  H      -8.324465    -10.730054     -0.878677
  H      -7.757220     -9.016949      0.849974
  H      -8.426082     -6.656368      0.541054
  H     -11.218852     -4.642443      0.794840
  H     -10.408902     -3.471077      2.833594
  H      -5.308855     -5.658772      6.813666
  H      -4.931228     -3.918446      6.868364
  H      -4.480697     -4.966813      8.235186
  H      -2.886915     -6.194633      6.854244
  H      -2.302873     -4.005191      8.014461
  H      -2.439214     -3.196999      6.459189
  H      -0.886998     -6.627500      6.659638
  H       1.512372     -7.046239      6.348222
  H       2.784240     -6.162358      8.711173
  H       3.599075     -8.001740     10.154302
  H       5.537217     -9.402296      9.440102
  H       6.646645     -8.943354      7.250410
  H       5.801247     -7.127802      5.780229
  H       2.264608     -2.805406      6.388229
  H      -0.166306     -2.384657      6.616501
  N      -4.356366     -2.577024      4.769544
  N      -4.439117     -1.624696      5.580337
  H      -4.417237     -0.705197      5.101627
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.673003731650
  N      -3.542775     -3.395623      2.077681
  C      -3.425308     -4.330327      0.958975
  C      -3.326653     -5.758458      1.467585
  N      -4.308292     -5.981463      2.552372
  C      -5.696732     -6.124183      2.056506
  C      -6.681035     -5.700428      3.135225
  N      -6.242292     -4.445719      3.755008
  Mo     -4.304922     -4.076123      3.797891
  N      -3.346591     -5.321801      5.039506
  C      -2.870578     -6.571419      4.443454
  C      -3.901909     -7.088784      3.449365
  H      -2.716655     -7.342310      5.217595
  H      -1.890226     -6.436737      3.946389
  H      -4.795044     -7.411895      4.001911
  H      -3.526367     -7.945416      2.860147
  H      -7.670388     -5.591478      2.662406
  H      -6.790626     -6.501463      3.893416
  H      -5.806371     -5.457748      1.191014
  H      -5.888363     -7.158749      1.718286
  H      -2.514922     -4.119119      0.369818
  H      -4.280781     -4.223812      0.257995
  H      -2.327734     -5.910620      1.899065
  H      -3.468352     -6.491065      0.652330
  C      -4.311481     -1.021537      1.841925
  C      -3.162574     -2.021238      1.720522
  C      -1.933152     -1.560511      2.541546
  C      -0.757509     -2.478011      2.354905
  C      -0.565772     -3.572549      3.208231
  C       0.489662     -4.464115      3.012099
  C       1.374057     -4.275444      1.943231
  S       2.724977     -5.408938      1.702111
  C       4.085317     -4.570511      2.482519
  C       5.315714     -5.248068      2.496478
  C       6.425409     -4.666824      3.107046
  C       6.328165     -3.406325      3.704362
  C       5.105214     -2.734180      3.682830
  C       3.984030     -3.307742      3.079616
  C       1.187981     -3.193119      1.070586
  C       0.135069     -2.303936      1.283757
  C      -8.384258     -4.444014      5.065153
  C      -7.289396     -3.625778      4.377458
  C      -7.863595     -2.571154      3.380560
  C      -8.422448     -3.155029      2.117037
  C      -7.595313     -3.332907      0.995097
  C      -8.061653     -3.971268     -0.151509
  C      -9.376557     -4.453813     -0.196872
  S      -9.973828     -5.306253     -1.640584
  C      -9.350073     -6.954709     -1.398195
  C      -9.577785     -7.873120     -2.437892
  C      -9.134063     -9.189261     -2.316842
  C      -8.454878     -9.610209     -1.167823
  C      -8.228078     -8.694834     -0.138356
  C      -8.671768     -7.374390     -0.245646
  C     -10.227380     -4.248665      0.897341
  C      -9.752193     -3.598358      2.036469
  C      -4.578033     -4.933386      7.163676
  C      -3.221541     -5.214189      6.504560
  C      -2.192634     -4.162622      6.946615
  C      -0.733712     -4.459498      6.682615
  C      -0.216545     -5.761896      6.601145
  C       1.146620     -5.998516      6.424161
  C       2.045965     -4.926640      6.357869
  S       3.782923     -5.144651      6.063409
  C       4.251864     -6.454514      7.163064
  C       3.636056     -6.697868      8.399616
  C       4.115870     -7.713053      9.226624
  C       5.220662     -8.480340      8.845080
  C       5.842637     -8.227341      7.618694
  C       5.358345     -7.228421      6.774167
  C       1.546543     -3.618733      6.433946
  C       0.177718     -3.397881      6.578262
  H      -4.689472     -0.983578      2.871957
  H      -3.982515     -0.012912      1.552555
  H      -5.145277     -1.308827      1.186419
  H      -2.847425     -2.032928      0.660545
  H      -2.226583     -1.527499      3.602641
  H      -1.669171     -0.537370      2.230324
  H      -1.240394     -3.724444      4.052285
  H       0.645815     -5.291991      3.705267
  H       5.398124     -6.234390      2.035378
  H       7.375874     -5.204583      3.115492
  H       7.198941     -2.955963      4.182741
  H       5.011865     -1.752378      4.150696
  H       3.032123     -2.777102      3.078692
  H       1.881573     -3.045806      0.240291
  H       0.002548     -1.455499      0.606427
  H      -9.061132     -3.770132      5.609423
  H      -7.943499     -5.141326      5.791879
  H      -8.990059     -5.025100      4.356214
  H      -6.793503     -3.030028      5.157609
  H      -7.039879     -1.885941      3.133821
  H      -8.635254     -1.989392      3.909401
  H      -6.561950     -2.983020      1.040958
  H      -7.407714     -4.113094     -1.014477
  H     -10.102904     -7.554094     -3.341309
  H      -9.320008     -9.891843     -3.131848
  H      -8.108290    -10.640916     -1.078161
  H      -7.702173     -9.006356      0.767331
  H      -8.490744     -6.672274      0.568037
  H     -11.255801     -4.610734      0.853266
  H     -10.422102     -3.444668      2.885578
  H      -5.316550     -5.681679      6.842475
  H      -4.952763     -3.938231      6.884840
  H      -4.492448     -4.972904      8.260225
  H      -2.892145     -6.200915      6.876943
  H      -2.314709     -4.012762      8.035737
  H      -2.463148     -3.200387      6.484470
  H      -0.884751     -6.621332      6.670190
  H       1.515820     -7.022392      6.345011
  H       2.782047     -6.096592      8.713167
  H       3.625227     -7.897413     10.185029
  H       5.593491     -9.270472      9.498248
  H       6.704023     -8.820581      7.305491
  H       5.830066     -7.044084      5.805305
  H       2.236685     -2.775199      6.379455
  H      -0.196444     -2.371991      6.623592
  N      -4.365290     -2.582545      4.784273
  N      -4.458141     -1.619654      5.581379
  H      -4.421005     -0.707496      5.090384
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.673080516479
  N      -3.556401     -3.414603      2.086917
  C      -3.447095     -4.354996      0.971713
  C      -3.352889     -5.781235      1.486931
  N      -4.331754     -5.994257      2.576327
  C      -5.722532     -6.132378      2.085830
  C      -6.700900     -5.700243      3.166708
  N      -6.254065     -4.444338      3.780334
  Mo     -4.315329     -4.082632      3.813180
  N      -3.359451     -5.327535      5.058455
  C      -2.891400     -6.582924      4.466694
  C      -3.927430     -7.100114      3.476788
  H      -2.739342     -7.351341      5.244130
  H      -1.911740     -6.454705      3.966336
  H      -4.820305     -7.417211      4.033332
  H      -3.557242     -7.960902      2.889976
  H      -7.692066     -5.590354      2.697442
  H      -6.809421     -6.497173      3.929431
  H      -5.832532     -5.467728      1.218669
  H      -5.919598     -7.167065      1.750796
  H      -2.538184     -4.150585      0.377995
  H      -4.304801     -4.247654      0.273971
  H      -2.353077     -5.935435      1.916069
  H      -3.500216     -6.517969      0.676366
  C      -4.313837     -1.038747      1.842039
  C      -3.169624     -2.043897      1.722021
  C      -1.935610     -1.584800      2.536969
  C      -0.766676     -2.510743      2.353300
  C      -0.579343     -3.600571      3.213480
  C       0.467202     -4.502217      3.018330
  C       1.347859     -4.327797      1.944780
  S       2.684430     -5.477382      1.702715
  C       4.064267     -4.644693      2.453832
  C       5.280263     -5.347208      2.482382
  C       6.404459     -4.771040      3.070951
  C       6.336046     -3.491717      3.632006
  C       5.127497     -2.794898      3.595621
  C       3.992259     -3.362551      3.013212
  C       1.167074     -3.249278      1.066723
  C       0.122515     -2.350427      1.278294
  C      -8.387590     -4.433023      5.103565
  C      -7.294939     -3.619353      4.407309
  C      -7.871337     -2.565180      3.412006
  C      -8.437275     -3.150763      2.152300
  C      -7.615058     -3.331508      1.027269
  C      -8.087764     -3.968779     -0.116943
  C      -9.403490     -4.450444     -0.155477
  S     -10.008508     -5.299386     -1.597846
  C      -9.297397     -6.919330     -1.415423
  C      -9.446409     -7.797128     -2.503520
  C      -8.938902     -9.093443     -2.429777
  C      -8.271674     -9.533641     -1.280903
  C      -8.123457     -8.658548     -0.202963
  C      -8.633359     -7.359106     -0.261698
  C     -10.248895     -4.244296      0.942289
  C      -9.767960     -3.591868      2.078286
  C      -4.600260     -4.943573      7.177734
  C      -3.239971     -5.217915      6.523908
  C      -2.219540     -4.158822      6.968684
  C      -0.759038     -4.441981      6.699970
  C      -0.230238     -5.739712      6.620520
  C       1.133689     -5.964223      6.436668
  C       2.022310     -4.884240      6.361435
  S       3.759192     -5.087911      6.055341
  C       4.248138     -6.391764      7.153616
  C       3.647514     -6.633354      8.397946
  C       4.141825     -7.643124      9.223258
  C       5.246330     -8.406491      8.832196
  C       5.853323     -8.155033      7.598104
  C       5.354547     -7.161600      6.755553
  C       1.511314     -3.581047      6.436026
  C       0.141535     -3.372335      6.587373
  H      -4.690425     -0.994963      2.872750
  H      -3.982696     -0.032048      1.546842
  H      -5.149756     -1.327890      1.189868
  H      -2.858304     -2.061873      0.661200
  H      -2.225971     -1.543678      3.598345
  H      -1.666557     -0.565289      2.218211
  H      -1.249058     -3.740144      4.063353
  H       0.620084     -5.326960      3.715672
  H       5.339846     -6.348930      2.051218
  H       7.343200     -5.328418      3.091739
  H       7.217872     -3.046156      4.094727
  H       5.056340     -1.798166      4.035543
  H       3.051788     -2.812010      3.000202
  H       1.857642     -3.112768      0.232937
  H      -0.006036     -1.505439      0.596232
  H      -9.060030     -3.756303      5.649841
  H      -7.943742     -5.128996      5.829813
  H      -8.998512     -5.014976      4.399694
  H      -6.792598     -3.023460      5.183040
  H      -7.046828     -1.882560      3.160131
  H      -8.639085     -1.980206      3.943146
  H      -6.581218     -2.982422      1.067879
  H      -7.439025     -4.109706     -0.983623
  H      -9.958452     -7.461103     -3.408404
  H      -9.062601     -9.763760     -3.282910
  H      -7.873109    -10.548095     -1.228705
  H      -7.609432     -8.986513      0.703957
  H      -8.515575     -6.689449      0.590945
  H     -11.277282     -4.607233      0.904150
  H     -10.433302     -3.436493      2.930620
  H      -5.332854     -5.698854      6.858930
  H      -4.980070     -3.952835      6.891152
  H      -4.518175     -4.975995      8.274448
  H      -2.906132     -6.202242      6.898913
  H      -2.340714     -4.015492      8.058817
  H      -2.498822     -3.197194      6.510984
  H      -0.890336     -6.605012      6.695249
  H       1.511719     -6.984723      6.358834
  H       2.793974     -6.034858      8.719021
  H       3.662784     -7.826129     10.187639
  H       5.630741     -9.192332      9.483887
  H       6.714537     -8.745103      7.277515
  H       5.814654     -6.978219      5.781331
  H       2.193388     -2.731390      6.373909
  H      -0.241692     -2.349874      6.631548
  N      -4.364696     -2.583939      4.791818
  N      -4.453125     -1.613229      5.580668
  H      -4.427383     -0.708219      5.079332
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.673156854821
  N      -3.571503     -3.436309      2.112702
  C      -3.454073     -4.385188      1.004988
  C      -3.359910     -5.807558      1.531508
  N      -4.342634     -6.012095      2.619343
  C      -5.731944     -6.152506      2.125708
  C      -6.713450     -5.715193      3.202141
  N      -6.265744     -4.458183      3.814895
  Mo     -4.326142     -4.094193      3.845355
  N      -3.369524     -5.330958      5.097938
  C      -2.907365     -6.593913      4.517761
  C      -3.942951     -7.113819      3.527910
  H      -2.762547     -7.357542      5.301985
  H      -1.925478     -6.475240      4.019525
  H      -4.837865     -7.425036      4.084441
  H      -3.573630     -7.979556      2.947719
  H      -7.702296     -5.605502      2.728643
  H      -6.824714     -6.508943      3.967894
  H      -5.840592     -5.490647      1.255936
  H      -5.927084     -7.188423      1.793278
  H      -2.542983     -4.183192      0.414166
  H      -4.308177     -4.284668      0.302303
  H      -2.361409     -5.958292      1.965488
  H      -3.504014     -6.550651      0.725848
  C      -4.318111     -1.057393      1.857812
  C      -3.179550     -2.068809      1.739753
  C      -1.941384     -1.612465      2.549687
  C      -0.779167     -2.545390      2.364889
  C      -0.588914     -3.628911      3.232749
  C       0.449302     -4.538374      3.032565
  C       1.318221     -4.379100      1.947044
  S       2.641662     -5.541380      1.696503
  C       4.041396     -4.713315      2.414387
  C       5.243443     -5.438704      2.455751
  C       6.383645     -4.867067      3.017875
  C       6.345026     -3.570171      3.539990
  C       5.149997     -2.851079      3.491701
  C       3.999467     -3.413735      2.934804
  C       1.133965     -3.307027      1.062335
  C       0.098095     -2.399527      1.278831
  C      -8.406991     -4.443350      5.125798
  C      -7.308544     -3.631053      4.436441
  C      -7.878333     -2.573753      3.440830
  C      -8.437225     -3.150247      2.172217
  C      -7.605719     -3.328354      1.053346
  C      -8.070648     -3.956711     -0.099509
  C      -9.388422     -4.432384     -0.153779
  S      -9.983774     -5.261855     -1.611875
  C      -9.249013     -6.874957     -1.472265
  C      -9.342801     -7.709004     -2.599962
  C      -8.816527     -8.999110     -2.560476
  C      -8.185176     -9.474794     -1.406231
  C      -8.092735     -8.643162     -0.288032
  C      -8.622288     -7.351285     -0.312631
  C     -10.242506     -4.228527      0.937364
  C      -9.769018     -3.584897      2.082371
  C      -4.613212     -4.940402      7.216066
  C      -3.251875     -5.210770      6.562741
  C      -2.237897     -4.144147      7.001938
  C      -0.776640     -4.416336      6.726542
  C      -0.238894     -5.710203      6.641755
  C       1.124540     -5.924270      6.446821
  C       2.003859     -4.837125      6.364399
  S       3.737912     -5.032537      6.036621
  C       4.249758     -6.326431      7.136849
  C       3.665356     -6.561775      8.389903
  C       4.175775     -7.561983      9.217306
  C       5.280275     -8.321741      8.819479
  C       5.870480     -8.076582      7.576607
  C       5.355627     -7.092693      6.732421
  C       1.484662     -3.538100      6.445857
  C       0.114879     -3.339755      6.609552
  H      -4.689405     -1.005716      2.889778
  H      -3.983331     -0.053604      1.555539
  H      -5.157975     -1.346009      1.211282
  H      -2.871804     -2.092755      0.678223
  H      -2.228170     -1.565947      3.611424
  H      -1.668142     -0.595348      2.226263
  H      -1.248267     -3.757074      4.092135
  H       0.604370     -5.359291      3.733297
  H       5.279446     -6.454465      2.056105
  H       7.310877     -5.442740      3.048806
  H       7.238741     -3.128396      3.983379
  H       5.101467     -1.840781      3.902599
  H       3.069826     -2.845822      2.914290
  H       1.814210     -3.182506      0.218252
  H      -0.033876     -1.560495      0.590332
  H      -9.080420     -3.766045      5.670444
  H      -7.968156     -5.142147      5.852580
  H      -9.015922     -5.021852      4.417160
  H      -6.808535     -3.038445      5.216237
  H      -7.050963     -1.890846      3.197675
  H      -8.648580     -1.990306      3.970343
  H      -6.570987     -2.983804      1.104437
  H      -7.414586     -4.094831     -0.960957
  H      -9.825043     -7.342142     -3.508892
  H      -8.895104     -9.634817     -3.444721
  H      -7.770060    -10.483379     -1.380259
  H      -7.607796     -9.000920      0.623371
  H      -8.549296     -6.715907      0.569925
  H     -11.271969     -4.587105      0.888312
  H     -10.441421     -3.432226      2.929609
  H      -5.343600     -5.698699      6.899939
  H      -4.994791     -3.950702      6.927686
  H      -4.529940     -4.970832      8.312625
  H      -2.910683     -6.190344      6.942707
  H      -2.355105     -3.999721      8.090380
  H      -2.526157     -3.186839      6.544458
  H      -0.892588     -6.580186      6.719520
  H       1.509723     -6.941655      6.364507
  H       2.812214     -5.965340      8.715701
  H       3.709688     -7.739933     10.188545
  H       5.677505     -9.099874      9.472790
  H       6.731341     -8.664124      7.250849
  H       5.803071     -6.914275      5.752194
  H       2.160251     -2.683539      6.376831
  H      -0.275478     -2.320211      6.658051
  N      -4.377612     -2.587404      4.812204
  N      -4.465379     -1.605734      5.588324
  H      -4.434893     -0.708433      5.073362
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.673232730416
  N      -3.594129     -3.456414      2.121433
  C      -3.488639     -4.408989      1.016120
  C      -3.395827     -5.830186      1.546803
  N      -4.374199     -6.027754      2.640336
  C      -5.766475     -6.163283      2.154125
  C      -6.741874     -5.719053      3.233465
  N      -6.284948     -4.462367      3.842199
  Mo     -4.342966     -4.105625      3.860079
  N      -3.384715     -5.342188      5.110218
  C      -2.933352     -6.610692      4.535127
  C      -3.974813     -7.128642      3.549825
  H      -2.791261     -7.371750      5.321808
  H      -1.952324     -6.500637      4.033287
  H      -4.868621     -7.436509      4.109858
  H      -3.609644     -7.996725      2.970799
  H      -7.732183     -5.607475      2.762903
  H      -6.851645     -6.509453      4.002726
  H      -5.877295     -5.502421      1.284097
  H      -5.967606     -7.198501      1.823619
  H      -2.581609     -4.211681      0.417614
  H      -4.347419     -4.308647      0.319093
  H      -2.395753     -5.982824      1.976560
  H      -3.545969     -6.575116      0.743747
  C      -4.326219     -1.072908      1.865917
  C      -3.194282     -2.092193      1.744573
  C      -1.949105     -1.642450      2.547182
  C      -0.795590     -2.584198      2.355414
  C      -0.602722     -3.662597      3.229355
  C       0.428857     -4.577672      3.024950
  C       1.287295     -4.430630      1.929507
  S       2.602063     -5.600707      1.675766
  C       4.014460     -4.778815      2.375403
  C       5.201287     -5.527045      2.442968
  C       6.352488     -4.960840      2.986989
  C       6.340168     -3.646733      3.465459
  C       5.160039     -2.905288      3.392210
  C       3.999000     -3.462379      2.852804
  C       1.097939     -3.365826      1.037198
  C       0.069165     -2.451374      1.257954
  C      -8.421999     -4.433333      5.161885
  C      -7.320561     -3.628559      4.467456
  C      -7.887632     -2.569463      3.472591
  C      -8.451494     -3.147525      2.208070
  C      -7.618446     -3.339954      1.092826
  C      -8.085636     -3.969282     -0.057092
  C      -9.407125     -4.433987     -0.111243
  S     -10.005444     -5.265683     -1.564695
  C      -9.172244     -6.833444     -1.477525
  C      -9.169193     -7.615124     -2.645777
  C      -8.568790     -8.872474     -2.643966
  C      -7.956933     -9.364046     -1.487314
  C      -7.960682     -8.583991     -0.328159
  C      -8.567509     -7.327424     -0.314151
  C     -10.261530     -4.216768      0.975933
  C      -9.785787     -3.570311      2.117951
  C      -4.628538     -4.953672      7.230638
  C      -3.266054     -5.216866      6.575418
  C      -2.258861     -4.141438      7.010665
  C      -0.796852     -4.403186      6.731310
  C      -0.247747     -5.693161      6.661033
  C       1.116135     -5.897040      6.462563
  C       1.984263     -4.802346      6.360095
  S       3.715795     -4.990921      6.020026
  C       4.242949     -6.273408      7.127266
  C       3.678039     -6.487924      8.392878
  C       4.197629     -7.478632      9.226100
  C       5.291846     -8.249696      8.821132
  C       5.861344     -8.026235      7.565252
  C       5.336974     -7.051724      6.715698
  C       1.454700     -3.507850      6.428443
  C       0.083883     -3.320290      6.597372
  H      -4.694867     -1.020760      2.898942
  H      -3.984441     -0.071173      1.565237
  H      -5.169629     -1.353508      1.220190
  H      -2.891046     -2.120761      0.681755
  H      -2.228400     -1.591338      3.610748
  H      -1.671567     -0.627833      2.219850
  H      -1.253453     -3.779601      4.096755
  H       0.587573     -5.394694      3.729987
  H       5.216088     -6.556506      2.078529
  H       7.266977     -5.555187      3.038718
  H       7.241635     -3.208855      3.895841
  H       5.131844     -1.881127      3.769236
  H       3.080750     -2.876854      2.815081
  H       1.769069     -3.251094      0.184948
  H      -0.066292     -1.617358      0.564241
  H      -9.088310     -3.751741      5.709702
  H      -7.984386     -5.135281      5.886395
  H      -9.037695     -5.006904      4.455008
  H      -6.812945     -3.039048      5.244985
  H      -7.058118     -1.891172      3.224755
  H      -8.652984     -1.980739      4.003180
  H      -6.581022     -3.004278      1.143353
  H      -7.428229     -4.117865     -0.915503
  H      -9.633828     -7.231328     -3.556098
  H      -8.571628     -9.467757     -3.559117
  H      -7.481151    -10.345369     -1.490914
  H      -7.492709     -8.957185      0.585127
  H      -8.572434     -6.732900      0.599827
  H     -11.293208     -4.568344      0.927583
  H     -10.458245     -3.408048      2.963011
  H      -5.356634     -5.714707      6.916236
  H      -5.013527     -3.964823      6.943604
  H      -4.542248     -4.984902      8.327532
  H      -2.915789     -6.192415      6.958126
  H      -2.374298     -3.994729      8.099599
  H      -2.555237     -3.187058      6.551867
  H      -0.893829     -6.567169      6.753609
  H       1.511081     -6.911181      6.392361
  H       2.833263     -5.881903      8.722448
  H       3.747572     -7.640201     10.207366
  H       5.696548     -9.020111      9.479121
  H       6.713088     -8.623887      7.234204
  H       5.768044     -6.890526      5.725722
  H       2.122379     -2.648581      6.343786
  H      -0.315382     -2.304010      6.636384
  N      -4.380367     -2.596499      4.824558
  N      -4.454230     -1.612065      5.599129
  H      -4.421212     -0.718194      5.081084
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.673280061306
  N      -3.602730     -3.460228      2.128683
  C      -3.497108     -4.416712      1.027188
  C      -3.404890     -5.836217      1.562507
  N      -4.382426     -6.029987      2.657189
  C      -5.775227     -6.164677      2.172604
  C      -6.749567     -5.716468      3.251172
  N      -6.291293     -4.459488      3.856747
  Mo     -4.348749     -4.104621      3.871322
  N      -3.391479     -5.338021      5.123925
  C      -2.941423     -6.608516      4.552940
  C      -3.983451     -7.128469      3.569371
  H      -2.800323     -7.367330      5.341729
  H      -1.960103     -6.501666      4.050663
  H      -4.877410     -7.435204      4.129872
  H      -3.618187     -7.997959      2.992440
  H      -7.739430     -5.603489      2.780188
  H      -6.861095     -6.505148      4.021967
  H      -5.885586     -5.506281      1.300760
  H      -5.978656     -7.200390      1.845384
  H      -2.589434     -4.221496      0.428786
  H      -4.355348     -4.319107      0.328839
  H      -2.404698     -5.988182      1.991813
  H      -3.555987     -6.582882      0.761426
  C      -4.329675     -1.075329      1.872362
  C      -3.200570     -2.097512      1.749550
  C      -1.952348     -1.649907      2.548846
  C      -0.802487     -2.595954      2.354665
  C      -0.608091     -3.671477      3.231368
  C       0.420098     -4.590416      3.023797
  C       1.271878     -4.451419      1.921457
  S       2.580041     -5.628552      1.661975
  C       3.997546     -4.813673      2.360047
  C       5.177409     -5.571559      2.437693
  C       6.332522     -5.010538      2.978667
  C       6.330831     -3.691832      3.444568
  C       5.157300     -2.941089      3.361947
  C       3.992461     -3.492853      2.825276
  C       1.080398     -3.389473      1.026675
  C       0.056146     -2.470260      1.251318
  C      -8.428224     -4.425750      5.176415
  C      -7.325899     -3.623792      4.480493
  C      -7.893826     -2.568329      3.482535
  C      -8.451826     -3.149994      2.217055
  C      -7.614793     -3.341509      1.104247
  C      -8.077111     -3.972026     -0.047184
  C      -9.397139     -4.440892     -0.105825
  S      -9.990029     -5.273541     -1.561562
  C      -9.129881     -6.828091     -1.489080
  C      -9.098378     -7.592922     -2.667431
  C      -8.475919     -8.840044     -2.675112
  C      -7.869038     -9.336628     -1.517996
  C      -7.900219     -8.572772     -0.348771
  C      -8.530212     -7.327557     -0.325259
  C     -10.254885     -4.225706      0.978898
  C      -9.784540     -3.576537      2.122422
  C      -4.640872     -4.948571      7.239205
  C      -3.276182     -5.209366      6.588878
  C      -2.273843     -4.130196      7.024066
  C      -0.811274     -4.385940      6.745078
  C      -0.256340     -5.673668      6.678368
  C       1.107843     -5.871755      6.477363
  C       1.970600     -4.773074      6.369695
  S       3.700742     -4.953968      6.023119
  C       4.235903     -6.247685      7.113223
  C       3.683219     -6.471837      8.382641
  C       4.208867     -7.471072      9.201769
  C       5.297011     -8.241258      8.778936
  C       5.854135     -8.008323      7.519301
  C       5.323480     -7.024997      6.683591
  C       1.435510     -3.480564      6.436532
  C       0.064065     -3.299273      6.606744
  H      -4.698076     -1.024204      2.905111
  H      -3.983688     -0.074597      1.574484
  H      -5.174018     -1.349866      1.225723
  H      -2.898738     -2.128514      0.686283
  H      -2.228904     -1.596552      3.613115
  H      -1.672339     -0.636623      2.219869
  H      -1.255148     -3.783903      4.102251
  H       0.580142     -5.405622      3.730392
  H       5.183527     -6.604656      2.083298
  H       7.241599     -5.612327      3.038073
  H       7.235232     -3.257389      3.871936
  H       5.137643     -1.912864      3.728368
  H       3.078834     -2.899922      2.780347
  H       1.746036     -3.281086      0.168793
  H      -0.081273     -1.638792      0.555203
  H      -9.092612     -3.742012      5.723789
  H      -7.991889     -5.128026      5.901266
  H      -9.045595     -4.998356      4.470312
  H      -6.818217     -3.032316      5.256217
  H      -7.066577     -1.887021      3.235695
  H      -8.662820     -1.982335      4.011147
  H      -6.578700     -3.002329      1.157578
  H      -7.416587     -4.119058     -0.903215
  H      -9.557496     -7.203383     -3.578220
  H      -8.457383     -9.422958     -3.597754
  H      -7.375587    -10.309271     -1.529135
  H      -7.436214     -8.950789      0.564611
  H      -8.556880     -6.745111      0.595984
  H     -11.285341     -4.580399      0.927524
  H     -10.460205     -3.416482      2.965372
  H      -5.366357     -5.711277      6.923337
  H      -5.027011     -3.961114      6.949933
  H      -4.557774     -4.978192      8.336148
  H      -2.923730     -6.183167      6.974290
  H      -2.389993     -3.983184      8.112971
  H      -2.574317     -3.176957      6.564916
  H      -0.898410     -6.550230      6.774750
  H       1.507515     -6.884121      6.408227
  H       2.843185     -5.866510      8.725441
  H       3.768591     -7.640298     10.186179
  H       5.706547     -9.018329      9.426204
  H       6.700762     -8.605588      7.174642
  H       5.744772     -6.856259      5.690689
  H       2.099017     -2.618264      6.349935
  H      -0.339992     -2.284806      6.644125
  N      -4.382453     -2.593641      4.832238
  N      -4.453156     -1.608115      5.604678
  H      -4.413079     -0.713081      5.087055
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.673332239327
  N      -3.611470     -3.468718      2.144622
  C      -3.499717     -4.431430      1.049796
  C      -3.405646     -5.847683      1.593004
  N      -4.384768     -6.038119      2.686461
  C      -5.776386     -6.174979      2.199746
  C      -6.754059     -5.723721      3.273826
  N      -6.299033     -4.465309      3.876633
  Mo     -4.356611     -4.106913      3.891412
  N      -3.396234     -5.331491      5.149296
  C      -2.946083     -6.605414      4.586620
  C      -3.986386     -7.131126      3.604639
  H      -2.806876     -7.359522      5.380106
  H      -1.963759     -6.503141      4.085349
  H      -4.881196     -7.436572      4.164560
  H      -3.618726     -8.002883      3.032492
  H      -7.741842     -5.610540      2.798240
  H      -6.869917     -6.510659      4.045813
  H      -5.884611     -5.520601      1.324728
  H      -5.979633     -7.212015      1.876886
  H      -2.589968     -4.237305      0.454007
  H      -4.355541     -4.340796      0.347224
  H      -2.405994     -5.994854      2.024826
  H      -3.553253     -6.598151      0.794939
  C      -4.334512     -1.082680      1.886908
  C      -3.208761     -2.107647      1.761250
  C      -1.955674     -1.661142      2.553864
  C      -0.809976     -2.612444      2.356415
  C      -0.611059     -3.682602      3.238745
  C       0.412105     -4.606957      3.027267
  C       1.252190     -4.480312      1.914391
  S       2.550191     -5.668134      1.647737
  C       3.977141     -4.864321      2.340018
  C       5.146253     -5.636981      2.430666
  C       6.308318     -5.084369      2.965388
  C       6.323979     -3.759222      3.412387
  C       5.160743     -2.994168      3.317367
  C       3.989054     -3.537216      2.787006
  C       1.055512     -3.423943      1.014006
  C       0.037821     -2.498230      1.243346
  C      -8.441777     -4.426234      5.187821
  C      -7.335479     -3.627931      4.494264
  C      -7.899784     -2.575010      3.490378
  C      -8.451449     -3.158352      2.223631
  C      -7.607785     -3.357208      1.116464
  C      -8.065948     -3.985401     -0.037141
  C      -9.388928     -4.445180     -0.105375
  S      -9.980933     -5.268157     -1.566623
  C      -9.095880     -6.810303     -1.520587
  C      -9.024790     -7.542599     -2.716576
  C      -8.380777     -8.779264     -2.741688
  C      -7.790888     -9.295665     -1.584284
  C      -7.860703     -8.563329     -0.396988
  C      -8.512809     -7.329940     -0.356616
  C     -10.252606     -4.223708      0.973685
  C      -9.785874     -3.576812      2.119947
  C      -4.651259     -4.941027      7.259696
  C      -3.283998     -5.197006      6.614113
  C      -2.288978     -4.111144      7.047561
  C      -0.825462     -4.359096      6.768628
  C      -0.262015     -5.643765      6.710308
  C       1.102919     -5.834221      6.504894
  C       1.957949     -4.730269      6.384517
  S       3.686108     -4.899441      6.026154
  C       4.234105     -6.203699      7.096537
  C       3.701552     -6.435284      8.373446
  C       4.236915     -7.442052      9.176183
  C       5.315197     -8.212361      8.729470
  C       5.852374     -7.971896      7.462461
  C       5.311218     -6.980821      6.642575
  C       1.414299     -3.440513      6.445244
  C       0.042008     -3.267565      6.619263
  H      -4.702616     -1.033915      2.919558
  H      -3.983237     -0.082614      1.592897
  H      -5.179996     -1.349351      1.238462
  H      -2.910271     -2.141771      0.696970
  H      -2.227399     -1.604612      3.619226
  H      -1.673504     -0.649490      2.221487
  H      -1.252001     -3.787810      4.115235
  H       0.575847     -5.418179      3.737648
  H       5.138155     -6.675314      2.091769
  H       7.209069     -5.697510      3.035519
  H       7.233767     -3.330693      3.834562
  H       5.155239     -1.960444      3.668707
  H       3.083013     -2.933361      2.733336
  H       1.711678     -3.325638      0.147413
  H      -0.103949     -1.671312      0.542403
  H      -9.105078     -3.739610      5.732816
  H      -8.010355     -5.129826      5.914294
  H      -9.059335     -4.996619      4.480220
  H      -6.830406     -3.034016      5.269721
  H      -7.072802     -1.892970      3.245517
  H      -8.672145     -1.989320      4.014319
  H      -6.569682     -3.024654      1.176347
  H      -7.399246     -4.137333     -0.887986
  H      -9.468478     -7.135199     -3.627320
  H      -8.331919     -9.338010     -3.677890
  H      -7.280724    -10.259447     -1.609098
  H      -7.410116     -8.958214      0.516105
  H      -8.570292     -6.770595      0.577695
  H     -11.285480     -4.570765      0.915526
  H     -10.467137     -3.411844      2.957723
  H      -5.372864     -5.706341      6.941716
  H      -5.040456     -3.955663      6.968414
  H      -4.571663     -4.969216      8.356673
  H      -2.927401     -6.167754      7.003660
  H      -2.406613     -3.963020      8.136931
  H      -2.595313     -3.159518      6.587204
  H      -0.898094     -6.523683      6.816527
  H       1.509513     -6.844358      6.440254
  H       2.869475     -5.829456      8.733657
  H       3.812657     -7.617611     10.166739
  H       5.732581     -8.995283      9.364393
  H       6.690697     -8.569708      7.099906
  H       5.716104     -6.805955      5.643487
  H       2.071168     -2.574139      6.352428
  H      -0.369081     -2.255612      6.651084
  N      -4.394495     -2.592325      4.846875
  N      -4.463789     -1.605343      5.616090
  H      -4.432514     -0.708929      5.097691
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.673393214780
  N      -3.626139     -3.475175      2.160970
  C      -3.513936     -4.444783      1.072877
  C      -3.419998     -5.857952      1.624130
  N      -4.398969     -6.042422      2.718654
  C      -5.790163     -6.180281      2.231833
  C      -6.768776     -5.723180      3.302217
  N      -6.314128     -4.463245      3.899905
  Mo     -4.370980     -4.104407      3.912935
  N      -3.410295     -5.321474      5.176524
  C      -2.962075     -6.599462      4.621915
  C      -4.002020     -7.130060      3.642839
  H      -2.824035     -7.348510      5.420098
  H      -1.979500     -6.502545      4.120312
  H      -4.897738     -7.432274      4.203105
  H      -3.633847     -8.004849      3.075599
  H      -7.754884     -5.609211      2.823378
  H      -6.888949     -6.507098      4.076610
  H      -5.896570     -5.530851      1.353145
  H      -5.994655     -7.218869      1.914794
  H      -2.603805     -4.254418      0.476445
  H      -4.369406     -4.359516      0.368947
  H      -2.420255     -6.002935      2.056324
  H      -3.568206     -6.612160      0.829798
  C      -4.338810     -1.085766      1.899950
  C      -3.219598     -2.117234      1.771765
  C      -1.960330     -1.673895      2.556677
  C      -0.820254     -2.631915      2.356673
  C      -0.617291     -3.695010      3.246338
  C       0.399969     -4.625827      3.033092
  C       1.228353     -4.514054      1.910017
  S       2.514910     -5.713969      1.639490
  C       3.954665     -4.922967      2.318886
  C       5.108606     -5.715466      2.430364
  C       6.280061     -5.173037      2.954524
  C       6.319934     -3.838468      3.370418
  C       5.171467     -3.053934      3.255004
  C       3.990646     -3.586322      2.735236
  C       1.026525     -3.465482      1.001660
  C       0.016150     -2.532281      1.233636
  C      -8.459865     -4.417491      5.204947
  C      -7.350904     -3.622586      4.511843
  C      -7.914661     -2.573334      3.502680
  C      -8.457753     -3.160364      2.233870
  C      -7.607778     -3.358862      1.131146
  C      -8.057021     -3.992433     -0.022964
  C      -9.377027     -4.459739     -0.097301
  S      -9.957824     -5.292386     -1.557936
  C      -9.018100     -6.802733     -1.535980
  C      -8.896099     -7.501029     -2.746971
  C      -8.208437     -8.714007     -2.787733
  C      -7.624395     -9.237987     -1.631006
  C      -7.744204     -8.538602     -0.428025
  C      -8.440476     -7.330586     -0.372636
  C     -10.247420     -4.238151      0.976452
  C      -9.789938     -3.584148      2.123064
  C      -4.673813     -4.931549      7.282361
  C      -3.303542     -5.182410      6.641230
  C      -2.315998     -4.090415      7.075115
  C      -0.851783     -4.329302      6.792837
  C      -0.279152     -5.610594      6.743071
  C       1.086183     -5.793110      6.530621
  C       1.932475     -4.683784      6.393815
  S       3.658326     -4.840052      6.020009
  C       4.219158     -6.162017      7.061254
  C       3.714280     -6.402491      8.348005
  C       4.258376     -7.422878      9.126680
  C       5.318789     -8.197854      8.645936
  C       5.828766     -7.948411      7.369316
  C       5.277632     -6.943592      6.572841
  C       1.379385     -3.397173      6.447326
  C       0.006649     -3.232760      6.628710
  H      -4.707869     -1.039537      2.932574
  H      -3.978805     -0.086995      1.611591
  H      -5.185461     -1.341545      1.248235
  H      -2.924980     -2.156455      0.706439
  H      -2.226136     -1.612256      3.623337
  H      -1.674838     -0.664912      2.219347
  H      -1.252709     -3.790217      4.128240
  H       0.566971     -5.431382      3.748931
  H       5.080793     -6.761345      2.117271
  H       7.168774     -5.801566      3.042042
  H       7.236791     -3.417495      3.784869
  H       5.185492     -2.012563      3.582480
  H       3.095963     -2.967445      2.667033
  H       1.672826     -3.379432      0.126370
  H      -0.129478     -1.711355      0.526412
  H      -9.121759     -3.727987      5.748217
  H      -8.032096     -5.121781      5.932782
  H      -9.078237     -4.986507      4.496882
  H      -6.847588     -3.025535      5.286049
  H      -7.089964     -1.887489      3.260460
  H      -8.692405     -1.991127      4.022372
  H      -6.571473     -3.021742      1.195443
  H      -7.384399     -4.144313     -0.869199
  H      -9.332699     -7.084739     -3.657005
  H      -8.119739     -9.247182     -3.735908
  H      -7.079744    -10.182352     -1.668321
  H      -7.298061     -8.940747      0.483968
  H      -8.536526     -6.795489      0.572223
  H     -11.277931     -4.591272      0.914608
  H     -10.476743     -3.420805      2.956629
  H      -5.391651     -5.700041      6.963104
  H      -5.066259     -3.948290      6.988564
  H      -4.597619     -4.957798      8.379556
  H      -2.943124     -6.150169      7.034313
  H      -2.434050     -3.946066      8.165140
  H      -2.628977     -3.139353      6.618019
  H      -0.908653     -6.493819      6.862258
  H       1.500270     -6.800917      6.471723
  H       2.896647     -5.792310      8.733326
  H       3.856061     -7.606158     10.125140
  H       5.743282     -8.991477      9.262551
  H       6.652473     -8.550388      6.981052
  H       5.659703     -6.761219      5.565820
  H       2.028748     -2.526549      6.344037
  H      -0.412170     -2.223594      6.653912
  N      -4.409255     -2.586160      4.862917
  N      -4.473796     -1.598825      5.631323
  H      -4.446458     -0.701083      5.113464
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.673461314321
  N      -3.635174     -3.486163      2.183650
  C      -3.519687     -4.463370      1.102708
  C      -3.427005     -5.873071      1.662988
  N      -4.408668     -6.050417      2.756351
  C      -5.798038     -6.191082      2.265356
  C      -6.781263     -5.727416      3.328597
  N      -6.328146     -4.465824      3.923152
  Mo     -4.384590     -4.105213      3.938834
  N      -3.424935     -5.312655      5.211312
  C      -2.977176     -6.595305      4.666313
  C      -4.015213     -7.131882      3.688823
  H      -2.841164     -7.338620      5.470204
  H      -1.993594     -6.503350      4.165943
  H      -4.913064     -7.429054      4.248502
  H      -3.646334     -8.010963      3.128518
  H      -7.764147     -5.613079      2.842910
  H      -6.908528     -6.508247      4.104988
  H      -5.900542     -5.547439      1.382001
  H      -6.001213     -7.231865      1.954555
  H      -2.608261     -4.277328      0.507089
  H      -4.373472     -4.383615      0.396096
  H      -2.428121     -6.015886      2.098051
  H      -3.574325     -6.631777      0.872731
  C      -4.336772     -1.093666      1.915285
  C      -3.224491     -2.132055      1.786363
  C      -1.959202     -1.691227      2.563689
  C      -0.823887     -2.654971      2.362597
  C      -0.615995     -3.709998      3.260699
  C       0.394913     -4.647607      3.046555
  C       1.210936     -4.551444      1.913339
  S       2.484577     -5.764558      1.638561
  C       3.940451     -4.984835      2.295543
  C       5.080167     -5.795187      2.421809
  C       6.263651     -5.260936      2.926924
  C       6.329193     -3.917824      3.310415
  C       5.194764     -3.115709      3.179965
  C       4.002594     -3.638921      2.677683
  C       1.003711     -3.511211      0.996462
  C       0.000692     -2.570647      1.229823
  C      -8.478977     -4.413727      5.218548
  C      -7.366403     -3.621976      4.527812
  C      -7.926767     -2.575207      3.513845
  C      -8.461441     -3.165484      2.243009
  C      -7.604413     -3.366087      1.146128
  C      -8.045311     -4.002989     -0.009065
  C      -9.363867     -4.472994     -0.090848
  S      -9.936348     -5.308848     -1.552585
  C      -8.947512     -6.788134     -1.559016
  C      -8.778547     -7.445174     -2.786698
  C      -8.053749     -8.636027     -2.847104
  C      -7.478391     -9.176636     -1.693653
  C      -7.644529     -8.517598     -0.473255
  C      -8.378622     -7.333409     -0.398616
  C     -10.241512     -4.249485      0.976658
  C      -9.792387     -3.590922      2.123963
  C      -4.701959     -4.924034      7.310332
  C      -3.327396     -5.168482      6.675861
  C      -2.349352     -4.069064      7.111185
  C      -0.884537     -4.295750      6.823460
  C      -0.300953     -5.572295      6.779496
  C       1.064241     -5.744609      6.558051
  C       1.899611     -4.629067      6.405138
  S       3.623531     -4.768220      6.016512
  C       4.198397     -6.108171      7.026652
  C       3.730500     -6.352114      8.326891
  C       4.283188     -7.387227      9.079145
  C       5.317010     -8.172877      8.558237
  C       5.791027     -7.919625      7.268469
  C       5.229632     -6.900248      6.497911
  C       1.335230     -3.346816      6.452985
  C      -0.037322     -3.192963      6.644478
  H      -4.707242     -1.048769      2.947671
  H      -3.968212     -0.096343      1.631278
  H      -5.183966     -1.340190      1.260123
  H      -2.934375     -2.177224      0.720010
  H      -2.219504     -1.624289      3.631434
  H      -1.671023     -0.684921      2.220605
  H      -1.245419     -3.793406      4.148213
  H       0.565702     -5.446685      3.768755
  H       5.031645     -6.848096      2.136037
  H       7.141017     -5.902940      3.026719
  H       7.254979     -3.503337      3.711325
  H       5.229470     -2.067278      3.482283
  H       3.119293     -3.005769      2.597127
  H       1.639456     -3.438211      0.112493
  H      -0.149289     -1.756561      0.515496
  H      -9.140750     -3.721519      5.758710
  H      -8.055999     -5.118410      5.948771
  H      -9.096597     -4.982038      4.509203
  H      -6.866078     -3.022487      5.302062
  H      -7.102284     -1.887825      3.275148
  H      -8.708785     -1.994234      4.028304
  H      -6.569070     -3.027194      1.215938
  H      -7.366834     -4.154723     -0.850460
  H      -9.206821     -7.013668     -3.693738
  H      -7.927860     -9.137549     -3.808365
  H      -6.904446    -10.103034     -1.746497
  H      -7.205432     -8.934112      0.435933
  H      -8.511466     -6.829048      0.558725
  H     -11.270899     -4.604884      0.909915
  H     -10.485315     -3.426433      2.952174
  H      -5.414109     -5.697900      6.990869
  H      -5.098698     -3.944157      7.010900
  H      -4.630882     -4.945892      8.407828
  H      -2.962826     -6.132486      7.073681
  H      -2.466852     -3.931206      8.201687
  H      -2.670957     -3.119087      6.659356
  H      -0.922053     -6.459830      6.911284
  H       1.487005     -6.749173      6.504244
  H       2.934493     -5.732756      8.742392
  H       3.909768     -7.574199     10.088169
  H       5.748650     -8.977976      9.154665
  H       6.593580     -8.530046      6.849652
  H       5.581467     -6.714234      5.480580
  H       1.975622     -2.470908      6.337804
  H      -0.465253     -2.187447      6.664766
  N      -4.425961     -2.582398      4.881257
  N      -4.488856     -1.593723      5.647957
  H      -4.470103     -0.696643      5.128462
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.673546526668
  N      -3.631942     -3.494088      2.220289
  C      -3.508533     -4.479146      1.146115
  C      -3.417933     -5.885424      1.715757
  N      -4.407509     -6.055991      2.803491
  C      -5.792155     -6.204138      2.300564
  C      -6.787015     -5.733481      3.349952
  N      -6.339481     -4.469769      3.943846
  Mo     -4.396786     -4.103389      3.973201
  N      -3.440708     -5.297388      5.260329
  C      -2.988863     -6.584593      4.726649
  C      -4.021168     -7.129483      3.748082
  H      -2.855186     -7.320882      5.537517
  H      -2.002898     -6.494453      4.230960
  H      -4.923454     -7.418195      4.305160
  H      -3.651140     -8.014879      3.198449
  H      -7.763567     -5.620370      2.851577
  H      -6.926270     -6.511126      4.127547
  H      -5.887055     -5.568241      1.410724
  H      -5.988442     -7.248703      1.997406
  H      -2.594877     -4.297713      0.553063
  H      -4.359171     -4.404562      0.435495
  H      -2.421669     -6.025275      2.158284
  H      -3.560900     -6.649689      0.929794
  C      -4.320531     -1.097139      1.943809
  C      -3.217079     -2.144514      1.812342
  C      -1.944388     -1.707102      2.580524
  C      -0.811813     -2.672922      2.375484
  C      -0.592599     -3.718439      3.281791
  C       0.413054     -4.660708      3.064993
  C       1.213510     -4.577216      1.920662
  S       2.476646     -5.799359      1.638292
  C       3.949482     -5.026388      2.263028
  C       5.080693     -5.847866      2.392167
  C       6.276542     -5.316069      2.870491
  C       6.361771     -3.967251      3.228318
  C       5.236229     -3.153966      3.092884
  C       4.033390     -3.672903      2.612673
  C       0.995841     -3.545901      0.996071
  C      -0.002269     -2.601747      1.231577
  C      -8.500376     -4.416919      5.219242
  C      -7.383693     -3.624720      4.535599
  C      -7.937880     -2.579487      3.516386
  C      -8.460253     -3.169651      2.239254
  C      -7.595024     -3.364917      1.148651
  C      -8.023379     -4.006081     -0.009516
  C      -9.337352     -4.485943     -0.100023
  S      -9.897631     -5.327014     -1.563206
  C      -8.881396     -6.787669     -1.588550
  C      -8.696688     -7.422564     -2.825745
  C      -7.953088     -8.601262     -2.900323
  C      -7.374965     -9.150885     -1.752830
  C      -7.556337     -8.513344     -0.522417
  C      -8.309097     -7.342185     -0.433763
  C     -10.224250     -4.267069      0.961107
  C      -9.787718     -3.604079      2.109968
  C      -4.739240     -4.909239      7.349670
  C      -3.358414     -5.146976      6.724850
  C      -2.390346     -4.039762      7.163802
  C      -0.925572     -4.253614      6.866360
  C      -0.333879     -5.525858      6.822730
  C       1.029697     -5.690660      6.589081
  C       1.856072     -4.571438      6.421492
  S       3.579322     -4.693441      6.019072
  C       4.156466     -6.064562      6.986628
  C       3.741376     -6.302836      8.305764
  C       4.290023     -7.364265      9.023344
  C       5.270562     -8.180713      8.447983
  C       5.693953     -7.932860      7.139795
  C       5.133561     -6.887736      6.403614
  C       1.283147     -3.292377      6.468034
  C      -0.087649     -3.145861      6.673808
  H      -4.693893     -1.055815      2.976176
  H      -3.942110     -0.100682      1.666906
  H      -5.167640     -1.333199      1.283238
  H      -2.935227     -2.195431      0.744212
  H      -2.197545     -1.637578      3.649916
  H      -1.656072     -0.702481      2.232594
  H      -1.214776     -3.789526      4.175381
  H       0.591977     -5.451953      3.793663
  H       5.016410     -6.905965      2.129746
  H       7.147205     -5.965800      2.972605
  H       7.296189     -3.556015      3.611754
  H       5.287089     -2.100572      3.374502
  H       3.159060     -3.029422      2.522742
  H       1.618481     -3.484334      0.102802
  H      -0.160973     -1.795375      0.510569
  H      -9.167612     -3.724235      5.752341
  H      -8.083313     -5.119482      5.955011
  H      -9.111522     -4.988635      4.506799
  H      -6.891162     -3.022413      5.312910
  H      -7.112002     -1.890490      3.286501
  H      -8.726196     -2.000659      4.023166
  H      -6.562610     -3.019170      1.225567
  H      -7.338261     -4.151036     -0.846210
  H      -9.128572     -6.984926     -3.728220
  H      -7.813535     -9.085200     -3.868953
  H      -6.787166    -10.068318     -1.816931
  H      -7.114940     -8.937353      0.382433
  H      -8.454367     -6.854657      0.530017
  H     -11.250305     -4.630371      0.888676
  H     -10.488124     -3.443216      2.932170
  H      -5.443797     -5.690922      7.031387
  H      -5.141034     -3.933998      7.040621
  H      -4.675955     -4.923730      8.447825
  H      -2.991198     -6.106606      7.129605
  H      -2.505566     -3.913996      8.254848
  H      -2.721398     -3.090508      6.721414
  H      -0.947489     -6.416966      6.965690
  H       1.458024     -6.692927      6.538785
  H       2.988870     -5.658258      8.762908
  H       3.957349     -7.547999     10.047037
  H       5.699779     -9.006173      9.017787
  H       6.454934     -8.566731      6.679179
  H       5.441758     -6.705176      5.372152
  H       1.915977     -2.412024      6.339157
  H      -0.522140     -2.143138      6.692875
  N      -4.448942     -2.576428      4.907900
  N      -4.518267     -1.590419      5.679277
  H      -4.518453     -0.695155      5.160512
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.673651851798
  N      -3.633433     -3.508840      2.247524
  C      -3.499516     -4.501140      1.180485
  C      -3.413618     -5.903756      1.759684
  N      -4.411774     -6.066511      2.840798
  C      -5.792963     -6.216097      2.328012
  C      -6.795858     -5.738863      3.366901
  N      -6.349508     -4.473959      3.960854
  Mo     -4.407392     -4.108301      4.000068
  N      -3.458687     -5.294221      5.299887
  C      -3.006448     -6.585766      4.776259
  C      -4.034489     -7.134623      3.795509
  H      -2.878021     -7.317080      5.592547
  H      -2.017725     -6.499654      4.285585
  H      -4.941058     -7.415642      4.349457
  H      -3.664779     -8.025479      3.254590
  H      -7.767836     -5.625423      2.858660
  H      -6.944669     -6.513632      4.145751
  H      -5.880380     -5.584902      1.433997
  H      -5.987144     -7.262280      2.029338
  H      -2.580747     -4.323382      0.594404
  H      -4.344013     -4.430395      0.462323
  H      -2.420682     -6.041377      2.210351
  H      -3.551160     -6.673160      0.977564
  C      -4.312718     -1.109965      1.964399
  C      -3.214661     -2.162859      1.831657
  C      -1.936163     -1.729290      2.592745
  C      -0.809646     -2.701628      2.386692
  C      -0.586327     -3.739218      3.300930
  C       0.411151     -4.689714      3.082355
  C       1.199308     -4.622281      1.928438
  S       2.449037     -5.857243      1.642710
  C       3.935613     -5.090094      2.242425
  C       5.057823     -5.922516      2.380609
  C       6.263447     -5.395546      2.840871
  C       6.366706     -4.041336      3.172064
  C       5.250011     -3.217284      3.027518
  C       4.038335     -3.731308      2.564634
  C       0.978296     -3.598251      0.996605
  C      -0.011362     -2.645749      1.233862
  C      -8.520180     -4.410055      5.220626
  C      -7.395325     -3.623880      4.543109
  C      -7.936226     -2.578461      3.517267
  C      -8.453258     -3.173161      2.240918
  C      -7.581106     -3.380449      1.158296
  C      -8.004843     -4.025474      0.001307
  C      -9.320840     -4.498750     -0.094438
  S      -9.879366     -5.341559     -1.556023
  C      -8.819368     -6.769597     -1.604098
  C      -8.596701     -7.365663     -2.854569
  C      -7.822274     -8.522870     -2.947106
  C      -7.250034     -9.087994     -1.804688
  C      -7.468789     -8.488548     -0.560930
  C      -8.254012     -7.340646     -0.453958
  C     -10.213955     -4.269205      0.959132
  C      -9.782028     -3.600810      2.105943
  C      -4.773743     -4.906572      7.379004
  C      -3.387133     -5.136263      6.764259
  C      -2.430235     -4.019336      7.203077
  C      -0.965010     -4.218283      6.899428
  C      -0.361014     -5.484177      6.855436
  C       1.002189     -5.636362      6.612863
  C       1.815900     -4.510014      6.436142
  S       3.536397     -4.611430      6.016081
  C       4.131062     -6.002851      6.943426
  C       3.747104     -6.261588      8.267824
  C       4.307889     -7.337334      8.954161
  C       5.270562     -8.147365      8.341702
  C       5.663434     -7.878969      7.028335
  C       5.089994     -6.819308      6.323485
  C       1.230864     -3.236639      6.484009
  C      -0.139195     -3.102912      6.699049
  H      -4.683784     -1.065726      2.997211
  H      -3.930464     -0.115570      1.685547
  H      -5.162351     -1.343372      1.305967
  H      -2.939495     -2.218701      0.762213
  H      -2.185377     -1.655643      3.662692
  H      -1.643816     -0.727300      2.240416
  H      -1.200079     -3.797921      4.200977
  H       0.592509     -5.475525      3.815746
  H       4.979314     -6.984604      2.139204
  H       7.127436     -6.053352      2.949868
  H       7.308428     -3.634140      3.541740
  H       5.314769     -2.159534      3.289036
  H       3.171581     -3.079195      2.467154
  H       1.591022     -3.549689      0.095591
  H      -0.173657     -1.845851      0.506546
  H      -9.189366     -3.713597      5.746281
  H      -8.111552     -5.111600      5.962257
  H      -9.127811     -4.982330      4.505561
  H      -6.906225     -3.021868      5.323013
  H      -7.104467     -1.895627      3.290025
  H      -8.724131     -1.992048      4.015920
  H      -6.547067     -3.040361      1.240588
  H      -7.314545     -4.178185     -0.829931
  H      -9.023661     -6.915057     -3.752748
  H      -7.653126     -8.976405     -3.925530
  H      -6.637628     -9.987868     -1.882602
  H      -7.032627     -8.925553      0.340011
  H      -8.430433     -6.884555      0.520962
  H     -11.241169     -4.628629      0.882723
  H     -10.487038     -3.430900      2.922383
  H      -5.469118     -5.696788      7.062299
  H      -5.182255     -3.937317      7.059453
  H      -4.717562     -4.912056      8.477687
  H      -3.014947     -6.091093      7.176172
  H      -2.543673     -3.897216      8.294808
  H      -2.772190     -3.073098      6.762473
  H      -0.964523     -6.381104      7.003761
  H       1.438943     -6.634662      6.561558
  H       3.009196     -5.621940      8.753968
  H       3.999369     -7.537058      9.982273
  H       5.709854     -8.983834      8.887195
  H       6.410721     -8.506941      6.539040
  H       5.373200     -6.619926      5.288196
  H       1.853593     -2.350388      6.346304
  H      -0.583196     -2.104678      6.718767
  N      -4.467844     -2.576405      4.926703
  N      -4.547511     -1.586918      5.693329
  H      -4.542310     -0.694495      5.169318
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.673799267593
  N      -3.615370     -3.522430      2.280760
  C      -3.463799     -4.519233      1.218644
  C      -3.387896     -5.919443      1.804460
  N      -4.402152     -6.076119      2.870923
  C      -5.777562     -6.221718      2.340303
  C      -6.791605     -5.739361      3.366093
  N      -6.345470     -4.476026      3.964856
  Mo     -4.404803     -4.117500      4.026501
  N      -3.477323     -5.303635      5.342303
  C      -3.023230     -6.597244      4.825619
  C      -4.042558     -7.143518      3.834208
  H      -2.905854     -7.327835      5.644028
  H      -2.028727     -6.512483      4.346326
  H      -4.956857     -7.416021      4.379321
  H      -3.673357     -8.039089      3.301241
  H      -7.757586     -5.623270      2.847099
  H      -6.951457     -6.512125      4.144863
  H      -5.852058     -5.590668      1.444958
  H      -5.970885     -7.267392      2.040522
  H      -2.535333     -4.343210      0.647355
  H      -4.296860     -4.447753      0.487358
  H      -2.402000     -6.055992      2.269965
  H      -3.513832     -6.692467      1.023958
  C      -4.287753     -1.122582      1.994016
  C      -3.191883     -2.178511      1.860652
  C      -1.909291     -1.749452      2.616950
  C      -0.790526     -2.729514      2.410106
  C      -0.569518     -3.764121      3.327880
  C       0.418431     -4.723799      3.106264
  C       1.201278     -4.666932      1.947679
  S       2.438314     -5.913189      1.659239
  C       3.936777     -5.143829      2.230143
  C       5.063634     -5.973800      2.342736
  C       6.276919     -5.446738      2.785290
  C       6.382890     -4.094164      3.121137
  C       5.261471     -3.272099      3.002162
  C       4.042853     -3.787765      2.559708
  C       0.984780     -3.644078      1.013766
  C       0.003592     -2.683062      1.253199
  C      -8.529058     -4.402235      5.204836
  C      -7.394091     -3.622099      4.536939
  C      -7.914583     -2.575735      3.503243
  C      -8.426784     -3.171394      2.225835
  C      -7.547796     -3.391030      1.151062
  C      -7.969914     -4.033183     -0.008374
  C      -9.290834     -4.492357     -0.111705
  S      -9.853429     -5.323337     -1.578720
  C      -8.802782     -6.756515     -1.632009
  C      -8.593564     -7.353864     -2.885259
  C      -7.827722     -8.515383     -2.985989
  C      -7.250795     -9.084516     -1.848831
  C      -7.456460     -8.484024     -0.603315
  C      -8.234133     -7.331870     -0.487600
  C     -10.188535     -4.253558      0.935961
  C      -9.758375     -3.587242      2.084446
  C      -4.818713     -4.921624      7.402610
  C      -3.422042     -5.139581      6.807123
  C      -2.480791     -4.010803      7.251928
  C      -1.013874     -4.186714      6.945849
  C      -0.391297     -5.442311      6.895710
  C       0.973178     -5.573465      6.650206
  C       1.768490     -4.434886      6.476957
  S       3.486135     -4.504829      6.042739
  C       4.104573     -5.924911      6.909535
  C       3.747973     -6.226216      8.231877
  C       4.326819     -7.319886      8.874616
  C       5.279692     -8.105907      8.219614
  C       5.644289     -7.795573      6.907999
  C       5.053320     -6.716812      6.247526
  C       1.166093     -3.171243      6.533911
  C      -0.204268     -3.058778      6.751082
  H      -4.654305     -1.071490      3.026877
  H      -3.907584     -0.130379      1.707691
  H      -5.140343     -1.360815      1.342902
  H      -2.923641     -2.237425      0.789967
  H      -2.157794     -1.672593      3.686619
  H      -1.611206     -0.749894      2.262447
  H      -1.176198     -3.812341      4.232989
  H       0.596776     -5.509651      3.839944
  H       4.983804     -7.033884      2.093762
  H       7.145287     -6.102780      2.873503
  H       7.330838     -3.687155      3.475077
  H       5.327032     -2.215887      3.268891
  H       3.172431     -3.138011      2.485177
  H       1.594050     -3.603153      0.109732
  H      -0.157153     -1.885369      0.523389
  H      -9.203821     -3.703182      5.719010
  H      -8.129352     -5.099729      5.955094
  H      -9.129001     -4.978165      4.486526
  H      -6.909930     -3.022975      5.322154
  H      -7.072689     -1.904283      3.280415
  H      -8.699450     -1.977218      3.992463
  H      -6.510419     -3.062218      1.240747
  H      -7.274982     -4.194946     -0.834636
  H      -9.025563     -6.901727     -3.779601
  H      -7.669891     -8.969105     -3.965768
  H      -6.644490     -9.987269     -1.932071
  H      -7.016634     -8.923119      0.293979
  H      -8.401340     -6.878065      0.490297
  H     -11.218859     -4.603366      0.853089
  H     -10.466556     -3.408199      2.896396
  H      -5.499235     -5.724342      7.086259
  H      -5.236317     -3.961759      7.066598
  H      -4.775537     -4.913289      8.502339
  H      -3.044479     -6.089466      7.227539
  H      -2.594965     -3.893854      8.345613
  H      -2.836798     -3.067880      6.811338
  H      -0.980207     -6.349134      7.037582
  H       1.421719     -6.565227      6.591112
  H       3.017974     -5.606248      8.752550
  H       4.039901     -7.551328      9.901966
  H       5.733725     -8.956205      8.730636
  H       6.384254     -8.403343      6.385038
  H       5.315607     -6.483434      5.214058
  H       1.775035     -2.275965      6.395979
  H      -0.661310     -2.067452      6.778985
  N      -4.475299     -2.584427      4.950116
  N      -4.575057     -1.592071      5.711673
  H      -4.561499     -0.702048      5.181419
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.674091390895
  N      -3.592206     -3.541448      2.333693
  C      -3.425986     -4.544880      1.278476
  C      -3.365337     -5.942192      1.871994
  N      -4.398847     -6.088833      2.921090
  C      -5.765793     -6.230758      2.367240
  C      -6.794774     -5.739112      3.373822
  N      -6.349112     -4.477638      3.977001
  Mo     -4.408911     -4.127915      4.069358
  N      -3.510444     -5.313125      5.405553
  C      -3.055225     -6.610684      4.900150
  C      -4.062399     -7.154440      3.895229
  H      -2.953089     -7.339237      5.722320
  H      -2.053407     -6.530620      4.435549
  H      -4.987152     -7.416314      4.427554
  H      -3.692487     -8.055892      3.373038
  H      -7.751329     -5.618110      2.839041
  H      -6.971629     -6.507966      4.152781
  H      -5.822814     -5.602267      1.468744
  H      -5.957764     -7.276733      2.068399
  H      -2.487907     -4.374296      0.721568
  H      -4.247228     -4.472054      0.534188
  H      -2.388183     -6.080392      2.354718
  H      -3.480611     -6.718547      1.093178
  C      -4.250017     -1.138499      2.038565
  C      -3.160158     -2.201337      1.907281
  C      -1.873326     -1.777104      2.658612
  C      -0.761786     -2.764879      2.451764
  C      -0.542163     -3.794978      3.374591
  C       0.433786     -4.766416      3.149016
  C       1.207483     -4.724751      1.982968
  S       2.423786     -5.990059      1.687453
  C       3.945963     -5.227878      2.205134
  C       5.072338     -6.062333      2.274255
  C       6.302808     -5.542067      2.675030
  C       6.426401     -4.191750      3.012476
  C       5.305371     -3.364834      2.936699
  C       4.070396     -3.874538      2.536046
  C       0.994672     -3.703854      1.046202
  C       0.024786     -2.731541      1.288904
  C      -8.548454     -4.392351      5.189594
  C      -7.401957     -3.618460      4.534438
  C      -7.901364     -2.572290      3.492052
  C      -8.400832     -3.168006      2.209545
  C      -7.510284     -3.392639      1.145330
  C      -7.922388     -4.032378     -0.019645
  C      -9.244390     -4.485804     -0.137378
  S      -9.799768     -5.308963     -1.612399
  C      -8.746975     -6.739369     -1.673507
  C      -8.547345     -7.335356     -2.929458
  C      -7.779736     -8.494705     -3.039175
  C      -7.191115     -9.063249     -1.907887
  C      -7.387480     -8.464237     -0.660263
  C      -8.167870     -7.314760     -0.535500
  C     -10.152062     -4.243863      0.900758
  C      -9.732313     -3.578639      2.054105
  C      -4.889870     -4.943594      7.441337
  C      -3.480725     -5.145160      6.870213
  C      -2.561221     -4.003327      7.327118
  C      -1.093043     -4.148364      7.013802
  C      -0.445492     -5.390754      6.954657
  C       0.919258     -5.494078      6.695836
  C       1.688097     -4.338665      6.515833
  S       3.398858     -4.366060      6.052497
  C       4.053451     -5.812287      6.846955
  C       3.753269     -6.147273      8.174976
  C       4.356313     -7.258386      8.763810
  C       5.277344     -8.028341      8.047716
  C       5.584624     -7.685029      6.730089
  C       4.968709     -6.588137      6.123894
  C       1.061786     -3.087603      6.586117
  C      -0.307814     -3.003668      6.817383
  H      -4.613349     -1.080138      3.071550
  H      -3.866060     -0.149798      1.746425
  H      -5.105367     -1.376256      1.391931
  H      -2.897342     -2.266328      0.835990
  H      -2.120314     -1.696021      3.728133
  H      -1.570382     -0.780106      2.300748
  H      -1.140622     -3.826860      4.285944
  H       0.609502     -5.551605      3.883899
  H       4.979553     -7.120383      2.022269
  H       7.170802     -6.201851      2.728879
  H       7.387922     -3.790182      3.333693
  H       5.383853     -2.310237      3.204888
  H       3.200418     -3.221296      2.497067
  H       1.596730     -3.673974      0.136687
  H      -0.135324     -1.937612      0.555121
  H      -9.229402     -3.689955      5.690461
  H      -8.159885     -5.085955      5.949170
  H      -9.139111     -4.971742      4.466672
  H      -6.925988     -3.021677      5.326028
  H      -7.051000     -1.908922      3.278585
  H      -8.687241     -1.965971      3.970145
  H      -6.472555     -3.068556      1.246579
  H      -7.219134     -4.196889     -0.838209
  H      -8.988826     -6.884242     -3.819525
  H      -7.630318     -8.947085     -4.020649
  H      -6.582598     -9.963657     -1.997299
  H      -6.938614     -8.901980      0.233049
  H      -8.328937     -6.864665      0.444892
  H     -11.182836     -4.589677      0.806435
  H     -10.448299     -3.395977      2.858396
  H      -5.552842     -5.759447      7.121753
  H      -5.316152     -3.993298      7.089119
  H      -4.864182     -4.923541      8.541651
  H      -3.096248     -6.088920      7.299052
  H      -2.675533     -3.901339      8.422632
  H      -2.935341     -3.062889      6.895539
  H      -1.014376     -6.310020      7.096951
  H       1.385120     -6.477156      6.628087
  H       3.048705     -5.540068      8.743168
  H       4.114062     -7.515466      9.796407
  H       5.751026     -8.892237      8.516417
  H       6.298731     -8.280151      6.159287
  H       5.185834     -6.328545      5.086123
  H       1.650675     -2.179942      6.442781
  H      -0.783797     -2.021817      6.854737
  N      -4.489839     -2.592637      4.987999
  N      -4.605319     -1.598826      5.745922
  H      -4.580069     -0.709953      5.212158
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.675110729871
  N      -3.541642     -3.576310      2.430248
  C      -3.354868     -4.584373      1.382195
  C      -3.322566     -5.979496      1.979512
  N      -4.388155     -6.115462      2.996526
  C      -5.738189     -6.248100      2.400588
  C      -6.793619     -5.746811      3.374746
  N      -6.352018     -4.490070      3.989838
  Mo     -4.412491     -4.156523      4.141528
  N      -3.570670     -5.349229      5.505731
  C      -3.107255     -6.647320      5.015286
  C      -4.088714     -7.183461      3.980030
  H      -3.034377     -7.377278      5.838671
  H      -2.090761     -6.572964      4.581192
  H      -5.031105     -7.438688      4.483622
  H      -3.709912     -8.087369      3.469301
  H      -7.733290     -5.615049      2.813067
  H      -6.998644     -6.512934      4.149154
  H      -5.763616     -5.619382      1.500811
  H      -5.929100     -7.292841      2.096286
  H      -2.400663     -4.421577      0.851072
  H      -4.155097     -4.504943      0.615654
  H      -2.361327     -6.123371      2.491057
  H      -3.419472     -6.755952      1.198423
  C      -4.167581     -1.164526      2.127506
  C      -3.091140     -2.241505      2.002910
  C      -1.797781     -1.829909      2.752119
  C      -0.700191     -2.834681      2.545489
  C      -0.492925     -3.862465      3.473976
  C       0.458878     -4.856817      3.243901
  C       1.222155     -4.839168      2.070450
  S       2.388713     -6.147051      1.754655
  C       3.957690     -5.430274      2.199842
  C       5.075019     -6.272072      2.107143
  C       6.341348     -5.790807      2.433422
  C       6.512030     -4.471144      2.858861
  C       5.399845     -3.637889      2.949385
  C       4.127814     -4.109243      2.623669
  C       1.026931     -3.815299      1.132481
  C       0.079465     -2.821598      1.377311
  C      -8.575812     -4.398370      5.156411
  C      -7.412328     -3.626142      4.529518
  C      -7.881589     -2.569870      3.485852
  C      -8.357737     -3.151339      2.187834
  C      -7.446385     -3.373108      1.141125
  C      -7.838430     -3.997520     -0.038978
  C      -9.161219     -4.439632     -0.190074
  S      -9.697095     -5.241012     -1.684888
  C      -8.659636     -6.682826     -1.747014
  C      -8.478015     -7.288080     -3.002539
  C      -7.724473     -8.455223     -3.114156
  C      -7.129014     -9.022823     -1.983831
  C      -7.307601     -8.415871     -0.736742
  C      -8.076216     -7.259165     -0.610123
  C     -10.088094     -4.200533      0.830380
  C      -9.688324     -3.549948      1.999876
  C      -5.013650     -5.033748      7.506744
  C      -3.584408     -5.184543      6.970025
  C      -2.718152     -4.009971      7.446088
  C      -1.249449     -4.087280      7.115138
  C      -0.546521     -5.299322      7.039151
  C       0.815368     -5.340539      6.741023
  C       1.522852     -4.149195      6.534204
  S       3.212482     -4.086075      6.007372
  C       3.959739     -5.538341      6.700574
  C       3.734830     -5.939345      8.025403
  C       4.399398     -7.054604      8.534109
  C       5.306665     -7.762056      7.739583
  C       5.538447     -7.351057      6.426096
  C       4.860952     -6.249050      5.899439
  C       0.841346     -2.928065      6.619223
  C      -0.524522     -2.907665      6.893509
  H      -4.523945     -1.088559      3.160767
  H      -3.772088     -0.185370      1.822830
  H      -5.029700     -1.396682      1.488986
  H      -2.828632     -2.315098      0.931504
  H      -2.042644     -1.742304      3.823089
  H      -1.483353     -0.837862      2.391123
  H      -1.079239     -3.865948      4.392745
  H       0.624720     -5.644117      3.980924
  H       4.947110     -7.306099      1.783322
  H       7.200702     -6.457301      2.361886
  H       7.502181     -4.098992      3.121099
  H       5.514594     -2.608761      3.290561
  H       3.264137     -3.454402      2.724640
  H       1.621576     -3.802325      0.217638
  H      -0.069714     -2.028901      0.640247
  H      -9.263032     -3.695255      5.647093
  H      -8.203790     -5.096202      5.919815
  H      -9.154862     -4.973004      4.420498
  H      -6.951664     -3.039141      5.337096
  H      -7.021485     -1.911202      3.295809
  H      -8.671342     -1.961402      3.954318
  H      -6.408902     -3.058855      1.268297
  H      -7.119611     -4.159797     -0.843028
  H      -8.923888     -6.837965     -3.891477
  H      -7.591876     -8.915436     -4.095357
  H      -6.529076     -9.928331     -2.074501
  H      -6.854040     -8.851105      0.156611
  H      -8.224176     -6.804962      0.370705
  H     -11.118879     -4.537156      0.709605
  H     -10.419487     -3.369799      2.790447
  H      -5.638584     -5.873369      7.173681
  H      -5.465734     -4.100216      7.139481
  H      -5.015556     -5.008430      8.607545
  H      -3.173135     -6.113717      7.406171
  H      -2.833515     -3.931389      8.543585
  H      -3.132404     -3.079364      7.031274
  H      -1.068867     -6.244052      7.196479
  H       1.323236     -6.302020      6.658878
  H       3.039516     -5.381861      8.652272
  H       4.216498     -7.364972      9.564345
  H       5.829076     -8.629755      8.145374
  H       6.239819     -7.897590      5.794884
  H       5.021368     -5.938180      4.865543
  H       1.382256     -1.996243      6.442733
  H      -1.047399     -1.950085      6.932811
  N      -4.515221     -2.620815      5.056591
  N      -4.655251     -1.623601      5.803317
  H      -4.609187     -0.737650      5.270015
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.673648571205
  N      -3.513261     -3.611174      2.499034
  C      -3.316544     -4.628142      1.461453
  C      -3.306232     -6.018705      2.067768
  N      -4.391528     -6.140875      3.064632
  C      -5.730624     -6.264992      2.443543
  C      -6.800300     -5.750418      3.394771
  N      -6.359599     -4.493944      4.010347
  Mo     -4.420116     -4.176083      4.198075
  N      -3.617598     -5.370232      5.584037
  C      -3.152895     -6.672076      5.108936
  C      -4.117845     -7.206908      4.056937
  H      -3.100787     -7.398925      5.936363
  H      -2.127748     -6.606534      4.694576
  H      -5.071506     -7.455873      4.542070
  H      -3.733793     -8.114301      3.556685
  H      -7.728456     -5.612545      2.815676
  H      -7.024764     -6.510545      4.169384
  H      -5.733468     -5.640128      1.540744
  H      -5.925495     -7.309525      2.140126
  H      -2.351852     -4.476220      0.946423
  H      -4.102451     -4.546961      0.680268
  H      -2.356110     -6.164864      2.598682
  H      -3.392742     -6.799281      1.289840
  C      -4.105555     -1.191341      2.183879
  C      -3.044124     -2.283450      2.067979
  C      -1.745649     -1.882116      2.816185
  C      -0.656562     -2.899310      2.618396
  C      -0.460538     -3.918266      3.558597
  C       0.474708     -4.929610      3.335979
  C       1.233724     -4.937817      2.160409
  S       2.362645     -6.280019      1.847250
  C       3.959762     -5.601604      2.250062
  C       5.057499     -6.456347      2.079464
  C       6.344370     -6.006884      2.364324
  C       6.556950     -4.705757      2.826809
  C       5.464389     -3.860936      2.998168
  C       4.170687     -4.300270      2.713571
  C       1.053939     -3.919104      1.213292
  C       0.121378     -2.909055      1.448988
  C      -8.597335     -4.388559      5.147467
  C      -7.422667     -3.622471      4.534124
  C      -7.872993     -2.564646      3.484251
  C      -8.330676     -3.142058      2.177733
  C      -7.402851     -3.367901      1.146290
  C      -7.778302     -3.986702     -0.041881
  C      -9.101086     -4.420188     -0.217673
  S      -9.620136     -5.209776     -1.724871
  C      -8.568641     -6.641116     -1.801392
  C      -8.372066     -7.227089     -3.063872
  C      -7.605822     -8.384802     -3.186382
  C      -7.010651     -8.961040     -2.058830
  C      -7.204307     -8.373846     -0.804108
  C      -7.986772     -7.227710     -0.667250
  C     -10.043445     -4.177825      0.787311
  C      -9.660000     -3.532079      1.965589
  C      -5.099376     -5.096620      7.565821
  C      -3.659202     -5.209003      7.047942
  C      -2.831468     -4.011088      7.534019
  C      -1.366571     -4.034512      7.181159
  C      -0.617759     -5.218901      7.094594
  C       0.737911     -5.207862      6.761114
  C       1.391076     -3.989181      6.526760
  S       3.056277     -3.850749      5.944551
  C       3.876311     -5.312130      6.527225
  C       3.751760     -5.759568      7.850822
  C       4.464535     -6.881454      8.271286
  C       5.321439     -7.548290      7.388651
  C       5.454225     -7.089683      6.077248
  C       4.727137     -5.980622      5.638136
  C       0.663679     -2.795360      6.622887
  C      -0.694978     -2.828477      6.933926
  H      -4.464333     -1.104107      3.215039
  H      -3.693570     -0.220490      1.876091
  H      -4.969070     -1.411600      1.543627
  H      -2.780090     -2.367369      0.997200
  H      -1.991096     -1.785999      3.887274
  H      -1.420355     -0.895836      2.449670
  H      -1.042285     -3.896980      4.479433
  H       0.631209     -5.712302      4.080776
  H       4.897601     -7.476217      1.726887
  H       7.187254     -6.684255      2.234150
  H       7.563636     -4.357821      3.057710
  H       5.611955     -2.847378      3.371130
  H       3.322501     -3.639206      2.883870
  H       1.645630     -3.925022      0.296839
  H      -0.017905     -2.122482      0.703645
  H      -9.285371     -3.681167      5.630894
  H      -8.236446     -5.087858      5.914653
  H      -9.172141     -4.960724      4.406198
  H      -6.970759     -3.037217      5.347722
  H      -7.008385     -1.907528      3.307922
  H      -8.667692     -1.955021      3.942592
  H      -6.365786     -3.061143      1.292619
  H      -7.046459     -4.151780     -0.833242
  H      -8.815556     -6.768174     -3.950045
  H      -7.462352     -8.830561     -4.173586
  H      -6.398870     -9.858032     -2.158246
  H      -6.750941     -8.815553      0.086984
  H      -8.145326     -6.788220      0.318474
  H     -11.073885     -4.507781      0.647605
  H     -10.403602     -3.349842      2.743952
  H      -5.698189     -5.951812      7.224015
  H      -5.570886     -4.175329      7.190905
  H      -5.117525     -5.070406      8.666653
  H      -3.227495     -6.126998      7.487620
  H      -2.941142     -3.951622      8.632928
  H      -3.278538     -3.089126      7.136857
  H      -1.098502     -6.182911      7.270303
  H       1.281584     -6.149168      6.670431
  H       3.094954     -5.233367      8.543609
  H       4.359981     -7.229937      9.300354
  H       5.882553     -8.421528      7.725525
  H       6.114883     -7.605123      5.378830
  H       4.812028     -5.635000      4.606420
  H       1.161469     -1.844532      6.420250
  H      -1.256296     -1.893062      6.974963
  N      -4.533599     -2.635882      5.104069
  N      -4.685064     -1.635083      5.841976
  H      -4.624238     -0.750924      5.310340
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.674824445259
  N      -3.500849     -3.610658      2.494734
  C      -3.306130     -4.624773      1.453812
  C      -3.298012     -6.016941      2.056529
  N      -4.384214     -6.140167      3.052125
  C      -5.723103     -6.260651      2.430093
  C      -6.791539     -5.747004      3.383211
  N      -6.348310     -4.491704      4.000398
  Mo     -4.408716     -4.178556      4.190785
  N      -3.613828     -5.379783      5.575845
  C      -3.149570     -6.680681      5.097343
  C      -4.113164     -7.210346      4.041071
  H      -3.100278     -7.411109      5.922010
  H      -2.123027     -6.614437      4.684955
  H      -5.067775     -7.460219      4.523889
  H      -3.729171     -8.116316      3.538182
  H      -7.720873     -5.608038      2.806421
  H      -7.013789     -6.507592      4.157896
  H      -5.725175     -5.632675      1.529354
  H      -5.919537     -7.303818      2.123043
  H      -2.341543     -4.472278      0.938773
  H      -4.092254     -4.539687      0.673455
  H      -2.348676     -6.165385      2.588181
  H      -3.384236     -6.795555      1.276790
  C      -4.101063     -1.193048      2.182138
  C      -3.034830     -2.280600      2.066993
  C      -1.739601     -1.877382      2.818076
  C      -0.649511     -2.891982      2.614482
  C      -0.453852     -3.920017      3.545252
  C       0.481724     -4.929000      3.312615
  C       1.241721     -4.924580      2.137573
  S       2.374434     -6.259426      1.809844
  C       3.970950     -5.572090      2.198082
  C       5.075054     -6.407766      1.978727
  C       6.362104     -5.951994      2.251222
  C       6.569114     -4.663016      2.749557
  C       5.470578     -3.837306      2.970057
  C       4.176232     -4.283307      2.698352
  C       1.062794     -3.895974      1.201229
  C       0.129480     -2.889181      1.446213
  C      -8.583036     -4.387151      5.144544
  C      -7.410224     -3.620689      4.528471
  C      -7.861378     -2.561923      3.480846
  C      -8.323273     -3.139091      2.176185
  C      -7.397638     -3.366432      1.143084
  C      -7.776783     -3.983299     -0.044779
  C      -9.101063     -4.413237     -0.217884
  S      -9.625003     -5.199516     -1.724980
  C      -8.590315     -6.643225     -1.792603
  C      -8.418893     -7.250220     -3.049116
  C      -7.665058     -8.416437     -3.166519
  C      -7.057028     -8.981419     -2.039574
  C      -7.226437     -8.374073     -0.791125
  C      -7.996944     -7.218858     -0.658719
  C     -10.040753     -4.169992      0.789128
  C      -9.653756     -3.526158      1.967342
  C      -5.103843     -5.109005      7.550581
  C      -3.660616     -5.220054      7.040145
  C      -2.834250     -4.023473      7.532672
  C      -1.368401     -4.045978      7.183347
  C      -0.621605     -5.232144      7.098906
  C       0.735587     -5.224129      6.772550
  C       1.391874     -4.006549      6.540948
  S       3.061677     -3.876417      5.971366
  C       3.869696     -5.332004      6.586067
  C       3.726978     -5.755814      7.915646
  C       4.428411     -6.874262      8.363850
  C       5.291393     -7.561548      7.502756
  C       5.441352     -7.126809      6.185170
  C       4.726072     -6.021210      5.718748
  C       0.667721     -2.810537      6.634780
  C      -0.693125     -2.840411      6.940302
  H      -4.458630     -1.104769      3.213573
  H      -3.694491     -0.220963      1.870888
  H      -4.964540     -1.419499      1.544429
  H      -2.768832     -2.361548      0.996628
  H      -1.986014     -1.786304      3.889180
  H      -1.416692     -0.888432      2.456289
  H      -1.033689     -3.905429      4.467357
  H       0.638326     -5.719499      4.049172
  H       4.919905     -7.418035      1.597482
  H       7.209593     -6.615272      2.083467
  H       7.576279     -4.310166      2.971102
  H       5.613748     -2.833868      3.371085
  H       3.323826     -3.638185      2.908209
  H       1.656242     -3.891438      0.285843
  H      -0.009690     -2.095333      0.708561
  H      -9.270801     -3.680400      5.629108
  H      -8.218735     -5.085204      5.911272
  H      -9.158727     -4.960668      4.405166
  H      -6.956237     -3.037066      5.341806
  H      -6.995838     -1.907031      3.301831
  H      -8.653097     -1.950173      3.941752
  H      -6.359683     -3.061918      1.287480
  H      -7.047171     -4.149885     -0.837917
  H      -8.872294     -6.800708     -3.935389
  H      -7.541747     -8.878255     -4.149118
  H      -6.454099     -9.884989     -2.135238
  H      -6.763435     -8.806245      0.099960
  H      -8.137349     -6.765046      0.323535
  H     -11.072272     -4.497156      0.650594
  H     -10.395037     -3.342492      2.747715
  H      -5.700028     -5.965211      7.205889
  H      -5.574448     -4.188462      7.172858
  H      -5.127383     -5.081742      8.651437
  H      -3.229833     -6.138045      7.480391
  H      -2.945786     -3.967758      8.630755
  H      -3.280869     -3.100850      7.138482
  H      -1.104992     -6.195400      7.272278
  H       1.277880     -6.166865      6.685821
  H       3.064888     -5.214244      8.591647
  H       4.309848     -7.203800      9.397660
  H       5.843593     -8.432082      7.860911
  H       6.106129     -7.658615      5.502777
  H       4.825185     -5.695403      4.682401
  H       1.170493     -1.861387      6.436074
  H      -1.251965     -1.903009      6.981389
  N      -4.520750     -2.640249      5.100159
  N      -4.674350     -1.640990      5.839725
  H      -4.596685     -0.754719      5.312341
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.675332025666
  N      -3.526842     -3.603615      2.479046
  C      -3.337206     -4.619634      1.440026
  C      -3.319331     -6.010683      2.046035
  N      -4.395850     -6.135843      3.051753
  C      -5.739625     -6.260035      2.442031
  C      -6.801533     -5.748313      3.402905
  N      -6.359991     -4.490448      4.014189
  Mo     -4.419144     -4.169569      4.185767
  N      -3.603864     -5.364056      5.564568
  C      -3.142298     -6.666408      5.086788
  C      -4.112961     -7.201924      4.040660
  H      -3.085885     -7.393048      5.914181
  H      -2.119387     -6.601802      4.666534
  H      -5.062831     -7.454127      4.531644
  H      -3.729681     -8.107616      3.536453
  H      -7.734650     -5.612770      2.831655
  H      -7.017875     -6.509091      4.179098
  H      -5.750051     -5.634355      1.539962
  H      -5.936980     -7.304284      2.138886
  H      -2.376868     -4.466266      0.917329
  H      -4.129410     -4.540637      0.665007
  H      -2.364775     -6.154416      2.569776
  H      -3.410202     -6.791547      1.269012
  C      -4.124783     -1.184439      2.168593
  C      -3.061871     -2.274541      2.049074
  C      -1.763125     -1.871986      2.795597
  C      -0.673841     -2.887489      2.590224
  C      -0.470088     -3.908293      3.526649
  C       0.468093     -4.915589      3.296731
  C       1.220064     -4.918597      2.116657
  S       2.356143     -6.252947      1.796132
  C       3.949289     -5.571952      2.204495
  C       5.046581     -6.435566      2.069664
  C       6.331258     -5.984498      2.362108
  C       6.542024     -4.672895      2.796511
  C       5.449756     -3.818836      2.931012
  C       4.158066     -4.259036      2.637635
  C       1.030232     -3.899346      1.172382
  C       0.096276     -2.892952      1.416053
  C      -8.589287     -4.390672      5.166831
  C      -7.421585     -3.621662      4.544177
  C      -7.885273     -2.567510      3.495111
  C      -8.345646     -3.148430      2.190877
  C      -7.420955     -3.370615      1.155588
  C      -7.797465     -3.994289     -0.029649
  C      -9.118067     -4.436037     -0.199727
  S      -9.636083     -5.231377     -1.704230
  C      -8.567963     -6.649994     -1.790090
  C      -8.354136     -7.218234     -3.056886
  C      -7.571867     -8.365048     -3.185967
  C      -6.978238     -8.947056     -2.060584
  C      -7.189277     -8.377395     -0.800967
  C      -7.986897     -7.242372     -0.658044
  C     -10.058093     -4.196875      0.808552
  C      -9.673602     -3.546455      1.984113
  C      -5.077078     -5.084111      7.551050
  C      -3.638987     -5.202616      7.028980
  C      -2.804650     -4.009328      7.514478
  C      -1.338564     -4.040956      7.167778
  C      -0.597628     -5.230490      7.084916
  C       0.760607     -5.227937      6.764239
  C       1.425238     -4.013440      6.539951
  S       3.100134     -3.891016      5.982864
  C       3.894189     -5.356174      6.594024
  C       3.751272     -5.781642      7.923155
  C       4.443742     -6.907179      8.366890
  C       5.299348     -7.599896      7.502387
  C       5.450851     -7.163608      6.185422
  C       4.743530     -6.051153      5.723026
  C       0.705662     -2.814119      6.633450
  C      -0.656378     -2.838752      6.930299
  H      -4.486293     -1.102663      3.199929
  H      -3.712609     -0.211637      1.866065
  H      -4.987027     -1.401884      1.525027
  H      -2.797831     -2.356407      0.978048
  H      -2.004395     -1.779008      3.867842
  H      -1.440589     -0.884250      2.430727
  H      -1.048584     -3.893315      4.450254
  H       0.632174     -5.698410      4.039458
  H       4.887876     -7.463960      1.740966
  H       7.173516     -6.668634      2.260440
  H       7.546942     -4.323633      3.033972
  H       5.596157     -2.796244      3.280444
  H       3.310165     -3.589616      2.776793
  H       1.616272     -3.901612      0.252527
  H      -0.049831     -2.104777      0.673740
  H      -9.275000     -3.684605      5.655850
  H      -8.221187     -5.089576      5.931038
  H      -9.168680     -4.963596      4.429589
  H      -6.965478     -3.032558      5.352722
  H      -7.027005     -1.903530      3.313558
  H      -8.682723     -1.963993      3.956761
  H      -6.385023     -3.057755      1.297150
  H      -7.067494     -4.157147     -0.823574
  H      -8.795315     -6.753017     -3.941092
  H      -7.414030     -8.797076     -4.176978
  H      -6.354036     -9.835301     -2.165444
  H      -6.736752     -8.824600      0.087838
  H      -8.157625     -6.814524      0.330225
  H     -11.087168     -4.533061      0.673742
  H     -10.415342     -3.367712      2.765231
  H      -5.681959     -5.934406      7.207149
  H      -5.544229     -4.158742      7.181655
  H      -5.092376     -5.062764      8.651800
  H      -3.210941     -6.122807      7.467166
  H      -2.915833     -3.948433      8.612513
  H      -3.246495     -3.085447      7.117441
  H      -1.086603     -6.191378      7.256070
  H       1.299733     -6.172427      6.678395
  H       3.095582     -5.234550      8.601362
  H       4.324625     -7.238535      9.400047
  H       5.844741     -8.475923      7.857677
  H       6.110569     -7.699860      5.501269
  H       4.842583     -5.723374      4.687272
  H       1.213075     -1.865187      6.445852
  H      -1.210531     -1.899002      6.972047
  N      -4.526305     -2.630382      5.094342
  N      -4.670676     -1.632832      5.838280
  H      -4.609090     -0.745882      5.312230
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.675955591542
  N      -3.529573     -3.611614      2.475746
  C      -3.349578     -4.628006      1.436389
  C      -3.332596     -6.019001      2.043144
  N      -4.404742     -6.142189      3.053468
  C      -5.751306     -6.259008      2.450195
  C      -6.805636     -5.744922      3.417433
  N      -6.359276     -4.486320      4.023473
  Mo     -4.416141     -4.173254      4.187017
  N      -3.603237     -5.374182      5.563452
  C      -3.148626     -6.678984      5.085040
  C      -4.121417     -7.210709      4.038806
  H      -3.095916     -7.406340      5.912364
  H      -2.125227     -6.619948      4.664280
  H      -5.070706     -7.464478      4.530298
  H      -3.738815     -8.114991      3.531072
  H      -7.742344     -5.608842      2.852444
  H      -7.017149     -6.504118      4.196324
  H      -5.762997     -5.631843      1.549123
  H      -5.956130     -7.301665      2.145686
  H      -2.391706     -4.478028      0.908311
  H      -4.145624     -4.547583      0.665573
  H      -2.376428     -6.163144      2.564215
  H      -3.427076     -6.800693      1.267494
  C      -4.123390     -1.190959      2.168320
  C      -3.062893     -2.282773      2.048069
  C      -1.763804     -1.883788      2.794601
  C      -0.677930     -2.901278      2.580862
  C      -0.471902     -3.926793      3.511502
  C       0.462248     -4.935650      3.270872
  C       1.205680     -4.935919      2.085409
  S       2.335759     -6.271368      1.750163
  C       3.932303     -5.597440      2.148223
  C       5.025872     -6.467904      2.009361
  C       6.314047     -6.023613      2.296001
  C       6.532810     -4.711183      2.726803
  C       5.444303     -3.850577      2.866107
  C       4.148121     -4.283645      2.579418
  C       1.013249     -3.911520      1.147498
  C       0.084470     -2.903545      1.402322
  C      -8.581469     -4.381489      5.188468
  C      -7.417023     -3.615075      4.556870
  C      -7.888070     -2.564525      3.506368
  C      -8.348027     -3.149679      2.203977
  C      -7.422445     -3.372065      1.169246
  C      -7.796888     -3.999110     -0.014313
  C      -9.116255     -4.444138     -0.184387
  S      -9.630136     -5.241851     -1.688602
  C      -8.536960     -6.640647     -1.788856
  C      -8.305157     -7.186836     -3.061274
  C      -7.499471     -8.316662     -3.200936
  C      -6.900193     -8.902437     -2.079979
  C      -7.129613     -8.355066     -0.814102
  C      -7.950116     -7.237545     -0.661062
  C     -10.057463     -4.205210      0.822931
  C      -9.674944     -3.551126      1.997283
  C      -5.079836     -5.106368      7.548041
  C      -3.639714     -5.215624      7.028975
  C      -2.812663     -4.020027      7.521903
  C      -1.346743     -4.036153      7.173166
  C      -0.596077     -5.219605      7.085854
  C       0.763286     -5.203995      6.771943
  C       1.419570     -3.982843      6.556952
  S       3.099868     -3.849061      6.021054
  C       3.885333     -5.319709      6.634587
  C       3.746738     -5.732874      7.968477
  C       4.430206     -6.861955      8.416717
  C       5.273262     -7.570858      7.551958
  C       5.420717     -7.147129      6.230467
  C       4.721813     -6.031049      5.763715
  C       0.690527     -2.788926      6.655304
  C      -0.673226     -2.826423      6.945943
  H      -4.487808     -1.110440      3.199622
  H      -3.707294     -0.218308      1.868286
  H      -4.985256     -1.404248      1.521874
  H      -2.796901     -2.363768      0.977397
  H      -2.001169     -1.794194      3.867747
  H      -1.440440     -0.895194      2.432672
  H      -1.044551     -3.913816      4.439011
  H       0.629737     -5.721702      4.009049
  H       4.861024     -7.496894      1.683930
  H       7.152401     -6.713092      2.191782
  H       7.540712     -4.366703      2.959539
  H       5.597218     -2.827505      3.213114
  H       3.303341     -3.609304      2.721644
  H       1.593445     -3.911277      0.223847
  H      -0.063763     -2.111043      0.664879
  H      -9.262247     -3.673407      5.681969
  H      -8.208775     -5.080408      5.950687
  H      -9.167343     -4.953784      4.455717
  H      -6.955986     -3.022717      5.360087
  H      -7.034120     -1.896073      3.321144
  H      -8.688010     -1.964426      3.968367
  H      -6.387401     -3.056382      1.310521
  H      -7.066119     -4.162273     -0.807599
  H      -8.749338     -6.716105     -3.941465
  H      -7.327406     -8.731844     -4.196763
  H      -6.257479     -9.776810     -2.193434
  H      -6.672550     -8.806177      0.070797
  H      -8.133952     -6.825246      0.331332
  H     -11.085749     -4.543897      0.688253
  H     -10.417533     -3.372787      2.777930
  H      -5.680947     -5.957321      7.197366
  H      -5.549458     -4.181219      7.182169
  H      -5.098934     -5.090847      8.648669
  H      -3.207518     -6.134504      7.464801
  H      -2.922026     -3.970339      8.619374
  H      -3.262606     -3.096221      7.137406
  H      -1.077973     -6.185305      7.252460
  H       1.312263     -6.143132      6.686915
  H       3.100921     -5.171802      8.645622
  H       4.314560     -7.183760      9.453393
  H       5.812261     -8.449543      7.910795
  H       6.070723     -7.696452      5.546611
  H       4.819480     -5.714214      4.725506
  H       1.192958     -1.834166      6.483326
  H      -1.233613     -1.890240      6.995168
  N      -4.515140     -2.633379      5.095830
  N      -4.654053     -1.637981      5.843561
  H      -4.570472     -0.747791      5.325785
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.676518334370
  N      -3.545480     -3.621367      2.504559
  C      -3.378430     -4.628153      1.454551
  C      -3.378100     -6.025726      2.049687
  N      -4.451532     -6.146772      3.060398
  C      -5.800008     -6.242967      2.458094
  C      -6.846376     -5.725641      3.431727
  N      -6.388889     -4.473798      4.044442
  Mo     -4.442797     -4.181699      4.208891
  N      -3.640763     -5.402639      5.576137
  C      -3.203916     -6.712724      5.088663
  C      -4.180579     -7.226667      4.037696
  H      -3.159725     -7.446471      5.911913
  H      -2.180293     -6.663714      4.666881
  H      -5.132299     -7.475482      4.527293
  H      -3.805973     -8.130674      3.522312
  H      -7.783499     -5.579908      2.869843
  H      -7.062520     -6.487699      4.206967
  H      -5.806053     -5.608611      1.561555
  H      -6.017367     -7.280532      2.144951
  H      -2.418266     -4.486749      0.928303
  H      -4.172335     -4.530574      0.683905
  H      -2.423573     -6.184603      2.570838
  H      -3.480418     -6.800867      1.267966
  C      -4.073895     -1.183299      2.237373
  C      -3.038735     -2.298533      2.112779
  C      -1.750231     -1.959049      2.902548
  C      -0.684744     -2.992884      2.670120
  C      -0.525854     -4.072461      3.549689
  C       0.403063     -5.079845      3.284792
  C       1.183579     -5.027547      2.124162
  S       2.328511     -6.342621      1.770810
  C       3.914104     -5.614705      2.099903
  C       5.027284     -6.468140      1.992897
  C       6.309204     -5.978266      2.234580
  C       6.501901     -4.635780      2.579960
  C       5.393587     -3.792294      2.688135
  C       4.102992     -4.272346      2.454262
  C       1.032045     -3.955367      1.233819
  C       0.111744     -2.947498      1.515201
  C      -8.621674     -4.340041      5.187502
  C      -7.439476     -3.590569      4.568178
  C      -7.884957     -2.538732      3.506938
  C      -8.317741     -3.127047      2.197103
  C      -7.367116     -3.358409      1.187113
  C      -7.714664     -3.987699     -0.002832
  C      -9.031805     -4.425879     -0.203864
  S      -9.508927     -5.223871     -1.718672
  C      -8.414214     -6.623013     -1.785982
  C      -8.156403     -7.178541     -3.048391
  C      -7.348213     -8.310114     -3.162427
  C      -6.775033     -8.888921     -2.026650
  C      -7.030138     -8.331444     -0.770970
  C      -7.852050     -7.211523     -0.643356
  C      -9.997349     -4.179935      0.779295
  C      -9.641031     -3.523499      1.959546
  C      -5.088901     -5.125392      7.575740
  C      -3.655180     -5.237723      7.041714
  C      -2.822016     -4.040040      7.518896
  C      -1.364013     -4.042624      7.135974
  C      -0.602285     -5.218077      7.052031
  C       0.750268     -5.191825      6.718889
  C       1.390188     -3.969489      6.474580
  S       3.066937     -3.841387      5.919502
  C       3.850638     -5.296932      6.575113
  C       3.770757     -5.632262      7.935592
  C       4.453218     -6.749009      8.414896
  C       5.237226     -7.524505      7.552975
  C       5.326345     -7.179861      6.203398
  C       4.627954     -6.076106      5.708444
  C       0.649091     -2.782170      6.565834
  C      -0.708555     -2.829196      6.879355
  H      -4.459378     -1.118607      3.262821
  H      -3.627981     -0.213363      1.968560
  H      -4.926464     -1.361963      1.567053
  H      -2.748951     -2.359420      1.047577
  H      -2.007728     -1.904780      3.971385
  H      -1.395640     -0.964793      2.586490
  H      -1.131204     -4.110711      4.457268
  H       0.537037     -5.904576      3.984764
  H       4.883291     -7.518233      1.728316
  H       7.163696     -6.653542      2.153566
  H       7.505551     -4.254846      2.772897
  H       5.526158     -2.746231      2.971679
  H       3.244879     -3.609031      2.565411
  H       1.644406     -3.913345      0.331369
  H       0.000574     -2.112516      0.818171
  H      -9.298540     -3.622332      5.672846
  H      -8.268283     -5.044244      5.954740
  H      -9.206701     -4.903626      4.447372
  H      -6.978511     -3.000667      5.373270
  H      -7.024542     -1.875372      3.337081
  H      -8.692316     -1.933293      3.949014
  H      -6.334289     -3.046425      1.352948
  H      -6.965200     -4.155990     -0.778158
  H      -8.582736     -6.714433     -3.940002
  H      -7.155133     -8.732400     -4.149865
  H      -6.132785     -9.765795     -2.120087
  H      -6.593104     -8.777663      0.124983
  H      -8.057336     -6.790993      0.341600
  H     -11.024147     -4.513661      0.620532
  H     -10.402415     -3.337819      2.720493
  H      -5.694165     -5.978669      7.236171
  H      -5.560751     -4.202374      7.209344
  H      -5.097329     -5.104172      8.676074
  H      -3.217736     -6.154656      7.476353
  H      -2.903616     -3.995041      8.619505
  H      -3.289118     -3.116955      7.150021
  H      -1.070582     -6.185783      7.240465
  H       1.309581     -6.124952      6.641945
  H       3.172393     -5.017908      8.609778
  H       4.383534     -7.008043      9.473121
  H       5.775934     -8.393016      7.935204
  H       5.931525     -7.780190      5.521338
  H       4.681294     -5.820827      4.650853
  H       1.137794     -1.824243      6.376969
  H      -1.277838     -1.897541      6.925975
  N      -4.523021     -2.644819      5.125403
  N      -4.650957     -1.653713      5.883090
  H      -4.552753     -0.757834      5.370484
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.676237073057
  N      -3.580226     -3.614382      2.503967
  C      -3.425455     -4.601388      1.433389
  C      -3.412008     -6.009071      2.005469
  N      -4.470233     -6.150354      3.030851
  C      -5.827044     -6.248134      2.446249
  C      -6.864059     -5.748453      3.438917
  N      -6.406648     -4.502625      4.064016
  Mo     -4.460764     -4.199858      4.208452
  N      -3.628664     -5.432751      5.546411
  C      -3.191292     -6.734237      5.034247
  C      -4.179062     -7.241005      3.991187
  H      -3.129756     -7.478014      5.847549
  H      -2.175561     -6.672221      4.598318
  H      -5.122002     -7.500883      4.491758
  H      -3.807154     -8.136655      3.459357
  H      -7.807973     -5.601856      2.888493
  H      -7.069460     -6.522679      4.205550
  H      -5.849865     -5.604649      1.556566
  H      -6.040814     -7.283680      2.125089
  H      -2.472093     -4.450688      0.897286
  H      -4.229115     -4.492043      0.674455
  H      -2.448945     -6.173874      2.509263
  H      -3.524467     -6.772233      1.212785
  C      -4.056868     -1.157113      2.318608
  C      -3.050714     -2.292478      2.143718
  C      -1.744804     -2.019482      2.931359
  C      -0.704140     -3.061443      2.634245
  C      -0.571453     -4.201111      3.440242
  C       0.334409     -5.208766      3.109725
  C       1.119190     -5.097724      1.956754
  S       2.244720     -6.408778      1.538911
  C       3.832017     -5.746568      1.982498
  C       4.924220     -6.628163      1.896841
  C       6.202552     -6.192282      2.244665
  C       6.412049     -4.876669      2.671374
  C       5.324242     -4.004638      2.755173
  C       4.037780     -4.431944      2.420497
  C       0.990479     -3.969289      1.134360
  C       0.093550     -2.961011      1.481944
  C      -8.641395     -4.387402      5.205757
  C      -7.455343     -3.629268      4.603535
  C      -7.895275     -2.554590      3.561068
  C      -8.314163     -3.113664      2.233305
  C      -7.353960     -3.314269      1.225705
  C      -7.687546     -3.918557      0.018466
  C      -8.999875     -4.361847     -0.202348
  S      -9.458905     -5.130112     -1.737534
  C      -8.384188     -6.544241     -1.808816
  C      -8.110382     -7.080510     -3.076209
  C      -7.321121     -8.224789     -3.195469
  C      -6.785885     -8.836833     -2.061861
  C      -7.055840     -8.297179     -0.801691
  C      -7.856885     -7.163329     -0.668844
  C      -9.975709     -4.143986      0.778313
  C      -9.633210     -3.512392      1.975083
  C      -5.050121     -5.205833      7.564045
  C      -3.622235     -5.287783      7.012916
  C      -2.808873     -4.077703      7.490586
  C      -1.351447     -4.047425      7.105772
  C      -0.543669     -5.193023      7.082330
  C       0.811723     -5.126502      6.769553
  C       1.407454     -3.893402      6.481506
  S       3.090469     -3.721169      5.945586
  C       3.920150     -5.125920      6.652213
  C       3.821562     -5.439260      8.016319
  C       4.543079     -6.512422      8.535813
  C       5.385134     -7.264540      7.710865
  C       5.494655     -6.940872      6.357314
  C       4.758207     -5.881643      5.822639
  C       0.614746     -2.737592      6.499983
  C      -0.742220     -2.824562      6.797078
  H      -4.426033     -1.116873      3.350410
  H      -3.593079     -0.189268      2.073868
  H      -4.921954     -1.297092      1.654907
  H      -2.775507     -2.323290      1.073631
  H      -1.988991     -2.013540      4.003770
  H      -1.371243     -1.018741      2.659696
  H      -1.182031     -4.297301      4.341572
  H       0.448516     -6.078774      3.755267
  H       4.766816     -7.657666      1.567248
  H       7.042047     -6.888522      2.177437
  H       7.412965     -4.538613      2.943227
  H       5.468321     -2.980052      3.103952
  H       3.196301     -3.749228      2.514857
  H       1.604154     -3.882947      0.235889
  H       0.002088     -2.080085      0.840191
  H      -9.317124     -3.677792      5.704437
  H      -8.293959     -5.109472      5.959195
  H      -9.226713     -4.932842      4.452302
  H      -6.993390     -3.055271      5.420133
  H      -7.034087     -1.886877      3.414165
  H      -8.707948     -1.960038      4.007733
  H      -6.324537     -2.998720      1.407231
  H      -6.930624     -4.062186     -0.755148
  H      -8.511073     -6.593968     -3.966312
  H      -7.114505     -8.631428     -4.185611
  H      -6.161509     -9.725353     -2.158951
  H      -6.647518     -8.769333      0.092508
  H      -8.073566     -6.756364      0.319117
  H     -10.999168     -4.481072      0.604747
  H     -10.402668     -3.348361      2.732724
  H      -5.642542     -6.068015      7.226296
  H      -5.541899     -4.289149      7.208047
  H      -5.047453     -5.192877      8.664301
  H      -3.163944     -6.202185      7.433494
  H      -2.886463     -4.036968      8.594881
  H      -3.297309     -3.161160      7.123712
  H      -0.975537     -6.168255      7.309990
  H       1.409008     -6.037624      6.744129
  H       3.178534     -4.842121      8.663080
  H       4.457754     -6.754039      9.596910
  H       5.953915     -8.098129      8.124684
  H       6.147806     -7.520772      5.703434
  H       4.828341     -5.640424      4.760958
  H       1.062980     -1.770879      6.265950
  H      -1.351614     -1.918866      6.783755
  N      -4.536915     -2.674513      5.144389
  N      -4.659592     -1.692188      5.916570
  H      -4.579905     -0.790870      5.407961
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677099514277
  N      -3.548088     -3.651398      2.523553
  C      -3.391768     -4.655622      1.468919
  C      -3.396311     -6.054744      2.058478
  N      -4.466355     -6.172769      3.072957
  C      -5.816579     -6.268132      2.474198
  C      -6.860915     -5.747226      3.447754
  N      -6.399339     -4.497165      4.060621
  Mo     -4.452655     -4.208552      4.226085
  N      -3.650320     -5.434289      5.589032
  C      -3.214794     -6.741946      5.096907
  C      -4.194016     -7.253711      4.048038
  H      -3.168968     -7.476902      5.918604
  H      -2.192290     -6.691152      4.673340
  H      -5.144878     -7.501923      4.539346
  H      -3.821682     -8.157219      3.530909
  H      -7.797578     -5.599450      2.885380
  H      -7.079808     -6.508924      4.222595
  H      -5.824748     -5.636415      1.576239
  H      -6.035175     -7.306276      2.164295
  H      -2.432909     -4.519096      0.939031
  H      -4.188061     -4.550002      0.701705
  H      -2.440338     -6.220896      2.573836
  H      -3.507146     -6.826592      1.274626
  C      -4.026591     -1.198935      2.270245
  C      -3.016116     -2.335548      2.136165
  C      -1.711350     -2.027836      2.916242
  C      -0.653982     -3.062497      2.649136
  C      -0.493585     -4.166234      3.497409
  C       0.435170     -5.164269      3.204264
  C       1.211261     -5.083934      2.043982
  S       2.354643     -6.393450      1.669702
  C       3.946500     -5.685342      2.023739
  C       5.047814     -6.553247      1.929758
  C       6.332096     -6.085348      2.201290
  C       6.540569     -4.749797      2.559932
  C       5.444581     -3.891784      2.655122
  C       4.151241     -4.350771      2.396115
  C       1.052483     -3.992812      1.177131
  C       0.137859     -2.989329      1.491005
  C      -8.637347     -4.351382      5.193390
  C      -7.445358     -3.608821      4.584252
  C      -7.874965     -2.539536      3.531662
  C      -8.305913     -3.102869      2.209098
  C      -7.354127     -3.319975      1.196688
  C      -7.702478     -3.925044     -0.006235
  C      -9.021345     -4.353366     -0.218005
  S      -9.502202     -5.120566     -1.747479
  C      -8.440651     -6.544449     -1.831994
  C      -8.200343     -7.092170     -3.102016
  C      -7.421242     -8.241942     -3.231676
  C      -6.860439     -8.848092     -2.104851
  C      -7.097139     -8.297832     -0.841955
  C      -7.888616     -7.158410     -0.698662
  C      -9.988172     -4.118666      0.766899
  C      -9.631173     -3.485623      1.959439
  C      -5.107157     -5.213599      7.584802
  C      -3.669547     -5.291219      7.056139
  C      -2.860892     -4.086446      7.555915
  C      -1.405959     -4.055495      7.166180
  C      -0.602865     -5.205305      7.132551
  C       0.749363     -5.144801      6.799645
  C       1.345144     -3.912240      6.502020
  S       3.019187     -3.738410      5.944081
  C       3.858356     -5.153961      6.616685
  C       3.797147     -5.466747      7.983363
  C       4.517577     -6.551980      8.478500
  C       5.322420     -7.315855      7.625618
  C       5.395080     -6.991903      6.269743
  C       4.658361     -5.920762      5.758833
  C       0.559083     -2.751893      6.534684
  C      -0.795247     -2.833061      6.853641
  H      -4.397250     -1.122919      3.298481
  H      -3.565319     -0.239749      1.992569
  H      -4.889923     -1.364126      1.611414
  H      -2.737403     -2.395951      1.067711
  H      -1.956383     -1.993678      3.989473
  H      -1.349877     -1.031026      2.616390
  H      -1.091553     -4.233390      4.407275
  H       0.574715     -6.004240      3.885852
  H       4.892434     -7.598046      1.653073
  H       7.176971     -6.772515      2.131156
  H       7.546446     -4.386137      2.773730
  H       5.587771     -2.852078      2.954434
  H       3.303356     -3.677615      2.507265
  H       1.657029     -3.930314      0.271161
  H       0.025773     -2.136137      0.816657
  H      -9.306934     -3.631148      5.684911
  H      -8.294025     -5.067475      5.954010
  H      -9.227648     -4.901133      4.446903
  H      -6.982442     -3.030636      5.397169
  H      -7.006233     -1.882563      3.377375
  H      -8.679154     -1.932217      3.976286
  H      -6.320265     -3.016740      1.371038
  H      -6.952227     -4.082269     -0.783075
  H      -8.618721     -6.609083     -3.987023
  H      -7.241449     -8.657798     -4.224868
  H      -6.241848     -9.740269     -2.210338
  H      -6.668521     -8.764447      0.047410
  H      -8.076836     -6.742240      0.291356
  H     -11.016402     -4.443459      0.599971
  H     -10.394386     -3.308171      2.720289
  H      -5.692852     -6.076143      7.236035
  H      -5.595016     -4.297496      7.220153
  H      -5.123237     -5.200769      8.685349
  H      -3.215735     -6.206916      7.478432
  H      -2.938996     -4.068003      8.659458
  H      -3.345277     -3.163359      7.208276
  H      -1.037344     -6.179855      7.364251
  H       1.342555     -6.059207      6.765011
  H       3.181877     -4.861114      8.650165
  H       4.461239     -6.794695      9.541350
  H       5.891226     -8.159177      8.020346
  H       6.017665     -7.581831      5.594507
  H       4.701418     -5.681390      4.695650
  H       1.010073     -1.787597      6.291912
  H      -1.400647     -1.923652      6.854762
  N      -4.536760     -2.672278      5.142845
  N      -4.669394     -1.680381      5.899271
  H      -4.574252     -0.786524      5.385784
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677055654171
  N      -3.567936     -3.646549      2.526418
  C      -3.442619     -4.635220      1.453536
  C      -3.468038     -6.044298      2.018477
  N      -4.529228     -6.159567      3.042271
  C      -5.886724     -6.221190      2.456445
  C      -6.911474     -5.698177      3.449358
  N      -6.423064     -4.465587      4.075141
  Mo     -4.470146     -4.213212      4.227369
  N      -3.677050     -5.475796      5.562057
  C      -3.269281     -6.782918      5.044397
  C      -4.266215     -7.260744      3.996370
  H      -3.229563     -7.531879      5.853468
  H      -2.249551     -6.743026      4.612690
  H      -5.216678     -7.501825      4.492207
  H      -3.913306     -8.161322      3.460633
  H      -7.850680     -5.525113      2.898660
  H      -7.136591     -6.467399      4.214726
  H      -5.893029     -5.574670      1.568808
  H      -6.127421     -7.250196      2.131882
  H      -2.487575     -4.507315      0.914841
  H      -4.245477     -4.501896      0.697572
  H      -2.510020     -6.238102      2.520356
  H      -3.602532     -6.799992      1.222865
  C      -4.011027     -1.185485      2.303590
  C      -3.016543     -2.333946      2.155775
  C      -1.708172     -2.051313      2.937168
  C      -0.657869     -3.087590      2.650314
  C      -0.496727     -4.203892      3.480913
  C       0.441390     -5.191380      3.178353
  C       1.219510     -5.091199      2.020255
  S       2.374721     -6.386495      1.632339
  C       3.959924     -5.674273      2.005339
  C       5.067250     -6.535170      1.904118
  C       6.348163     -6.063131      2.184078
  C       6.546810     -4.731699      2.564717
  C       5.445003     -3.879962      2.665010
  C       4.155583     -4.341083      2.389817
  C       1.053363     -3.990527      1.167184
  C       0.134575     -2.995670      1.494581
  C      -8.657492     -4.269454      5.206807
  C      -7.450438     -3.554341      4.595149
  C      -7.857533     -2.489913      3.529672
  C      -8.280366     -3.066962      2.210685
  C      -7.316844     -3.322783      1.218693
  C      -7.656678     -3.946862      0.023438
  C      -8.979025     -4.356737     -0.200872
  S      -9.446311     -5.151115     -1.720368
  C      -8.372233     -6.567104     -1.776306
  C      -8.131957     -7.141661     -3.033938
  C      -7.339251     -8.284838     -3.139899
  C      -6.764108     -8.857035     -2.001688
  C      -7.000690     -8.279879     -0.751093
  C      -7.805502     -7.146887     -0.631284
  C      -9.956902     -4.086321      0.763927
  C      -9.607703     -3.434459      1.948891
  C      -5.114923     -5.291701      7.575083
  C      -3.681867     -5.359813      7.031939
  C      -2.865611     -4.167764      7.550780
  C      -1.421182     -4.121776      7.125654
  C      -0.617375     -5.269611      7.053327
  C       0.725805     -5.200800      6.688614
  C       1.312860     -3.961543      6.400475
  S       2.981126     -3.777849      5.829457
  C       3.842619     -5.145231      6.572006
  C       3.788915     -5.384085      7.953971
  C       4.524736     -6.431455      8.505260
  C       5.337577     -7.230423      7.692531
  C       5.402070     -6.980499      6.320807
  C       4.649536     -5.948449      5.754857
  C       0.528406     -2.801479      6.478541
  C      -0.819446     -2.891096      6.824432
  H      -4.374594     -1.110488      3.335465
  H      -3.538794     -0.230567      2.028127
  H      -4.880662     -1.336764      1.648913
  H      -2.739441     -2.385551      1.086396
  H      -1.950201     -2.032831      4.011465
  H      -1.339564     -1.052563      2.653163
  H      -1.097145     -4.288458      4.387460
  H       0.586591     -6.037632      3.851210
  H       4.919116     -7.577914      1.614544
  H       7.197399     -6.744944      2.108006
  H       7.549748     -4.365523      2.787649
  H       5.581147     -2.842013      2.975104
  H       3.303573     -3.670962      2.498395
  H       1.656409     -3.913546      0.261326
  H       0.020643     -2.132742      0.833335
  H      -9.312267     -3.533245      5.694813
  H      -8.329202     -4.989049      5.970835
  H      -9.258852     -4.810424      4.462572
  H      -6.977550     -2.977951      5.403484
  H      -6.978678     -1.846427      3.376251
  H      -8.658810     -1.867770      3.958905
  H      -6.280286     -3.036474      1.404378
  H      -6.896774     -4.134513     -0.737051
  H      -8.559988     -6.683766     -3.928218
  H      -7.159045     -8.721818     -4.124029
  H      -6.134814     -9.744064     -2.089255
  H      -6.560595     -8.719852      0.146904
  H      -7.992168     -6.708166      0.348958
  H     -10.987428     -4.398598      0.587954
  H     -10.379407     -3.230133      2.694460
  H      -5.704196     -6.148385      7.216940
  H      -5.605411     -4.370036      7.229027
  H      -5.122302     -5.296862      8.675675
  H      -3.224860     -6.283730      7.430663
  H      -2.916324     -4.188879      8.654183
  H      -3.359209     -3.235205      7.248212
  H      -1.045699     -6.248914      7.279029
  H       1.320511     -6.113050      6.625311
  H       3.167839     -4.749769      8.588576
  H       4.474469     -6.616399      9.579971
  H       5.918572     -8.043666      8.130798
  H       6.030215     -7.598811      5.676410
  H       4.685793     -5.768157      4.681237
  H       0.975977     -1.829735      6.258381
  H      -1.423357     -1.980990      6.869247
  N      -4.519993     -2.691941      5.171261
  N      -4.630350     -1.712928      5.947619
  H      -4.519361     -0.810980      5.452555
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677247668393
  N      -3.515459     -3.689343      2.538742
  C      -3.384412     -4.679747      1.467635
  C      -3.423115     -6.088415      2.033306
  N      -4.494675     -6.196138      3.047572
  C      -5.846876     -6.254975      2.448997
  C      -6.879183     -5.725152      3.431068
  N      -6.391757     -4.493671      4.059774
  Mo     -4.439735     -4.247543      4.229832
  N      -3.664049     -5.509364      5.575029
  C      -3.256641     -6.819775      5.063652
  C      -4.245511     -7.296186      4.007415
  H      -3.226741     -7.567479      5.874343
  H      -2.233191     -6.783427      4.641212
  H      -5.201511     -7.531477      4.495394
  H      -3.891786     -8.200108      3.477686
  H      -7.813274     -5.550791      2.872451
  H      -7.113036     -6.491893      4.196407
  H      -5.843127     -5.611517      1.559104
  H      -6.087005     -7.284434      2.125918
  H      -2.423722     -4.556666      0.937991
  H      -4.179181     -4.542748      0.703973
  H      -2.470654     -6.288739      2.543588
  H      -3.555585     -6.843710      1.236882
  C      -3.948441     -1.228114      2.309974
  C      -2.956044     -2.379656      2.170803
  C      -1.655297     -2.103087      2.963910
  C      -0.604392     -3.138908      2.680814
  C      -0.455859     -4.264169      3.501536
  C       0.490077     -5.246575      3.204363
  C       1.287865     -5.132516      2.060004
  S       2.457196     -6.417769      1.681379
  C       4.035153     -5.674993      2.025781
  C       5.154233     -6.521059      1.930644
  C       6.430519     -6.024466      2.189558
  C       6.611983     -4.684090      2.546639
  C       5.498473     -3.846808      2.639694
  C       4.214526     -4.331928      2.381466
  C       1.131980     -4.023817      1.215426
  C       0.205510     -3.034669      1.538170
  C      -8.632294     -4.302455      5.180708
  C      -7.419619     -3.585014      4.583252
  C      -7.816799     -2.503698      3.531075
  C      -8.256527     -3.055457      2.206552
  C      -7.306043     -3.303209      1.200027
  C      -7.666791     -3.893522     -0.006636
  C      -8.997753     -4.276463     -0.228131
  S      -9.494943     -5.017458     -1.765179
  C      -8.523070     -6.504811     -1.829084
  C      -8.278452     -7.054745     -3.097248
  C      -7.566317     -8.248278     -3.216082
  C      -7.077014     -8.898202     -2.079721
  C      -7.318759     -8.346477     -0.818899
  C      -8.043994     -7.162084     -0.686829
  C      -9.961992     -4.014719      0.752676
  C      -9.591657     -3.397202      1.949358
  C      -5.119911     -5.335342      7.573418
  C      -3.681177     -5.387794      7.043901
  C      -2.884766     -4.182609      7.563763
  C      -1.442323     -4.112835      7.134455
  C      -0.612721     -5.243689      7.091356
  C       0.728331     -5.153836      6.724775
  C       1.286842     -3.909334      6.406199
  S       2.952184     -3.706315      5.831865
  C       3.826602     -5.058998      6.586245
  C       3.749326     -5.303953      7.965860
  C       4.493830     -6.338886      8.529326
  C       5.337552     -7.119595      7.731154
  C       5.424159     -6.864417      6.361692
  C       4.663778     -5.844793      5.783724
  C       0.477161     -2.765423      6.456550
  C      -0.869033     -2.876866      6.801901
  H      -4.309921     -1.143022      3.342161
  H      -3.476025     -0.276046      2.024734
  H      -4.819157     -1.386226      1.658534
  H      -2.670782     -2.433012      1.103894
  H      -1.907200     -2.089960      4.035547
  H      -1.282741     -1.103355      2.688205
  H      -1.070976     -4.360361      4.397806
  H       0.626700     -6.098462      3.871592
  H       5.019298     -7.570887      1.660654
  H       7.289550     -6.694729      2.117584
  H       7.611148     -4.299087      2.754002
  H       5.621294     -2.800833      2.927736
  H       3.354116     -3.671152      2.479968
  H       1.748800     -3.936079      0.319599
  H       0.100477     -2.165082      0.884098
  H      -9.286114     -3.570241      5.675760
  H      -8.309757     -5.033398      5.936462
  H      -9.232825     -4.831362      4.427266
  H      -6.948429     -3.021073      5.401157
  H      -6.929510     -1.871221      3.382045
  H      -8.606999     -1.875450      3.971897
  H      -6.264091     -3.034104      1.381003
  H      -6.917674     -4.072051     -0.779974
  H      -8.639860     -6.539131     -3.989357
  H      -7.381752     -8.664714     -4.207889
  H      -6.510846     -9.825677     -2.176509
  H      -6.946819     -8.846741      0.078054
  H      -8.237765     -6.745504      0.301524
  H     -10.999420     -4.304520      0.578370
  H     -10.353782     -3.195689      2.705519
  H      -5.692738     -6.205290      7.220473
  H      -5.620343     -4.425679      7.210359
  H      -5.138099     -5.326754      8.673902
  H      -3.214594     -6.303171      7.450729
  H      -2.932091     -4.208553      8.667080
  H      -3.394217     -3.257335      7.263359
  H      -1.019125     -6.226014      7.342175
  H       1.343605     -6.053630      6.684291
  H       3.104025     -4.683989      8.589935
  H       4.425506     -6.527800      9.602302
  H       5.924862     -7.923086      8.178712
  H       6.075916     -7.468463      5.727699
  H       4.716780     -5.660820      4.711639
  H       0.903148     -1.789321      6.214808
  H      -1.493694     -1.980327      6.825443
  N      -4.492955     -2.724095      5.169848
  N      -4.609979     -1.742114      5.941857
  H      -4.487363     -0.841906      5.444048
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677189009669
  N      -3.527878     -3.700698      2.531860
  C      -3.382759     -4.707907      1.478173
  C      -3.407185     -6.106835      2.067640
  N      -4.478961     -6.207790      3.082444
  C      -5.829525     -6.293526      2.482938
  C      -6.869336     -5.759382      3.454861
  N      -6.396413     -4.512634      4.065491
  Mo     -4.447599     -4.239702      4.231896
  N      -3.655406     -5.467189      5.598824
  C      -3.235793     -6.782266      5.109953
  C      -4.219361     -7.287506      4.062412
  H      -3.198592     -7.515213      5.933696
  H      -2.212805     -6.742733      4.687665
  H      -5.173152     -7.522925      4.554442
  H      -3.856832     -8.197625      3.549762
  H      -7.805095     -5.605621      2.892609
  H      -7.094646     -6.516873      4.232070
  H      -5.832399     -5.665926      1.582091
  H      -6.055877     -7.331413      2.177921
  H      -2.422096     -4.582731      0.948785
  H      -4.177030     -4.592844      0.710235
  H      -2.453203     -6.290231      2.581407
  H      -3.532025     -6.876195      1.283467
  C      -3.990431     -1.247086      2.268708
  C      -2.987329     -2.390872      2.137878
  C      -1.682407     -2.093530      2.915524
  C      -0.630272     -3.131892      2.645192
  C      -0.480890     -4.244811      3.482434
  C       0.457382     -5.236503      3.194519
  C       1.252262     -5.142094      2.046842
  S       2.410759     -6.441489      1.682564
  C       3.995842     -5.713570      2.030856
  C       5.106538     -6.568753      1.932493
  C       6.387188     -6.084893      2.194368
  C       6.581270     -4.748070      2.556216
  C       5.475789     -3.902201      2.654304
  C       4.187703     -4.375520      2.396099
  C       1.097734     -4.045136      1.186454
  C       0.175169     -3.048031      1.497120
  C      -8.635763     -4.347352      5.192505
  C      -7.434267     -3.615123      4.590034
  C      -7.848494     -2.535617      3.542093
  C      -8.295048     -3.086975      2.219990
  C      -7.353321     -3.312742      1.200557
  C      -7.719129     -3.903170     -0.004454
  C      -9.046550     -4.305547     -0.211832
  S      -9.547276     -5.055749     -1.743171
  C      -8.481363     -6.473779     -1.852403
  C      -8.295771     -7.039897     -3.123823
  C      -7.513027     -8.184747     -3.271451
  C      -6.893921     -8.767667     -2.162709
  C      -7.076479     -8.198814     -0.899264
  C      -7.871641     -7.064315     -0.736970
  C     -10.003260     -4.062995      0.781183
  C      -9.628291     -3.445644      1.976282
  C      -5.120637     -5.271260      7.587338
  C      -3.679369     -5.330235      7.066308
  C      -2.884362     -4.122577      7.584392
  C      -1.435452     -4.063382      7.175731
  C      -0.608594     -5.196946      7.158343
  C       0.737149     -5.115659      6.806264
  C       1.303396     -3.876590      6.479912
  S       2.965776     -3.687176      5.890722
  C       3.834461     -5.068306      6.597139
  C       3.813834     -5.322366      7.976981
  C       4.553898     -6.382176      8.498176
  C       5.337751     -7.179276      7.656714
  C       5.369171     -6.914751      6.286616
  C       4.612643     -5.869322      5.751361
  C       0.495515     -2.731330      6.503069
  C      -0.854839     -2.834284      6.833302
  H      -4.336814     -1.144971      3.303936
  H      -3.533261     -0.296063      1.957845
  H      -4.868712     -1.428027      1.634167
  H      -2.711640     -2.457850      1.069188
  H      -1.928330     -2.062768      3.988206
  H      -1.315119     -1.097685      2.619590
  H      -1.092174     -4.325241      4.382730
  H       0.591199     -6.079986      3.872790
  H       4.961932     -7.615458      1.656729
  H       7.240074     -6.761895      2.118540
  H       7.583848     -4.373010      2.765192
  H       5.607959     -2.859672      2.949185
  H       3.333857     -3.708652      2.500507
  H       1.710720     -3.973554      0.286641
  H       0.069172     -2.189000      0.829284
  H      -9.296246     -3.623481      5.690776
  H      -8.301273     -5.074789      5.946330
  H      -9.233092     -4.883119      4.441481
  H      -6.967155     -3.046068      5.406884
  H      -6.967987     -1.894809      3.387906
  H      -8.640273     -1.915024      3.990687
  H      -6.313558     -3.027930      1.370467
  H      -6.976246     -4.067955     -0.786828
  H      -8.759410     -6.575461     -3.996101
  H      -7.375894     -8.614846     -4.265101
  H      -6.273157     -9.656336     -2.282795
  H      -6.603517     -8.647279     -0.023234
  H      -8.019155     -6.635215      0.254660
  H     -11.037846     -4.368972      0.618025
  H     -10.384128     -3.259906      2.742551
  H      -5.691486     -6.145277      7.242414
  H      -5.618603     -4.365968      7.209604
  H      -5.144923     -5.248791      8.687610
  H      -3.215746     -6.242692      7.484246
  H      -2.946368     -4.140920      8.688360
  H      -3.384606     -3.196595      7.268559
  H      -1.021694     -6.174703      7.414474
  H       1.348190     -6.018430      6.778450
  H       3.215118     -4.691256      8.634728
  H       4.529131     -6.578320      9.571715
  H       5.921634     -8.002627      8.071104
  H       5.973534     -7.531192      5.618997
  H       4.620691     -5.677104      4.677992
  H       0.924699     -1.761427      6.244219
  H      -1.479220     -1.937661      6.829718
  N      -4.522103     -2.700258      5.143604
  N      -4.653489     -1.704274      5.895217
  H      -4.544961     -0.813414      5.377859
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677351358786
  N      -3.525528     -3.665283      2.535264
  C      -3.385526     -4.653374      1.463284
  C      -3.415545     -6.063031      2.026345
  N      -4.486602     -6.178872      3.040089
  C      -5.837844     -6.248132      2.440469
  C      -6.874742     -5.729312      3.423403
  N      -6.397770     -4.495587      4.055600
  Mo     -4.447750     -4.231545      4.225399
  N      -3.657714     -5.486844      5.568031
  C      -3.243865     -6.794609      5.055310
  C      -4.229886     -7.277222      3.999539
  H      -3.209041     -7.542276      5.865744
  H      -2.220832     -6.751594      4.633041
  H      -5.184122     -7.519101      4.487569
  H      -3.870257     -8.178632      3.469758
  H      -7.810047     -5.561376      2.864727
  H      -7.102597     -6.500319      4.186353
  H      -5.838993     -5.603196      1.551787
  H      -6.068798     -7.279118      2.115674
  H      -2.424598     -4.522379      0.935781
  H      -4.179712     -4.521009      0.697939
  H      -2.462021     -6.260157      2.535686
  H      -3.544338     -6.816899      1.227952
  C      -3.976446     -1.204156      2.312681
  C      -2.978910     -2.350563      2.165325
  C      -1.673333     -2.069779      2.948990
  C      -0.624401     -3.108343      2.666368
  C      -0.472262     -4.226580      3.495872
  C       0.461708     -5.218728      3.196009
  C       1.248091     -5.120095      2.043072
  S       2.396728     -6.422873      1.660275
  C       3.988538     -5.712270      2.012010
  C       5.091627     -6.576096      1.899764
  C       6.377051     -6.107402      2.165371
  C       6.583790     -4.777025      2.544051
  C       5.485867     -3.922656      2.656325
  C       4.192728     -4.380676      2.395049
  C       1.091407     -4.016978      1.191045
  C       0.175000     -3.018595      1.514780
  C      -8.639073     -4.331250      5.178674
  C      -7.433935     -3.598742      4.583862
  C      -7.842779     -2.516088      3.537251
  C      -8.277114     -3.065132      2.209729
  C      -7.324379     -3.297278      1.201804
  C      -7.677439     -3.891851     -0.005040
  C      -9.002910     -4.293494     -0.226155
  S      -9.487752     -5.049031     -1.760338
  C      -8.480986     -6.513028     -1.822387
  C      -8.230701     -7.065032     -3.088711
  C      -7.491184     -8.242024     -3.204238
  C      -6.979683     -8.872439     -2.066806
  C      -7.227195     -8.318619     -0.807825
  C      -7.980012     -7.151396     -0.679011
  C      -9.970612     -4.043720      0.754446
  C      -9.608124     -3.422294      1.951580
  C      -5.117370     -5.329991      7.564228
  C      -3.677562     -5.376400      7.037649
  C      -2.883466     -4.176240      7.574106
  C      -1.437449     -4.105975      7.157334
  C      -0.607060     -5.236739      7.122935
  C       0.736925     -5.146794      6.766376
  C       1.297521     -3.902023      6.450855
  S       2.959647     -3.699786      5.865505
  C       3.843387     -5.055374      6.602992
  C       3.805823     -5.290684      7.985906
  C       4.556626     -6.329514      8.533100
  C       5.368489     -7.123316      7.714907
  C       5.417151     -6.876806      6.341964
  C       4.649937     -5.853011      5.780597
  C       0.485760     -2.759811      6.489608
  C      -0.862811     -2.870986      6.825839
  H      -4.322718     -1.115073      3.349140
  H      -3.513890     -0.251224      2.015807
  H      -4.855335     -1.370844      1.674984
  H      -2.701597     -2.401176      1.095995
  H      -1.919800     -2.052022      4.022047
  H      -1.301561     -1.071714      2.666606
  H      -1.077139     -4.310654      4.400013
  H       0.597995     -6.066461      3.868668
  H       4.937137     -7.618090      1.611556
  H       7.223580     -6.791051      2.078940
  H       7.590133     -4.413844      2.756108
  H       5.627997     -2.885509      2.965486
  H       3.344878     -3.707808      2.511634
  H       1.697697     -3.942029      0.287101
  H       0.067197     -2.154928      0.853294
  H      -9.298528     -3.608289      5.679771
  H      -8.308903     -5.064382      5.928869
  H      -9.236240     -4.860442      4.422815
  H      -6.968001     -3.033768      5.404281
  H      -6.961970     -1.873570      3.391561
  H      -8.639319     -1.898577      3.981626
  H      -6.285626     -3.016073      1.383349
  H      -6.925602     -4.061709     -0.777658
  H      -8.609243     -6.564053     -3.981785
  H      -7.302494     -8.660469     -4.194606
  H      -6.392013     -9.786531     -2.161201
  H      -6.838482     -8.804079      0.089902
  H      -8.178617     -6.733412      0.307865
  H     -11.003798     -4.348608      0.580881
  H     -10.372367     -3.233413      2.708686
  H      -5.687531     -6.199288      7.206211
  H      -5.618364     -4.419674      7.202957
  H      -5.138835     -5.326072      8.664744
  H      -3.210119     -6.294736      7.437897
  H      -2.938582     -4.217458      8.677555
  H      -3.387772     -3.245630      7.280405
  H      -1.015945     -6.218444      7.371613
  H       1.351837     -6.046626      6.727936
  H       3.184840     -4.661578      8.625081
  H       4.518365     -6.511718      9.608729
  H       5.961013     -7.929843      8.149797
  H       6.043885     -7.490733      5.692597
  H       4.672521     -5.674648      4.705328
  H       0.911123     -1.784961      6.242674
  H      -1.489866     -1.976150      6.837167
  N      -4.517560     -2.709778      5.166657
  N      -4.646082     -1.729030      5.938311
  H      -4.534385     -0.828199      5.440398
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677296609211
  N      -3.530560     -3.690877      2.552417
  C      -3.403805     -4.680854      1.480699
  C      -3.447453     -6.090148      2.044251
  N      -4.516542     -6.194410      3.061288
  C      -5.869962     -6.252342      2.465312
  C      -6.899830     -5.722024      3.449442
  N      -6.410379     -4.491512      4.078254
  Mo     -4.457608     -4.245148      4.243780
  N      -3.676042     -5.505270      5.586309
  C      -3.274004     -6.817606      5.074736
  C      -4.266797     -7.293300      4.022125
  H      -3.243607     -7.564398      5.886106
  H      -2.251427     -6.783410      4.649924
  H      -5.221848     -7.526145      4.513038
  H      -3.916221     -8.198759      3.493044
  H      -7.834613     -5.546401      2.892186
  H      -7.133655     -6.489303      4.214303
  H      -5.867302     -5.609162      1.575320
  H      -6.111364     -7.281693      2.142858
  H      -2.442790     -4.560181      0.950914
  H      -4.198333     -4.540566      0.717099
  H      -2.494566     -6.298039      2.550520
  H      -3.587201     -6.842599      1.246434
  C      -3.954766     -1.226150      2.327359
  C      -2.969071     -2.382573      2.181204
  C      -1.661630     -2.111636      2.965096
  C      -0.618112     -3.154813      2.680200
  C      -0.469140     -4.274920      3.507670
  C       0.467915     -5.265400      3.209987
  C       1.257205     -5.164569      2.058693
  S       2.415352     -6.460179      1.680740
  C       4.002527     -5.723756      1.996127
  C       5.113164     -6.581193      1.906986
  C       6.395967     -6.091208      2.145787
  C       6.592286     -4.745920      2.474936
  C       5.486919     -3.897601      2.562932
  C       4.196437     -4.376523      2.326955
  C       1.101305     -4.060751      1.207721
  C       0.183780     -3.063439      1.530746
  C      -8.653009     -4.295908      5.194478
  C      -7.437621     -3.580669      4.599585
  C      -7.830414     -2.500377      3.544672
  C      -8.260094     -3.054787      2.218081
  C      -7.301830     -3.303505      1.219400
  C      -7.651704     -3.900630      0.013022
  C      -8.979607     -4.288869     -0.216633
  S      -9.459624     -5.044218     -1.752333
  C      -8.428812     -6.490863     -1.823859
  C      -8.196718     -7.050393     -3.090180
  C      -7.438860     -8.215244     -3.211013
  C      -6.890756     -8.825313     -2.079412
  C      -7.119849     -8.263612     -0.820508
  C      -7.890559     -7.108684     -0.685985
  C      -9.952102     -4.024923      0.755514
  C      -9.592529     -3.400713      1.952038
  C      -5.127368     -5.344830      7.588142
  C      -3.689634     -5.387684      7.055171
  C      -2.898473     -4.180546      7.579903
  C      -1.457868     -4.103044      7.146207
  C      -0.620846     -5.229152      7.115931
  C       0.717645     -5.135343      6.741730
  C       1.265796     -3.891239      6.402655
  S       2.924316     -3.688921      5.807783
  C       3.808244     -5.037161      6.559223
  C       3.709848     -5.302543      7.933662
  C       4.459847     -6.333760      8.496308
  C       5.330315     -7.090039      7.703164
  C       5.438068     -6.814366      6.339192
  C       4.672366     -5.798484      5.761550
  C       0.448718     -2.752680      6.440537
  C      -0.895121     -2.868090      6.794556
  H      -4.295085     -1.127700      3.365269
  H      -3.484220     -0.279341      2.022837
  H      -4.838223     -1.388148      1.694573
  H      -2.691953     -2.437088      1.112047
  H      -1.907066     -2.094061      4.038289
  H      -1.284378     -1.115054      2.684428
  H      -1.077463     -4.361460      4.409390
  H       0.604118     -6.112861      3.883000
  H       4.966738     -7.634516      1.657879
  H       7.248508     -6.769781      2.077768
  H       7.596601     -4.366023      2.666295
  H       5.621275     -2.848069      2.831737
  H       3.342908     -3.706758      2.421846
  H       1.711245     -3.983032      0.306372
  H       0.078740     -2.197757      0.871475
  H      -9.305120     -3.562706      5.690325
  H      -8.333839     -5.029422      5.949120
  H      -9.254417     -4.821388      4.439374
  H      -6.967863     -3.015976      5.417908
  H      -6.942920     -1.866851      3.400823
  H      -8.624410     -1.873014      3.979810
  H      -6.261646     -3.032042      1.407383
  H      -6.895823     -4.081757     -0.753100
  H      -8.603815     -6.564660     -3.979238
  H      -7.264577     -8.639898     -4.201328
  H      -6.288932     -9.729777     -2.178356
  H      -6.702301     -8.733414      0.072752
  H      -8.074331     -6.684058      0.301058
  H     -10.987207     -4.319108      0.575046
  H     -10.360871     -3.198965      2.701737
  H      -5.694470     -6.220428      7.240286
  H      -5.634737     -4.440642      7.220769
  H      -5.144367     -5.331206      8.688620
  H      -3.215419     -6.300889      7.458359
  H      -2.940740     -4.220491      8.683360
  H      -3.412204     -3.254223      7.289541
  H      -1.020847     -6.209972      7.382449
  H       1.339020     -6.031199      6.709528
  H       3.042750     -4.702156      8.553964
  H       4.374635     -6.539150      9.565043
  H       5.921950     -7.890454      8.150493
  H       6.110794     -7.399074      5.709038
  H       4.741617     -5.597074      4.693055
  H       0.866128     -1.777101      6.182610
  H      -1.526577     -1.976321      6.807718
  N      -4.510325     -2.722797      5.185151
  N      -4.628704     -1.741684      5.958016
  H      -4.515530     -0.841000      5.459661
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677377545289
  N      -3.530705     -3.699815      2.534960
  C      -3.405251     -4.691302      1.464712
  C      -3.444488     -6.099812      2.030723
  N      -4.509430     -6.204457      3.052023
  C      -5.864785     -6.266765      2.461314
  C      -6.892261     -5.737301      3.448287
  N      -6.404171     -4.504184      4.073029
  Mo     -4.451239     -4.252405      4.230592
  N      -3.660569     -5.507602      5.572501
  C      -3.258080     -6.820408      5.062099
  C      -4.253488     -7.300585      4.014090
  H      -3.223638     -7.565338      5.875033
  H      -2.236914     -6.785292      4.633856
  H      -5.206187     -7.534954      4.508866
  H      -3.902436     -8.206224      3.485548
  H      -7.829715     -5.565641      2.894334
  H      -7.120821     -6.503859      4.215436
  H      -5.866854     -5.625569      1.570009
  H      -6.104953     -7.297336      2.141838
  H      -2.445999     -4.569681      0.931974
  H      -4.202171     -4.554105      0.703061
  H      -2.489359     -6.305616      2.533653
  H      -3.586182     -6.853603      1.234541
  C      -3.957618     -1.235336      2.309585
  C      -2.971781     -2.391297      2.161413
  C      -1.663498     -2.119876      2.942969
  C      -0.621127     -3.164406      2.658502
  C      -0.474760     -4.285142      3.485493
  C       0.462704     -5.275805      3.189847
  C       1.255304     -5.174312      2.041019
  S       2.416232     -6.468475      1.666892
  C       3.999165     -5.739913      2.018500
  C       5.110750     -6.596124      1.926070
  C       6.390727     -6.111401      2.189529
  C       6.583209     -4.772649      2.546905
  C       5.476809     -3.925541      2.638257
  C       4.189040     -4.399126      2.377636
  C       1.100933     -4.070698      1.189550
  C       0.182476     -3.073551      1.510334
  C      -8.639990     -4.320015      5.204546
  C      -7.431708     -3.598476      4.602901
  C      -7.837544     -2.514988      3.555454
  C      -8.281749     -3.063244      2.230993
  C      -7.336062     -3.300922      1.217698
  C      -7.700092     -3.889370      0.011251
  C      -9.029683     -4.279906     -0.204192
  S      -9.527722     -5.021980     -1.740635
  C      -8.490289     -6.462077     -1.843109
  C      -8.264165     -6.999650     -3.119795
  C      -7.501385     -8.158642     -3.264602
  C      -6.942517     -8.784318     -2.146819
  C      -7.165730     -8.244458     -0.877396
  C      -7.941079     -7.095675     -0.719026
  C      -9.990062     -4.026668      0.782721
  C      -9.616600     -3.410694      1.979270
  C      -5.107462     -5.346987      7.577690
  C      -3.670815     -5.389733      7.041676
  C      -2.877600     -4.184248      7.568262
  C      -1.436826     -4.107761      7.134735
  C      -0.603658     -5.236628      7.097314
  C       0.734429     -5.145397      6.721619
  C       1.287036     -3.901075      6.389965
  S       2.944055     -3.702551      5.789566
  C       3.841771     -5.017035      6.583602
  C       3.795618     -5.201867      7.973995
  C       4.557221     -6.208106      8.565458
  C       5.388003     -7.019324      7.783982
  C       5.444452     -6.823441      6.403242
  C       4.666609     -5.833030      5.798293
  C       0.474276     -2.759696      6.436447
  C      -0.869933     -2.872410      6.790737
  H      -4.293741     -1.134998      3.348901
  H      -3.488518     -0.288848      2.001459
  H      -4.843572     -1.398711      1.680550
  H      -2.696588     -2.445986      1.091761
  H      -1.907874     -2.101156      4.016332
  H      -1.285720     -1.123838      2.661110
  H      -1.085801     -4.372299      4.385106
  H       0.597059     -6.123284      3.863117
  H       4.967218     -7.644488      1.655018
  H       7.243975     -6.788931      2.118384
  H       7.585264     -4.396993      2.757596
  H       5.608195     -2.881293      2.928637
  H       3.334413     -3.730620      2.474421
  H       1.713049     -3.992881      0.289672
  H       0.079155     -2.207609      0.851126
  H      -9.290405     -3.590841      5.708583
  H      -8.312617     -5.055661      5.953614
  H      -9.245739     -4.844165      4.451963
  H      -6.958130     -3.034527      5.419530
  H      -6.953274     -1.878525      3.404818
  H      -8.628267     -1.891331      4.001760
  H      -6.294551     -3.026662      1.393565
  H      -6.953949     -4.061374     -0.766464
  H      -8.679484     -6.501199     -3.998006
  H      -7.331668     -8.566208     -4.262850
  H      -6.336893     -9.684051     -2.264561
  H      -6.739556     -8.726834      0.005087
  H      -8.119883     -6.687630      0.275869
  H     -11.026739     -4.321886      0.613273
  H     -10.375881     -3.216462      2.740136
  H      -5.675655     -6.222199      7.230411
  H      -5.615251     -4.442475      7.211878
  H      -5.122350     -5.334095      8.678161
  H      -3.196135     -6.303416      7.443006
  H      -2.919119     -4.228372      8.671356
  H      -3.389993     -3.256348      7.281669
  H      -1.007293     -6.217616      7.357820
  H       1.352154     -6.043406      6.681681
  H       3.159994     -4.558452      8.584159
  H       4.512607     -6.350760      9.646812
  H       5.988841     -7.800054      8.253343
  H       6.085809     -7.451616      5.782196
  H       4.695223     -5.694000      4.718121
  H       0.895088     -1.783842      6.185040
  H      -1.497962     -1.978118      6.810612
  N      -4.504948     -2.728586      5.169491
  N      -4.623421     -1.746990      5.941737
  H      -4.514091     -0.846401      5.442430
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677334876393
  N      -3.526162     -3.659499      2.547246
  C      -3.385400     -4.647436      1.475109
  C      -3.420546     -6.057451      2.036794
  N      -4.493502     -6.170571      3.048911
  C      -5.843550     -6.240621      2.446279
  C      -6.882784     -5.720869      3.426253
  N      -6.406109     -4.487646      4.059932
  Mo     -4.456384     -4.223076      4.233904
  N      -3.667053     -5.475847      5.578449
  C      -3.254049     -6.784686      5.067147
  C      -4.239406     -7.267493      4.010922
  H      -3.220816     -7.531664      5.878242
  H      -2.230457     -6.742222      4.646415
  H      -5.194540     -7.507007      4.498309
  H      -3.880539     -8.170616      3.483610
  H      -7.816498     -5.552346      2.864839
  H      -7.113465     -6.491705      4.188584
  H      -5.842700     -5.596445      1.556982
  H      -6.073453     -7.271942      2.121784
  H      -2.422520     -4.518005      0.950766
  H      -4.176884     -4.512538      0.707345
  H      -2.468271     -6.259975      2.546223
  H      -3.551933     -6.809255      1.236872
  C      -3.970983     -1.196608      2.332000
  C      -2.977958     -2.345730      2.175701
  C      -1.667395     -2.069965      2.952294
  C      -0.622310     -3.110735      2.663335
  C      -0.472457     -4.232202      3.488868
  C       0.459338     -5.225332      3.185666
  C       1.247508     -5.123556      2.034167
  S       2.397788     -6.424676      1.650223
  C       3.989234     -5.711862      2.001687
  C       5.093015     -6.573790      1.887885
  C       6.378304     -6.102762      2.150158
  C       6.583968     -4.771897      2.526929
  C       5.485288     -3.919507      2.641051
  C       4.192464     -4.380237      2.383671
  C       1.092213     -4.017822      1.185224
  C       0.176682     -3.019191      1.511397
  C      -8.651332     -4.318245      5.175059
  C      -7.443450     -3.588530      4.582265
  C      -7.846927     -2.509662      3.530263
  C      -8.273620     -3.064936      2.203103
  C      -7.315233     -3.300970      1.201564
  C      -7.660855     -3.902878     -0.003728
  C      -8.984255     -4.309347     -0.228800
  S      -9.459674     -5.076323     -1.760244
  C      -8.437813     -6.530062     -1.813659
  C      -8.187431     -7.090600     -3.076504
  C      -7.436934     -8.261083     -3.185309
  C      -6.914458     -8.876504     -2.044798
  C      -7.161964     -8.314161     -0.789439
  C      -7.926067     -7.153670     -0.667114
  C      -9.957413     -4.055850      0.745262
  C      -9.602548     -3.426167      1.940260
  C      -5.131722     -5.323715      7.570827
  C      -3.690473     -5.366946      7.047935
  C      -2.899056     -4.167174      7.590623
  C      -1.451426     -4.096114      7.179303
  C      -0.620405     -5.226983      7.152031
  C       0.723057     -5.138742      6.793737
  C       1.282932     -3.895164      6.471434
  S       2.939465     -3.699646      5.867844
  C       3.823246     -5.067820      6.580807
  C       3.800292     -5.318877      7.961200
  C       4.551479     -6.368039      8.487660
  C       5.348723     -7.157272      7.651118
  C       5.382267     -6.895625      6.280509
  C       4.614815     -5.861010      5.739897
  C       0.471430     -2.753258      6.505639
  C      -0.877319     -2.862929      6.842207
  H      -4.298300     -1.098605      3.373543
  H      -3.511644     -0.246967      2.020503
  H      -4.860782     -1.366176      1.710891
  H      -2.707991     -2.395018      1.104487
  H      -1.908723     -2.053948      4.026483
  H      -1.294314     -1.072188      2.670428
  H      -1.077314     -4.317552      4.392894
  H       0.593383     -6.075521      3.855687
  H       4.939442     -7.615883      1.600181
  H       7.225649     -6.784866      2.062057
  H       7.590180     -4.406921      2.736272
  H       5.626515     -2.882118      2.949176
  H       3.344101     -3.708830      2.501617
  H       1.699515     -3.940427      0.282103
  H       0.070488     -2.153218      0.852626
  H      -9.311614     -3.593394      5.672123
  H      -8.324512     -5.049793      5.928213
  H      -9.246586     -4.848672      4.418647
  H      -6.980269     -3.021198      5.402610
  H      -6.965273     -1.867842      3.386858
  H      -8.645772     -1.890488      3.968156
  H      -6.277787     -3.017203      1.386800
  H      -6.904599     -4.075713     -0.771273
  H      -8.575116     -6.601727     -3.972241
  H      -7.248649     -8.686312     -4.172825
  H      -6.318024     -9.785268     -2.133972
  H      -6.764290     -8.787439      0.110761
  H      -8.124655     -6.729432      0.317287
  H     -10.988984     -4.364500      0.568499
  H     -10.371014     -3.234804      2.692397
  H      -5.698046     -6.196296      7.214964
  H      -5.634587     -4.416538      7.203947
  H      -5.156342     -5.315165      8.671318
  H      -3.221463     -6.284591      7.448090
  H      -2.957520     -4.215479      8.693895
  H      -3.402173     -3.235155      7.298604
  H      -1.029940     -6.207230      7.404565
  H       1.337534     -6.038891      6.756828
  H       3.190652     -4.694069      8.614981
  H       4.524874     -6.562165      9.561539
  H       5.941203     -7.972307      8.069767
  H       5.996730     -7.506198      5.616689
  H       4.624282     -5.670302      4.666073
  H       0.895559     -1.780168      6.250383
  H      -1.505400     -1.968972      6.846395
  N      -4.530207     -2.701848      5.175331
  N      -4.663872     -1.721269      5.946363
  H      -4.556704     -0.820158      5.447409
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677407730094
  N      -3.538235     -3.685584      2.542857
  C      -3.407297     -4.676584      1.472671
  C      -3.443839     -6.085378      2.037829
  N      -4.510387     -6.193018      3.057197
  C      -5.864360     -6.259965      2.463749
  C      -6.895552     -5.734873      3.449086
  N      -6.412531     -4.500801      4.076095
  Mo     -4.460703     -4.241281      4.236523
  N      -3.665275     -5.492977      5.578514
  C      -3.259893     -6.805079      5.068888
  C      -4.253054     -7.288044      4.020176
  H      -3.224299     -7.549535      5.882197
  H      -2.238603     -6.767612      4.641615
  H      -5.205756     -7.524440      4.513899
  H      -3.899235     -8.193151      3.492667
  H      -7.832493     -5.565866      2.893313
  H      -7.123086     -6.503056      4.214960
  H      -5.867046     -5.618276      1.572763
  H      -6.100109     -7.291278      2.143257
  H      -2.447106     -4.551884      0.942308
  H      -4.202770     -4.541368      0.709086
  H      -2.489023     -6.289873      2.541776
  H      -3.582861     -6.838623      1.240604
  C      -3.974295     -1.221482      2.320157
  C      -2.985975     -2.374801      2.167287
  C      -1.674408     -2.099952      2.942572
  C      -0.632638     -3.145116      2.657978
  C      -0.481656     -4.260774      3.491112
  C       0.449533     -5.256236      3.193157
  C       1.233091     -5.163964      2.037701
  S       2.382621     -6.467198      1.659650
  C       3.973912     -5.750701      2.000363
  C       5.077724     -6.615278      1.898791
  C       6.363274     -6.141462      2.154923
  C       6.569128     -4.805272      2.513559
  C       5.470396     -3.950163      2.615174
  C       4.177129     -4.413052      2.362944
  C       1.075688     -4.064587      1.181122
  C       0.162817     -3.062630      1.503292
  C      -8.651376     -4.326494      5.202525
  C      -7.444421     -3.599336      4.604829
  C      -7.851454     -2.516226      3.557498
  C      -8.283276     -3.065250      2.229329
  C      -7.329118     -3.294084      1.221986
  C      -7.679622     -3.887805      0.014183
  C      -9.003746     -4.292925     -0.208478
  S      -9.484709     -5.046692     -1.744582
  C      -8.432645     -6.477002     -1.834615
  C      -8.191907     -7.016591     -3.107919
  C      -7.417671     -8.169001     -3.243348
  C      -6.861828     -8.785969     -2.119464
  C      -7.099517     -8.244089     -0.853397
  C      -7.886481     -7.102113     -0.704441
  C      -9.972936     -4.046845      0.771556
  C      -9.613197     -3.425096      1.969287
  C      -5.112151     -5.334338      7.583150
  C      -3.675501     -5.376341      7.047537
  C      -2.882822     -4.170772      7.575081
  C      -1.440351     -4.096801      7.146551
  C      -0.604841     -5.224556      7.125245
  C       0.735172     -5.134663      6.755903
  C       1.287047     -3.892735      6.413823
  S       2.943686     -3.697861      5.810832
  C       3.836401     -5.030289      6.579503
  C       3.786477     -5.244187      7.965544
  C       4.544252     -6.264454      8.537322
  C       5.375015     -7.060878      7.740809
  C       5.435297     -6.836002      6.364604
  C       4.661312     -5.831233      5.778795
  C       0.471133     -2.753511      6.441224
  C      -0.874570     -2.864916      6.790307
  H      -4.300017     -1.117321      3.361997
  H      -3.511082     -0.275064      2.003664
  H      -4.865704     -1.390011      1.700552
  H      -2.716049     -2.428474      1.096201
  H      -1.914606     -2.078049      4.016897
  H      -1.298285     -1.104682      2.655973
  H      -1.084803     -4.340099      4.396917
  H       0.585900     -6.100779      3.869753
  H       4.923832     -7.661682      1.626431
  H       7.210443     -6.825475      2.076648
  H       7.575540     -4.438070      2.718346
  H       5.612112     -2.908283      2.908551
  H       3.328750     -3.739027      2.470215
  H       1.679953     -3.994507      0.275394
  H       0.055655     -2.201034      0.838978
  H      -9.305557     -3.600648      5.706428
  H      -8.323010     -5.062264      5.950975
  H      -9.253540     -4.851543      4.447709
  H      -6.975120     -3.034607      5.423486
  H      -6.970592     -1.873445      3.413397
  H      -8.648935     -1.898865      4.000429
  H      -6.291182     -3.010353      1.404397
  H      -6.926602     -4.054438     -0.758014
  H      -8.605211     -6.525044     -3.990790
  H      -7.236844     -8.578258     -4.238972
  H      -6.247118     -9.680336     -2.229798
  H      -6.675384     -8.719322      0.033745
  H      -8.076068     -6.692467      0.287809
  H     -11.005285     -4.353956      0.596783
  H     -10.378915     -3.238493      2.725507
  H      -5.679443     -6.210442      7.237094
  H      -5.620565     -4.430750      7.215516
  H      -5.127481     -5.319741      8.683624
  H      -3.199964     -6.289924      7.448695
  H      -2.928242     -4.214255      8.678664
  H      -3.393020     -3.242311      7.285327
  H      -1.007922     -6.203091      7.395083
  H       1.354850     -6.031701      6.728527
  H       3.150595     -4.612758      8.587651
  H       4.496628     -6.429972      9.615284
  H       5.972822     -7.852755      8.194983
  H       6.076500     -7.452513      5.731960
  H       4.692544     -5.669218      4.701353
  H       0.890276     -1.780570      6.176718
  H      -1.505487     -1.972722      6.793063
  N      -4.523912     -2.718297      5.175980
  N      -4.649771     -1.737620      5.948211
  H      -4.542517     -0.836409      5.449928
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677364307327
  N      -3.522686     -3.684684      2.545974
  C      -3.396028     -4.670365      1.470326
  C      -3.440772     -6.082151      2.027491
  N      -4.508107     -6.189917      3.045957
  C      -5.861913     -6.250791      2.451298
  C      -6.892573     -5.725534      3.437204
  N      -6.405761     -4.495299      4.068622
  Mo     -4.453294     -4.243650      4.233877
  N      -3.665021     -5.503333      5.572166
  C      -3.260845     -6.813686      5.056579
  C      -4.254421     -7.289502      4.004886
  H      -3.227575     -7.562208      5.866201
  H      -2.238842     -6.775625      4.630614
  H      -5.208154     -7.525007      4.497090
  H      -3.902925     -8.193680      3.474207
  H      -7.828176     -5.551285      2.880875
  H      -7.123882     -6.495200      4.200409
  H      -5.861928     -5.605975      1.562493
  H      -6.100376     -7.280270      2.127049
  H      -2.434420     -4.547802      0.942073
  H      -4.189691     -4.526249      0.706540
  H      -2.487253     -6.295253      2.530256
  H      -3.583965     -6.829866      1.225863
  C      -3.931725     -1.214924      2.340163
  C      -2.955178     -2.377240      2.180813
  C      -1.643882     -2.119602      2.961978
  C      -0.607954     -3.169076      2.672170
  C      -0.469905     -4.295082      3.493480
  C       0.463487     -5.288932      3.195474
  C       1.260544     -5.185083      2.049773
  S       2.419220     -6.480850      1.673615
  C       4.003870     -5.750565      2.015744
  C       5.113859     -6.609110      1.932312
  C       6.394856     -6.122736      2.187509
  C       6.589769     -4.780079      2.527879
  C       5.484933     -3.930676      2.610413
  C       4.196339     -4.406059      2.357919
  C       1.113934     -4.076406      1.203528
  C       0.199155     -3.076367      1.526547
  C      -8.643509     -4.311226      5.197395
  C      -7.435119     -3.589909      4.595673
  C      -7.840112     -2.510496      3.544357
  C      -8.284827     -3.065686      2.223043
  C      -7.339307     -3.312825      1.211872
  C      -7.704364     -3.908067      0.009032
  C      -9.034828     -4.297221     -0.203986
  S      -9.535616     -5.047197     -1.735674
  C      -8.491883     -6.482671     -1.837537
  C      -8.279127     -7.030688     -3.112329
  C      -7.513123     -8.187477     -3.256592
  C      -6.937487     -8.800570     -2.140347
  C      -7.147204     -8.250214     -0.872999
  C      -7.926091     -7.103842     -0.714846
  C      -9.994615     -4.035883      0.781230
  C      -9.620187     -3.412623      1.973662
  C      -5.117032     -5.357462      7.575187
  C      -3.679196     -5.393333      7.041733
  C      -2.889250     -4.189542      7.577915
  C      -1.448107     -4.108090      7.146387
  C      -0.614092     -5.236446      7.102016
  C       0.722723     -5.142720      6.722751
  C       1.273380     -3.896063      6.395683
  S       2.926812     -3.695560      5.786256
  C       3.829817     -5.010876      6.572104
  C       3.775158     -5.212570      7.959751
  C       4.541295     -6.219094      8.544897
  C       5.384514     -7.013946      7.760132
  C       5.448597     -6.801665      6.382144
  C       4.666596     -5.810982      5.783162
  C       0.460715     -2.755451      6.451297
  C      -0.882675     -2.870667      6.808477
  H      -4.254325     -1.111356      3.383246
  H      -3.459491     -0.271903      2.026599
  H      -4.825696     -1.372052      1.721478
  H      -2.683185     -2.425845      1.110096
  H      -1.887574     -2.105328      4.035571
  H      -1.259805     -1.124370      2.685719
  H      -1.084055     -4.383117      4.390768
  H       0.591242     -6.140753      3.864678
  H       4.968444     -7.660350      1.674192
  H       7.247000     -6.802076      2.123439
  H       7.592585     -4.403119      2.732202
  H       5.618186     -2.883204      2.887489
  H       3.342787     -3.735409      2.447768
  H       1.729717     -3.996540      0.306293
  H       0.102177     -2.206502      0.871600
  H      -9.295415     -3.581594      5.698660
  H      -8.316380     -5.044580      5.948762
  H      -9.247574     -4.837931      4.445320
  H      -6.963323     -3.023646      5.411687
  H      -6.955219     -1.875672      3.390826
  H      -8.630191     -1.884105      3.988006
  H      -6.297047     -3.040715      1.386263
  H      -6.958408     -4.086623     -0.767290
  H      -8.707931     -6.542390     -3.989744
  H      -7.354267     -8.603252     -4.253262
  H      -6.329089     -9.698388     -2.257696
  H      -6.707418     -8.722180      0.008454
  H      -8.094280     -6.688074      0.278789
  H     -11.031863     -4.330248      0.613689
  H     -10.379222     -3.211710      2.733005
  H      -5.681143     -6.234153      7.225139
  H      -5.627683     -4.454204      7.210057
  H      -5.134031     -5.346706      8.675718
  H      -3.202276     -6.307755      7.438719
  H      -2.931975     -4.243496      8.680558
  H      -3.402755     -3.260419      7.297257
  H      -1.017160     -6.218898      7.357540
  H       1.340622     -6.040281      6.675492
  H       3.129619     -4.582283      8.573012
  H       4.490257     -6.374744      9.624157
  H       5.988655     -7.795006      8.224637
  H       6.099132     -7.417407      5.758370
  H       4.700491     -5.659123      4.704670
  H       0.880166     -1.778307      6.202750
  H      -1.511087     -1.976842      6.834813
  N      -4.512004     -2.725260      5.180919
  N      -4.636538     -1.748292      5.958033
  H      -4.534596     -0.844525      5.462594
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677419717980
  N      -3.535485     -3.690546      2.545315
  C      -3.409376     -4.681296      1.474286
  C      -3.451892     -6.090477      2.038167
  N      -4.517953     -6.194146      3.058445
  C      -5.872429     -6.257070      2.465694
  C      -6.901711     -5.728505      3.451168
  N      -6.414442     -4.495984      4.077907
  Mo     -4.461691     -4.242601      4.238033
  N      -3.669439     -5.496300      5.579729
  C      -3.267978     -6.809653      5.069693
  C      -4.263377     -7.289630      4.021714
  H      -3.234189     -7.554300      5.882903
  H      -2.246717     -6.774924      4.641915
  H      -5.216475     -7.522749      4.516258
  H      -3.912877     -8.196163      3.494380
  H      -7.838180     -5.556469      2.895566
  H      -7.131724     -6.495735      4.217240
  H      -5.873469     -5.615482      1.574549
  H      -6.111460     -7.287706      2.145398
  H      -2.448841     -4.560282      0.943725
  H      -4.204527     -4.541893      0.711144
  H      -2.497513     -6.300451      2.540653
  H      -3.595646     -6.842034      1.240191
  C      -3.959359     -1.224407      2.327522
  C      -2.977096     -2.382180      2.170281
  C      -1.663368     -2.113586      2.943785
  C      -0.623603     -3.159176      2.653637
  C      -0.474758     -4.279967      3.480252
  C       0.460050     -5.271754      3.180557
  C       1.248725     -5.170684      2.029094
  S       2.408182     -6.465124      1.651117
  C       3.992683     -5.738669      2.002163
  C       5.102945     -6.595654      1.905934
  C       6.383994     -6.112803      2.167768
  C       6.578786     -4.775070      2.527053
  C       5.473665     -3.927406      2.622988
  C       4.184886     -4.399380      2.364757
  C       1.091641     -4.067262      1.177799
  C       0.175208     -3.069196      1.501932
  C      -8.653014     -4.311952      5.203833
  C      -7.443552     -3.590231      4.604661
  C      -7.846707     -2.508891      3.554248
  C      -8.279331     -3.061003      2.227695
  C      -7.325172     -3.297048      1.221994
  C      -7.677079     -3.892606      0.015502
  C      -9.002678     -4.292948     -0.207120
  S      -9.486397     -5.046751     -1.742279
  C      -8.438909     -6.480403     -1.831823
  C      -8.199553     -7.020452     -3.105199
  C      -7.429154     -8.175427     -3.240748
  C      -6.875695     -8.794583     -2.116849
  C      -7.111957     -8.252224     -0.850732
  C      -7.895297     -7.107749     -0.701646
  C      -9.971523     -4.040729      0.771665
  C      -9.610320     -3.416945      1.967880
  C      -5.116762     -5.338146      7.584335
  C      -3.679998     -5.379824      7.048845
  C      -2.886679     -4.175190      7.578092
  C      -1.444985     -4.100413      7.147176
  C      -0.611662     -5.229766      7.118692
  C       0.726362     -5.141414      6.742676
  C       1.278936     -3.899327      6.401979
  S       2.932807     -3.708093      5.790560
  C       3.827606     -5.034909      6.566441
  C       3.781280     -5.239266      7.954037
  C       4.540896     -6.255305      8.530971
  C       5.369670     -7.057203      7.737958
  C       5.425848     -6.842210      6.360007
  C       4.650068     -5.841771      5.769251
  C       0.466348     -2.758065      6.439684
  C      -0.878091     -2.867991      6.794551
  H      -4.276717     -1.115757      3.371604
  H      -3.494048     -0.280876      2.005276
  H      -4.855905     -1.390488      1.714740
  H      -2.709700     -2.435189      1.098576
  H      -1.901585     -2.095240      4.018537
  H      -1.285815     -1.117825      2.660602
  H      -1.081724     -4.365673      4.382812
  H       0.595873     -6.119522      3.853204
  H       4.957660     -7.643131      1.632863
  H       7.236291     -6.790954      2.093499
  H       7.581656     -4.400810      2.736288
  H       5.606793     -2.884246      2.915976
  H       3.331312     -3.730791      2.466323
  H       1.700254     -3.990116      0.275494
  H       0.069749     -2.203465      0.842748
  H      -9.304980     -3.582749      5.705722
  H      -8.327254     -5.046902      5.954250
  H      -9.256630     -4.836900      4.450129
  H      -6.972616     -3.024963      5.421931
  H      -6.963804     -1.869348      3.408735
  H      -8.642545     -1.887720      3.994873
  H      -6.286232     -3.016944      1.404268
  H      -6.924208     -4.063833     -0.755815
  H      -8.610992     -6.527305     -3.988103
  H      -7.249427     -8.584986     -4.236409
  H      -6.263871     -9.690935     -2.227226
  H      -6.689444     -8.728939      0.036459
  H      -8.083905     -6.697899      0.290711
  H     -11.005027     -4.343953      0.596852
  H     -10.376005     -3.224749      2.722763
  H      -5.683598     -6.214931      7.239059
  H      -5.625646     -4.435243      7.215803
  H      -5.132208     -5.322474      8.684795
  H      -3.204377     -6.293498      7.449400
  H      -2.930046     -4.222436      8.681338
  H      -3.397494     -3.246111      7.291857
  H      -1.015980     -6.208544      7.385843
  H       1.343952     -6.039695      6.708281
  H       3.147009     -4.603605      8.573464
  H       4.496250     -6.413140      9.610211
  H       5.968834     -7.845794      8.196065
  H       6.065094     -7.463361      5.729943
  H       4.677566     -5.687691      4.690721
  H       0.886648     -1.784729      6.178352
  H      -1.506617     -1.974073      6.805476
  N      -4.520261     -2.720167      5.178573
  N      -4.644424     -1.740301      5.952146
  H      -4.539708     -0.838364      5.454196
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677405490134
  N      -3.536527     -3.678959      2.548852
  C      -3.403480     -4.666244      1.475301
  C      -3.441465     -6.077155      2.034739
  N      -4.509120     -6.188238      3.052579
  C      -5.862140     -6.255858      2.456979
  C      -6.895796     -5.735298      3.442156
  N      -6.415176     -4.502674      4.073941
  Mo     -4.463855     -4.240244      4.237990
  N      -3.666348     -5.493620      5.576599
  C      -3.259160     -6.803731      5.063490
  C      -4.251452     -7.285170      4.013341
  H      -3.222749     -7.550254      5.874824
  H      -2.237901     -6.763491      4.636731
  H      -5.204206     -7.523413      4.506033
  H      -3.896649     -8.188921      3.484228
  H      -7.832014     -5.565729      2.885312
  H      -7.123634     -6.506223      4.205184
  H      -5.864586     -5.611545      1.567852
  H      -6.095461     -7.286697      2.133147
  H      -2.442055     -4.539619      0.947639
  H      -4.197206     -4.527732      0.710480
  H      -2.487239     -6.285045      2.538282
  H      -3.580722     -6.826619      1.233973
  C      -3.964161     -1.211280      2.339242
  C      -2.981311     -2.368109      2.177731
  C      -1.666547     -2.101067      2.950486
  C      -0.629923     -3.151037      2.664787
  C      -0.484248     -4.266760      3.498820
  C       0.440502     -5.267940      3.200549
  C       1.223573     -5.181122      2.044408
  S       2.364474     -6.492003      1.665987
  C       3.961111     -5.782908      1.998755
  C       5.058677     -6.655785      1.905318
  C       6.347597     -6.188113      2.155558
  C       6.563034     -4.849900      2.500169
  C       5.470471     -3.986585      2.593957
  C       4.173977     -4.443383      2.347683
  C       1.071819     -4.081455      1.187065
  C       0.164903     -3.073845      1.509182
  C      -8.654013     -4.336586      5.201947
  C      -7.449224     -3.605012      4.605219
  C      -7.859482     -2.520517      3.560710
  C      -8.291818     -3.067957      2.232065
  C      -7.338509     -3.293879      1.223273
  C      -7.689322     -3.887038      0.015255
  C      -9.012890     -4.294959     -0.205958
  S      -9.495378     -5.048928     -1.741415
  C      -8.432836     -6.470809     -1.840212
  C      -8.197873     -7.008018     -3.115735
  C      -7.416043     -8.154400     -3.257894
  C      -6.846609     -8.767400     -2.138682
  C      -7.078421     -8.227751     -0.870460
  C      -7.873188     -7.092195     -0.714670
  C      -9.981249     -4.051775      0.775563
  C      -9.621305     -3.430230      1.973335
  C      -5.112896     -5.346210      7.582569
  C      -3.676562     -5.382518      7.045865
  C      -2.886390     -4.176962      7.577669
  C      -1.444163     -4.098536      7.148896
  C      -0.604868     -5.223747      7.126742
  C       0.734513     -5.129492      6.755899
  C       1.281933     -3.885420      6.413474
  S       2.935395     -3.685299      5.803313
  C       3.841681     -5.004009      6.579083
  C       3.793641     -5.211892      7.966065
  C       4.562351     -6.221094      8.542798
  C       5.402087     -7.012069      7.750352
  C       5.460403     -6.792932      6.373117
  C       4.675793     -5.799494      5.782233
  C       0.462148     -2.749318      6.441285
  C      -0.882850     -2.865164      6.791813
  H      -4.278063     -1.103826      3.384175
  H      -3.500468     -0.267209      2.016847
  H      -4.862364     -1.376973      1.729082
  H      -2.715361     -2.417834      1.105451
  H      -1.905250     -2.079117      4.025208
  H      -1.285952     -1.107373      2.664355
  H      -1.086881     -4.341228      4.405393
  H       0.572123     -6.113120      3.877381
  H       4.897320     -7.703750      1.643884
  H       7.189900     -6.878592      2.083892
  H       7.572059     -4.487459      2.700392
  H       5.619591     -2.942937      2.876772
  H       3.330403     -3.762881      2.449387
  H       1.675394     -4.015819      0.280567
  H       0.061548     -2.212563      0.843887
  H      -9.309665     -3.613578      5.707927
  H      -8.323348     -5.073230      5.948474
  H      -9.255315     -4.861422      4.446327
  H      -6.980967     -3.041184      5.425103
  H      -6.980067     -1.875643      3.416999
  H      -8.657609     -1.905646      4.005912
  H      -6.300788     -3.008794      1.404670
  H      -6.936837     -4.051449     -0.757885
  H      -8.621870     -6.519453     -3.995136
  H      -7.240034     -8.561909     -4.255134
  H      -6.225793     -9.656804     -2.254267
  H      -6.643324     -8.699553      0.013180
  H      -8.058043     -6.684567      0.279320
  H     -11.013096     -4.361345      0.602142
  H     -10.386418     -3.246099      2.730731
  H      -5.677584     -6.223478      7.235426
  H      -5.624564     -4.443603      7.216826
  H      -5.127446     -5.333554      8.683117
  H      -3.198034     -6.296253      7.443304
  H      -2.931779     -4.225305      8.681239
  H      -3.398464     -3.248412      7.291170
  H      -1.004711     -6.203486      7.396786
  H       1.356964     -6.024530      6.727111
  H       3.150570     -4.584912      8.585128
  H       4.516111     -6.382125      9.621495
  H       6.008312     -7.795235      8.208407
  H       6.108353     -7.405470      5.743608
  H       4.705353     -5.642224      4.703717
  H       0.877354     -1.775353      6.174527
  H      -1.516923     -1.975316      6.793957
  N      -4.532874     -2.721138      5.183074
  N      -4.664587     -1.744276      5.959109
  H      -4.563294     -0.840504      5.464354
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677426137695
  N      -3.535245     -3.684676      2.545689
  C      -3.406395     -4.674276      1.473852
  C      -3.447204     -6.084139      2.036035
  N      -4.513520     -6.190523      3.055760
  C      -5.867469     -6.256124      2.462217
  C      -6.898577     -5.731027      3.447596
  N      -6.414473     -4.498065      4.075955
  Mo     -4.462289     -4.239811      4.236915
  N      -3.666198     -5.492141      5.577409
  C      -3.262484     -6.804499      5.066677
  C      -4.257037     -7.285895      4.018604
  H      -3.227159     -7.549410      5.879565
  H      -2.241357     -6.767591      4.638803
  H      -5.209723     -7.520999      4.512981
  H      -3.904809     -8.191583      3.490992
  H      -7.835098     -5.560584      2.891584
  H      -7.127251     -6.499635      4.212684
  H      -5.869500     -5.613672      1.571705
  H      -6.103795     -7.287041      2.140794
  H      -2.445478     -4.551108      0.944481
  H      -4.200936     -4.535270      0.710000
  H      -2.492730     -6.293733      2.538441
  H      -3.589851     -6.834712      1.236926
  C      -3.959800     -1.217567      2.331719
  C      -2.978167     -2.375500      2.171707
  C      -1.663456     -2.107796      2.943881
  C      -0.625553     -3.155738      2.655707
  C      -0.478216     -4.274184      3.485820
  C       0.453075     -5.269578      3.187647
  C       1.240002     -5.174431      2.034607
  S       2.393904     -6.474216      1.657835
  C       3.981873     -5.752839      2.004279
  C       5.088549     -6.614364      1.908600
  C       6.371929     -6.135821      2.166854
  C       6.572631     -4.797926      2.522048
  C       5.471045     -3.945816      2.617775
  C       4.179985     -4.413446      2.363133
  C       1.084817     -4.073172      1.180121
  C       0.171823     -3.071365      1.502579
  C      -8.652474     -4.322284      5.204463
  C      -7.445978     -3.596100      4.604683
  C      -7.853930     -2.514592      3.556179
  C      -8.287723     -3.066180      2.229754
  C      -7.334955     -3.299194      1.222024
  C      -7.687707     -3.894696      0.015748
  C      -9.012763     -4.298120     -0.204657
  S      -9.498042     -5.052584     -1.738954
  C      -8.442249     -6.479671     -1.835105
  C      -8.205570     -7.016948     -3.110166
  C      -7.428902     -8.167135     -3.250537
  C      -6.866377     -8.783963     -2.129880
  C      -7.099929     -8.244283     -0.862072
  C      -7.889555     -7.104831     -0.708133
  C      -9.980353     -4.048780      0.776108
  C      -9.618371     -3.424925      1.972064
  C      -5.112048     -5.336831      7.583255
  C      -3.675733     -5.376859      7.046587
  C      -2.882869     -4.171997      7.576234
  C      -1.440888     -4.097187      7.146225
  C      -0.606563     -5.226020      7.121534
  C       0.731990     -5.137451      6.747463
  C       1.284097     -3.895605      6.404751
  S       2.938094     -3.704710      5.793619
  C       3.834096     -5.029429      6.571453
  C       3.782728     -5.236089      7.958518
  C       4.543572     -6.250289      8.537005
  C       5.378598     -7.047927      7.746243
  C       5.439786     -6.830533      6.368866
  C       4.662894     -5.832011      5.776373
  C       0.470286     -2.755221      6.437590
  C      -0.874654     -2.865365      6.790809
  H      -4.271501     -1.106464      3.377162
  H      -3.495889     -0.274808      2.005338
  H      -4.859393     -1.384559      1.723787
  H      -2.712396     -2.427161      1.099508
  H      -1.901252     -2.087309      4.018734
  H      -1.284391     -1.113142      2.658894
  H      -1.083926     -4.355078      4.389671
  H       0.587267     -6.115891      3.862489
  H       4.938649     -7.662018      1.638849
  H       7.221382     -6.817497      2.093114
  H       7.577303     -4.427013      2.728574
  H       5.608787     -2.902527      2.908017
  H       3.329216     -3.741454      2.465066
  H       1.691810     -4.000932      0.276351
  H       0.067280     -2.207743      0.840504
  H      -9.305998     -3.595694      5.708099
  H      -8.323543     -5.057177      5.953533
  H      -9.255443     -4.848118      4.450859
  H      -6.975867     -3.030379      5.422145
  H      -6.973087     -1.872355      3.409835
  H      -8.650634     -1.896157      3.999056
  H      -6.296282     -3.017100      1.402555
  H      -6.935777     -4.063678     -0.756964
  H      -8.624039     -6.525363     -3.990612
  H      -7.251398     -8.574627     -4.247472
  H      -6.249591     -9.676417     -2.244049
  H      -6.670189     -8.719123      0.022640
  H      -8.075883     -6.697068      0.285507
  H     -11.013415     -4.354584      0.603209
  H     -10.383089     -3.235195      2.728533
  H      -5.678277     -6.214082      7.238267
  H      -5.622204     -4.434349      7.215358
  H      -5.126585     -5.321442      8.683738
  H      -3.198839     -6.290400      7.446067
  H      -2.926966     -4.219489      8.679541
  H      -3.393623     -3.242956      7.289729
  H      -1.010458     -6.204354      7.390888
  H       1.350505     -6.035207      6.716321
  H       3.143484     -4.603822      8.576276
  H       4.494940     -6.410037      9.615793
  H       5.978690     -7.835061      8.205624
  H       6.083885     -7.448433      5.740566
  H       4.694315     -5.676113      4.698084
  H       0.890060     -1.782413      6.173542
  H      -1.504074     -1.972049      6.797804
  N      -4.526315     -2.718754      5.179228
  N      -4.655049     -1.740713      5.954343
  H      -4.553923     -0.837529      5.458131
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677417040774
  N      -3.537675     -3.697244      2.554386
  C      -3.413368     -4.686388      1.481481
  C      -3.460562     -6.096582      2.042141
  N      -4.527399     -6.199026      3.061758
  C      -5.881528     -6.258703      2.467797
  C      -6.910925     -5.729844      3.453018
  N      -6.421630     -4.499620      4.082851
  Mo     -4.468435     -4.249499      4.244457
  N      -3.677441     -5.505800      5.584016
  C      -3.278608     -6.819222      5.072183
  C      -4.275307     -7.296015      4.024034
  H      -3.245864     -7.564913      5.884456
  H      -2.257566     -6.785654      4.644144
  H      -5.228859     -7.527429      4.518482
  H      -3.926930     -8.202927      3.495958
  H      -7.846426     -5.554748      2.896696
  H      -7.143413     -6.498073      4.217343
  H      -5.880632     -5.615592      1.577700
  H      -6.121934     -7.288426      2.145544
  H      -2.451957     -4.566963      0.952165
  H      -4.207368     -4.542864      0.717899
  H      -2.507006     -6.311321      2.544105
  H      -3.606912     -6.845523      1.242160
  C      -3.952259     -1.228455      2.345424
  C      -2.975898     -2.390064      2.180287
  C      -1.657815     -2.127820      2.948745
  C      -0.621968     -3.176134      2.654580
  C      -0.474748     -4.297857      3.480266
  C       0.456592     -5.292083      3.178065
  C       1.243559     -5.192476      2.025272
  S       2.399573     -6.489525      1.645199
  C       3.986411     -5.764939      1.990373
  C       5.093620     -6.626655      1.904517
  C       6.375980     -6.145679      2.163302
  C       6.575136     -4.805144      2.509191
  C       5.473039     -3.952798      2.594886
  C       4.183030     -4.422949      2.339719
  C       1.087936     -4.088142      1.174814
  C       0.174780     -3.087653      1.501231
  C      -8.661549     -4.314838      5.206010
  C      -7.449643     -3.593531      4.611267
  C      -7.848521     -2.507792      3.563919
  C      -8.275691     -3.054644      2.233513
  C      -7.317139     -3.287322      1.231228
  C      -7.663686     -3.878756      0.021189
  C      -8.988299     -4.278534     -0.208459
  S      -9.466312     -5.027579     -1.747608
  C      -8.417038     -6.459739     -1.838699
  C      -8.175533     -6.997051     -3.112905
  C      -7.404008     -8.151072     -3.249856
  C      -6.851391     -8.771872     -2.126501
  C      -7.089712     -8.232165     -0.859573
  C      -7.874433     -7.088866     -0.709114
  C      -9.961413     -4.029546      0.766924
  C      -9.605512     -3.409647      1.966727
  C      -5.122648     -5.354686      7.590765
  C      -3.686624     -5.391854      7.053142
  C      -2.895713     -4.185663      7.582486
  C      -1.455606     -4.105585      7.147189
  C      -0.616677     -5.230991      7.119624
  C       0.719585     -5.137255      6.738542
  C       1.264718     -3.893374      6.391727
  S       2.914459     -3.695851      5.770949
  C       3.825622     -5.004638      6.557932
  C       3.790962     -5.191115      7.948365
  C       4.563575     -6.192801      8.533047
  C       5.393757     -6.997760      7.744699
  C       5.438336     -6.800303      6.363688
  C       4.649712     -5.814549      5.765377
  C       0.446384     -2.756397      6.428082
  C      -0.896200     -2.871928      6.788055
  H      -4.256116     -1.114438      3.392849
  H      -3.487071     -0.287919      2.014516
  H      -4.856571     -1.393084      1.743915
  H      -2.714053     -2.441222      1.107112
  H      -1.892201     -2.110160      4.024379
  H      -1.277960     -1.132913      2.665573
  H      -1.080193     -4.381884      4.384122
  H       0.591313     -6.140722      3.849880
  H       4.944920     -7.676311      1.642051
  H       7.225894     -6.827568      2.097394
  H       7.579017     -4.432264      2.715982
  H       5.609467     -2.907285      2.877574
  H       3.331773     -3.750640      2.433790
  H       1.695160     -4.012129      0.271478
  H       0.070424     -2.221313      0.842669
  H      -9.312877     -3.586017      5.709225
  H      -8.338487     -5.052881      5.954541
  H      -9.264946     -4.836140      4.449610
  H      -6.978956     -3.032090      5.431305
  H      -6.964847     -1.867970      3.424433
  H      -8.645776     -1.888084      4.004025
  H      -6.278905     -3.008105      1.418967
  H      -6.907320     -4.047240     -0.747279
  H      -8.586353     -6.502643     -3.995347
  H      -7.222771     -8.558543     -4.246095
  H      -6.238550     -9.667356     -2.237892
  H      -6.667712     -8.709912      0.027269
  H      -8.064743     -6.681333      0.283904
  H     -10.994081     -4.332540      0.586813
  H     -10.374475     -3.220107      2.718929
  H      -5.687219     -6.233281      7.246489
  H      -5.634973     -4.453453      7.222795
  H      -5.136518     -5.338854      8.691269
  H      -3.207682     -6.304722      7.451653
  H      -2.936129     -4.235243      8.685868
  H      -3.410288     -3.257653      7.299019
  H      -1.015342     -6.210771      7.391402
  H       1.341509     -6.032517      6.704674
  H       3.155576     -4.553053      8.564065
  H       4.527961     -6.336809      9.614552
  H       6.003072     -7.774994      8.208740
  H       6.078534     -7.424057      5.737241
  H       4.668296     -5.674489      4.684565
  H       0.860459     -1.782076      6.160684
  H      -1.529370     -1.981446      6.796937
  N      -4.526745     -2.729231      5.188350
  N      -4.652941     -1.751835      5.964709
  H      -4.551540     -0.848168      5.469178
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677429932765
  N      -3.535816     -3.688328      2.549539
  C      -3.408179     -4.677617      1.477182
  C      -3.451704     -6.087770      2.038351
  N      -4.518394     -6.192833      3.057838
  C      -5.872181     -6.256738      2.463746
  C      -6.903214     -5.730876      3.448793
  N      -6.417883     -4.498862      4.078119
  Mo     -4.465385     -4.242530      4.239616
  N      -3.670063     -5.495683      5.579595
  C      -3.268087     -6.808510      5.068636
  C      -4.263426     -7.288545      4.020715
  H      -3.233556     -7.553538      5.881444
  H      -2.247024     -6.772770      4.640626
  H      -5.216401     -7.522291      4.515178
  H      -3.912510     -8.194783      3.493160
  H      -7.839216     -5.558961      2.892348
  H      -7.133290     -6.499592      4.213349
  H      -5.873075     -5.613875      1.573503
  H      -6.109450     -7.287266      2.141741
  H      -2.446809     -4.555742      0.948348
  H      -4.202132     -4.536653      0.713082
  H      -2.497674     -6.299804      2.540545
  H      -3.595913     -6.837336      1.238572
  C      -3.955297     -1.219935      2.339631
  C      -2.976883     -2.379970      2.175508
  C      -1.659805     -2.115264      2.944741
  C      -0.623442     -3.163908      2.653706
  C      -0.476022     -4.283325      3.482532
  C       0.454992     -5.278533      3.182839
  C       1.241452     -5.182239      2.029528
  S       2.396362     -6.480871      1.651656
  C       3.983648     -5.758483      1.999418
  C       5.090600     -6.620062      1.907963
  C       6.373439     -6.140659      2.167346
  C       6.573313     -4.801847      2.519496
  C       5.471451     -3.949685      2.611015
  C       4.180952     -4.418196      2.355221
  C       1.085743     -4.080264      1.176060
  C       0.173040     -3.078628      1.500020
  C      -8.656561     -4.321686      5.205069
  C      -7.448697     -3.596265      4.607126
  C      -7.854455     -2.513124      3.559493
  C      -8.285852     -3.062814      2.231536
  C      -7.331103     -3.295165      1.225526
  C      -7.681561     -3.889315      0.017925
  C      -9.006315     -4.292037     -0.205601
  S      -9.489161     -5.044905     -1.741390
  C      -8.434226     -6.472645     -1.836646
  C      -8.194914     -7.008715     -3.111731
  C      -7.418900     -8.159418     -3.251516
  C      -6.859590     -8.777924     -2.130196
  C      -7.095728     -8.239415     -0.862356
  C      -7.884814     -7.099518     -0.709049
  C      -9.975837     -4.043273      0.773421
  C      -9.616099     -3.420747      1.970738
  C      -5.114743     -5.341826      7.586469
  C      -3.678817     -5.380716      7.048755
  C      -2.886328     -4.175385      7.577926
  C      -1.445118     -4.099117      7.145644
  C      -0.609355     -5.226953      7.120770
  C       0.728280     -5.137155      6.743858
  C       1.278120     -3.894950      6.398537
  S       2.930469     -3.703029      5.783232
  C       3.831672     -5.021249      6.565949
  C       3.784869     -5.220328      7.954276
  C       4.549970     -6.229363      8.536170
  C       5.384700     -7.029292      7.747449
  C       5.441263     -6.819437      6.368698
  C       4.660141     -5.826223      5.772896
  C       0.462955     -2.755613      6.431760
  C      -0.881158     -2.867091      6.787714
  H      -4.259201     -1.105322      3.386988
  H      -3.491616     -0.278958      2.007813
  H      -4.859364     -1.386506      1.738305
  H      -2.714207     -2.430899      1.102508
  H      -1.895219     -2.095577      4.020130
  H      -1.280141     -1.120751      2.660007
  H      -1.081298     -4.364836      4.386658
  H       0.589584     -6.125481      3.856811
  H       4.941334     -7.668421      1.640634
  H       7.223116     -6.822406      2.096945
  H       7.577547     -4.430231      2.726876
  H       5.608510     -2.905641      2.898837
  H       3.329927     -3.746121      2.453879
  H       1.692374     -4.007151      0.272110
  H       0.068378     -2.214260      0.838935
  H      -9.309682     -3.594854      5.708866
  H      -8.329159     -5.057720      5.953693
  H      -9.259459     -4.846054      4.450382
  H      -6.978622     -3.032012      5.425614
  H      -6.973167     -1.870942      3.415651
  H      -8.651752     -1.895056      4.001811
  H      -6.292636     -3.013767      1.408444
  H      -6.928035     -4.057736     -0.753352
  H      -8.610845     -6.515820     -3.992636
  H      -7.239371     -8.565980     -4.248455
  H      -6.243273     -9.670755     -2.243857
  H      -6.668469     -8.715478      0.022888
  H      -8.073270     -6.692766      0.284610
  H     -11.008641     -4.348625      0.598180
  H     -10.382295     -3.231563      2.725848
  H      -5.680392     -6.219777      7.242315
  H      -5.626072     -4.440014      7.218554
  H      -5.128473     -5.325954      8.686959
  H      -3.200861     -6.293937      7.447684
  H      -2.928837     -4.223625      8.681275
  H      -3.398424     -3.246678      7.292602
  H      -1.011600     -6.205450      7.391963
  H       1.347888     -6.034134      6.712422
  H       3.145889     -4.586242      8.570415
  H       4.504901     -6.383189      9.615974
  H       5.988134     -7.812328      8.209433
  H       6.085057     -7.439239      5.741973
  H       4.687966     -5.676352      4.693631
  H       0.880910     -1.782602      6.165613
  H      -1.511675     -1.974601      6.794737
  N      -4.529036     -2.722163      5.182994
  N      -4.658835     -1.745238      5.959356
  H      -4.560210     -0.841237      5.464075
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677431885221
  N      -3.536275     -3.687438      2.550502
  C      -3.408242     -4.676734      1.478144
  C      -3.451787     -6.086950      2.039112
  N      -4.518496     -6.192155      3.058563
  C      -5.872156     -6.256728      2.464305
  C      -6.903614     -5.731447      3.449188
  N      -6.418944     -4.499260      4.078703
  Mo     -4.466512     -4.241690      4.240128
  N      -3.669803     -5.494018      5.579967
  C      -3.267681     -6.806920      5.069265
  C      -4.263142     -7.287501      4.021729
  H      -3.232790     -7.551696      5.882288
  H      -2.246712     -6.771059      4.641002
  H      -5.215973     -7.521306      4.516442
  H      -3.912116     -8.193841      3.494417
  H      -7.839581     -5.559909      2.892558
  H      -7.133494     -6.500324      4.213633
  H      -5.873206     -5.613797      1.574103
  H      -6.108838     -7.287355      2.142182
  H      -2.446745     -4.554709      0.949586
  H      -4.201999     -4.535709      0.713855
  H      -2.497759     -6.299212      2.541190
  H      -3.596124     -6.836305      1.239161
  C      -3.954840     -1.218499      2.342210
  C      -2.977520     -2.379151      2.176113
  C      -1.659327     -2.115123      2.943629
  C      -0.623917     -3.164645      2.652521
  C      -0.476757     -4.283513      3.482175
  C       0.453603     -5.279418      3.182878
  C       1.239613     -5.184395      2.029166
  S       2.394202     -6.483505      1.651919
  C       3.981539     -5.761072      1.999484
  C       5.088435     -6.622788      1.908656
  C       6.371329     -6.143246      2.167525
  C       6.571302     -4.804168      2.518597
  C       5.469489     -3.951882      2.609578
  C       4.178946     -4.420513      2.354243
  C       1.084005     -4.083104      1.174805
  C       0.171970     -3.080715      1.498353
  C      -8.657746     -4.323649      5.205693
  C      -7.450327     -3.597397      4.607861
  C      -7.856829     -2.514317      3.560436
  C      -8.287488     -3.064038      2.232260
  C      -7.332300     -3.295730      1.226505
  C      -7.682047     -3.889887      0.018700
  C      -9.006508     -4.293294     -0.205314
  S      -9.488736     -5.045949     -1.741380
  C      -8.431930     -6.472224     -1.837765
  C      -8.191269     -7.006572     -3.113310
  C      -7.413790     -8.156189     -3.253960
  C      -6.854340     -8.775258     -2.133025
  C      -7.091831     -8.238465     -0.864707
  C      -7.882391     -7.099708     -0.710559
  C      -9.976469     -4.045204      0.773458
  C      -9.617449     -3.422668      1.970985
  C      -5.113408     -5.339902      7.587609
  C      -3.677785     -5.378698      7.049128
  C      -2.885030     -4.173236      7.577708
  C      -1.443889     -4.097373      7.145147
  C      -0.608303     -5.225398      7.121031
  C       0.729283     -5.136127      6.743942
  C       1.279346     -3.894246      6.397698
  S       2.931608     -3.703459      5.781866
  C       3.832381     -5.021551      6.565234
  C       3.784603     -5.220804      7.953497
  C       4.549539     -6.229699      8.535842
  C       5.385060     -7.029337      7.747665
  C       5.442523     -6.819350      6.368964
  C       4.661579     -5.826299      5.772680
  C       0.464409     -2.754753      6.430135
  C      -0.879738     -2.865717      6.786280
  H      -4.253772     -1.101236      3.390699
  H      -3.492102     -0.278491      2.006332
  H      -4.861645     -1.385879      1.745275
  H      -2.716573     -2.429762      1.102669
  H      -1.893665     -2.094638      4.019239
  H      -1.279233     -1.121032      2.657982
  H      -1.081767     -4.363918      4.386563
  H       0.588063     -6.125939      3.857420
  H       4.939089     -7.671362      1.642216
  H       7.220954     -6.825106      2.097619
  H       7.575567     -4.432439      2.725620
  H       5.606631     -2.907631      2.896608
  H       3.327956     -3.748312      2.452473
  H       1.690249     -4.011094      0.270507
  H       0.067406     -2.216861      0.836585
  H      -9.311342     -3.597260      5.709512
  H      -8.329916     -5.059519      5.954292
  H      -9.260277     -4.848339      4.450934
  H      -6.980614     -3.032972      5.426440
  H      -6.976124     -1.871258      3.416943
  H      -8.654772     -1.897102      4.002778
  H      -6.294023     -3.013810      1.409727
  H      -6.928162     -4.057708     -0.752356
  H      -8.607291     -6.513164     -3.993884
  H      -7.233226     -8.561422     -4.251255
  H      -6.236870     -9.667210     -2.247344
  H      -6.664471     -8.714984      0.020244
  H      -8.071922     -6.694317      0.283456
  H     -11.009062     -4.351064      0.597857
  H     -10.383989     -3.234011      2.725878
  H      -5.679076     -6.218086      7.244079
  H      -5.625166     -4.438319      7.219730
  H      -5.126499     -5.323684      8.688103
  H      -3.199469     -6.291777      7.447949
  H      -2.927338     -4.221155      8.681075
  H      -3.397133     -3.244590      7.292225
  H      -1.010743     -6.203605      7.392983
  H       1.348768     -6.033216      6.713098
  H       3.145005     -4.586958      8.569241
  H       4.503709     -6.383646      9.615597
  H       5.988369     -7.812260      8.210001
  H       6.086906     -7.438973      5.742661
  H       4.690094     -5.676380      4.693438
  H       0.882578     -1.782043      6.163227
  H      -1.510030     -1.973036      6.792740
  N      -4.531840     -2.721617      5.183823
  N      -4.663617     -1.745513      5.960896
  H      -4.567779     -0.840914      5.466175
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677435186923
  N      -3.536211     -3.686747      2.556316
  C      -3.407147     -4.675770      1.483577
  C      -3.452783     -6.086433      2.043121
  N      -4.520564     -6.191503      3.061481
  C      -5.873302     -6.256710      2.465398
  C      -6.906594     -5.732881      3.449036
  N      -6.423576     -4.500868      4.080197
  Mo     -4.471182     -4.240982      4.243097
  N      -3.671940     -5.491792      5.582487
  C      -3.270419     -6.805264      5.072695
  C      -4.265909     -7.286243      4.025441
  H      -3.235876     -7.549432      5.886277
  H      -2.249419     -6.770120      4.644488
  H      -5.218941     -7.519390      4.520082
  H      -3.915042     -8.193122      3.498918
  H      -7.841742     -5.561398      2.890998
  H      -7.137295     -6.502465      4.212498
  H      -5.873420     -5.613085      1.575677
  H      -6.108725     -7.287283      2.142110
  H      -2.444685     -4.554105      0.956744
  H      -4.199492     -4.533218      0.718123
  H      -2.499409     -6.300686      2.545513
  H      -3.597653     -6.834541      1.242105
  C      -3.948212     -1.215113      2.357381
  C      -2.976680     -2.379034      2.181348
  C      -1.653108     -2.119154      2.941133
  C      -0.620922     -3.170639      2.646183
  C      -0.472053     -4.288483      3.477009
  C       0.456906     -5.285206      3.176358
  C       1.239613     -5.192036      2.020259
  S       2.394587     -6.490706      1.642310
  C       3.981343     -5.769080      1.994690
  C       5.087935     -6.631672      1.908484
  C       6.370382     -6.152686      2.170665
  C       6.570217     -4.813295      2.520574
  C       5.468686     -3.960183      2.607209
  C       4.178599     -4.428233      2.348518
  C       1.081521     -4.092295      1.164368
  C       0.171037     -3.088885      1.489220
  C      -8.663066     -4.329682      5.206630
  C      -7.456467     -3.601089      4.609971
  C      -7.864654     -2.517277      3.563801
  C      -8.293464     -3.065984      2.234597
  C      -7.337104     -3.296205      1.229585
  C      -7.685076     -3.890026      0.021103
  C      -9.008932     -4.294463     -0.204540
  S      -9.489643     -5.046791     -1.741175
  C      -8.426877     -6.468387     -1.840966
  C      -8.181854     -6.997602     -3.117763
  C      -7.399577     -8.143716     -3.260740
  C      -6.839570     -8.764083     -2.140833
  C      -7.081372     -8.232339     -0.871190
  C      -7.876770     -7.097299     -0.714807
  C      -9.980121     -4.047687      0.773408
  C      -9.622842     -3.425552      1.971669
  C      -5.112324     -5.336882      7.592459
  C      -3.677672     -5.375258      7.051568
  C      -2.884404     -4.168851      7.577228
  C      -1.443860     -4.094011      7.142639
  C      -0.607662     -5.221771      7.122953
  C       0.729391     -5.133633      6.744025
  C       1.278520     -3.893071      6.391215
  S       2.929757     -3.705282      5.771823
  C       3.832238     -5.018834      6.560658
  C       3.786157     -5.211738      7.949866
  C       4.552856     -6.217048      8.536043
  C       5.388496     -7.019369      7.750719
  C       5.444171     -6.815734      6.370967
  C       4.661456     -5.826421      5.770865
  C       0.462975     -2.753969      6.418908
  C      -0.880774     -2.863953      6.777119
  H      -4.226420     -1.088301      3.410468
  H      -3.488658     -0.279112      2.006228
  H      -4.866323     -1.383915      1.778512
  H      -2.723519     -2.427565      1.105898
  H      -1.881781     -2.097895      4.017979
  H      -1.272202     -1.125937      2.653483
  H      -1.074492     -4.366810      4.383347
  H       0.593298     -6.130786      3.851717
  H       4.938672     -7.680551      1.643183
  H       7.219721     -6.835275      2.104380
  H       7.574084     -4.441951      2.730220
  H       5.605671     -2.915708      2.893523
  H       3.327798     -3.755410      2.443590
  H       1.684998     -4.022104      0.258100
  H       0.064901     -2.225946      0.826511
  H      -9.317885     -3.604609      5.710779
  H      -8.334528     -5.065673      5.954814
  H      -9.264533     -4.854595      4.451153
  H      -6.987895     -3.036881      5.429378
  H      -6.985443     -1.871831      3.421797
  H      -8.664293     -1.902611      4.006602
  H      -6.299165     -3.013733      1.413876
  H      -6.930103     -4.056727     -0.749143
  H      -8.598169     -6.502855     -3.997429
  H      -7.215644     -8.545027     -4.259009
  H      -6.218308     -9.653170     -2.256930
  H      -6.653586     -8.709915      0.012970
  H      -8.069693     -6.695837      0.280130
  H     -11.012250     -4.354486      0.596730
  H     -10.390287     -3.238226      2.725981
  H      -5.677836     -6.216053      7.251211
  H      -5.625679     -4.436292      7.224376
  H      -5.123420     -5.319214      8.692946
  H      -3.197998     -6.287638      7.450360
  H      -2.925457     -4.214904      8.680753
  H      -3.397177     -3.240827      7.290848
  H      -1.009423     -6.198796      7.400098
  H       1.349449     -6.030441      6.716774
  H       3.146475     -4.575784      8.563356
  H       4.508301     -6.366056      9.616546
  H       5.993247     -7.799422      8.215999
  H       6.088583     -7.437615      5.746919
  H       4.688616     -5.681712      4.690858
  H       0.880352     -1.782423      6.146605
  H      -1.511420     -1.971543      6.779577
  N      -4.542016     -2.722406      5.188648
  N      -4.681159     -1.749797      5.968839
  H      -4.595214     -0.842805      5.476816
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677435230446
  N      -3.537729     -3.686158      2.558208
  C      -3.408076     -4.675152      1.485409
  C      -3.453300     -6.085812      2.044837
  N      -4.521197     -6.191254      3.063022
  C      -5.873769     -6.257361      2.466607
  C      -6.907653     -5.734204      3.449987
  N      -6.425394     -4.502067      4.081584
  Mo     -4.473130     -4.240691      4.244453
  N      -3.672421     -5.490628      5.583754
  C      -3.270312     -6.803971      5.074065
  C      -4.265924     -7.285647      4.027212
  H      -3.235181     -7.547978      5.887777
  H      -2.249401     -6.768365      4.645567
  H      -5.218729     -7.518972      4.522204
  H      -3.914886     -8.192563      3.500872
  H      -7.842744     -5.563119      2.891717
  H      -7.138159     -6.504008      4.213280
  H      -5.874071     -5.613618      1.576950
  H      -6.108384     -7.288057      2.143133
  H      -2.445598     -4.553083      0.958721
  H      -4.200356     -4.532672      0.719895
  H      -2.499923     -6.299827      2.547310
  H      -3.597857     -6.833896      1.243752
  C      -3.948635     -1.213996      2.361661
  C      -2.978364     -2.378562      2.182927
  C      -1.653520     -2.119955      2.940781
  C      -0.623068     -3.173249      2.646471
  C      -0.476207     -4.290776      3.478158
  C       0.451457     -5.289036      3.178662
  C       1.234718     -5.197805      2.022746
  S       2.388557     -6.497884      1.646204
  C       3.975778     -5.774894      1.993791
  C       5.082452     -6.637414      1.908463
  C       6.365248     -6.157057      2.166381
  C       6.565310     -4.816411      2.511283
  C       5.463696     -3.963342      2.597010
  C       4.173314     -4.432733      2.342371
  C       1.078500     -4.098505      1.165959
  C       0.169290     -3.093539      1.489671
  C      -8.665984     -4.332786      5.206090
  C      -7.458979     -3.603175      4.611505
  C      -7.866256     -2.518249      3.566254
  C      -8.291570     -3.065510      2.235407
  C      -7.332729     -3.292992      1.232152
  C      -7.677340     -3.885465      0.022049
  C      -9.000205     -4.291222     -0.207003
  S      -9.476723     -5.041869     -1.745768
  C      -8.415880     -6.465119     -1.842276
  C      -8.165769     -6.993214     -3.118581
  C      -7.384829     -8.140500     -3.259325
  C      -6.831196     -8.763231     -2.137554
  C      -7.078111     -8.232652     -0.868399
  C      -7.872320     -7.096451     -0.714307
  C      -9.973817     -4.047124      0.769196
  C      -9.619921     -3.426363      1.969159
  C      -5.112041     -5.336229      7.594509
  C      -3.677626     -5.373944      7.052907
  C      -2.884317     -4.167508      7.578584
  C      -1.444010     -4.092065      7.143272
  C      -0.608179     -5.220034      7.120353
  C       0.728574     -5.131522      6.740443
  C       1.277899     -3.890322      6.390244
  S       2.928880     -3.701787      5.770396
  C       3.831606     -5.015790      6.558164
  C       3.784808     -5.210504      7.947074
  C       4.551776     -6.216097      8.532472
  C       5.388299     -7.016958      7.746652
  C       5.444533     -6.811628      6.367180
  C       4.661592     -5.822021      5.767864
  C       0.462873     -2.750925      6.421482
  C      -0.880683     -2.861263      6.780369
  H      -4.220445     -1.084137      3.416050
  H      -3.490770     -0.279076      2.005463
  H      -4.870175     -1.384113      1.788689
  H      -2.727436     -2.426540      1.106937
  H      -1.881267     -2.097328      4.017773
  H      -1.271450     -1.127530      2.651875
  H      -1.079370     -4.367622      4.384076
  H       0.586261     -6.134465      3.854543
  H       4.933027     -7.687231      1.647038
  H       7.214677     -6.839585      2.100796
  H       7.569445     -4.444014      2.717699
  H       5.600875     -2.917796      2.879244
  H       3.322477     -3.759718      2.436325
  H       1.682464     -4.029891      0.259873
  H       0.064559     -2.231003      0.826228
  H      -9.321728     -3.608447      5.710062
  H      -8.337978     -5.069233      5.954059
  H      -9.266304     -4.857336      4.449463
  H      -6.991445     -3.039829      5.432079
  H      -6.987481     -1.871649      3.426998
  H      -8.667443     -1.905099      4.008378
  H      -6.295538     -3.009345      1.419023
  H      -6.920523     -4.050016     -0.746833
  H      -8.577126     -6.496713     -3.999599
  H      -7.196916     -8.540895     -4.257213
  H      -6.210930     -9.653240     -2.251822
  H      -6.655430     -8.712083      0.017223
  H      -8.069457     -6.696089      0.280282
  H     -11.005179     -4.354932      0.589797
  H     -10.389171     -3.241139      2.722154
  H      -5.677297     -6.215628      7.253401
  H      -5.626077     -4.435806      7.226999
  H      -5.122473     -5.318819      8.695022
  H      -3.197524     -6.286267      7.451289
  H      -2.924737     -4.213914      8.682077
  H      -3.397564     -3.239591      7.292847
  H      -1.010078     -6.197628      7.395269
  H       1.348195     -6.028552      6.710445
  H       3.144445     -4.575711      8.561034
  H       4.506693     -6.366418      9.612769
  H       5.993252     -7.797235      8.211293
  H       6.089601     -7.432385      5.742713
  H       4.689233     -5.676025      4.688060
  H       0.880520     -1.778878      6.151371
  H      -1.510843     -1.968440      6.785875
  N      -4.545913     -2.722302      5.190114
  N      -4.687595     -1.750458      5.970827
  H      -4.606101     -0.842983      5.478772
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677436277277
  N      -3.537670     -3.687394      2.558396
  C      -3.408364     -4.676729      1.485895
  C      -3.453514     -6.087170      2.045899
  N      -4.521437     -6.192274      3.064103
  C      -5.874095     -6.257901      2.467818
  C      -6.907643     -5.734115      3.451213
  N      -6.424868     -4.502009      4.082418
  Mo     -4.472499     -4.241502      4.245128
  N      -3.672693     -5.491769      5.584741
  C      -3.270978     -6.805307      5.075343
  C      -4.266551     -7.286728      4.028324
  H      -3.236311     -7.549226      5.889155
  H      -2.249986     -6.770202      4.647053
  H      -5.219488     -7.519807      4.523178
  H      -3.915676     -8.193715      3.502004
  H      -7.842718     -5.562772      2.892998
  H      -7.138384     -6.503656      4.214702
  H      -5.874243     -5.614360      1.578020
  H      -6.109222     -7.288553      2.144607
  H      -2.446044     -4.554933      0.958858
  H      -4.200868     -4.534524      0.720559
  H      -2.500140     -6.300734      2.548586
  H      -3.597860     -6.835699      1.245191
  C      -3.949509     -1.215593      2.360774
  C      -2.978583     -2.379740      2.182758
  C      -1.653922     -2.120297      2.940759
  C      -0.622716     -3.172782      2.646092
  C      -0.474684     -4.290283      3.477570
  C       0.453463     -5.287920      3.177456
  C       1.236121     -5.196046      2.021197
  S       2.390202     -6.495681      1.643894
  C       3.977371     -5.773201      1.992604
  C       5.083991     -6.635754      1.906614
  C       6.366716     -6.155931      2.165859
  C       6.566788     -4.815774      2.512679
  C       5.465234     -3.962674      2.599028
  C       4.174892     -4.431541      2.343146
  C       1.078895     -4.096646      1.164715
  C       0.169168     -3.092352      1.488997
  C      -8.665439     -4.330727      5.206718
  C      -7.457982     -3.602226      4.611669
  C      -7.864549     -2.517857      3.565561
  C      -8.290533     -3.065864      2.235203
  C      -7.332058     -3.295041      1.231970
  C      -7.677548     -3.887619      0.022158
  C      -9.000933     -4.291849     -0.206587
  S      -9.478425     -5.041847     -1.745404
  C      -8.417486     -6.464953     -1.843443
  C      -8.169019     -6.992914     -3.120114
  C      -7.388064     -8.140052     -3.261992
  C      -6.832831     -8.762791     -2.141021
  C      -7.078117     -8.232355     -0.871494
  C      -7.872250     -7.096251     -0.716254
  C      -9.974100     -4.046321      0.769689
  C      -9.619311     -3.425465      1.969342
  C      -5.112660     -5.336540      7.595115
  C      -3.678131     -5.374645      7.053830
  C      -2.884977     -4.167894      7.578846
  C      -1.444666     -4.092565      7.143498
  C      -0.608418     -5.220206      7.121814
  C       0.728430     -5.131519      6.742139
  C       1.277320     -3.890505      6.390737
  S       2.928400     -3.701517      5.771230
  C       3.831310     -5.015518      6.558899
  C       3.786483     -5.208554      7.948118
  C       4.553330     -6.214248      8.533487
  C       5.387843     -7.016840      7.747267
  C       5.442260     -6.813095      6.367492
  C       4.659389     -5.823362      5.768260
  C       0.461744     -2.751419      6.420507
  C      -0.881777     -2.861939      6.779309
  H      -4.223312     -1.086904      3.414791
  H      -3.491476     -0.280176      2.006124
  H      -4.870058     -1.385659      1.786177
  H      -2.727315     -2.428075      1.106855
  H      -1.881623     -2.097996      4.017781
  H      -1.272554     -1.127575      2.651963
  H      -1.077266     -4.367692      4.383863
  H       0.589185     -6.133297      3.853203
  H       4.934558     -7.685197      1.643681
  H       7.216095     -6.838476      2.099745
  H       7.570881     -4.443792      2.720088
  H       5.602407     -2.917536      2.882792
  H       3.324102     -3.758582      2.437719
  H       1.682429     -4.027450      0.258391
  H       0.063632     -2.229732      0.825784
  H      -9.320743     -3.605657      5.710220
  H      -8.337882     -5.066885      5.955168
  H      -9.266094     -4.855412      4.450448
  H      -6.990184     -3.038542      5.431872
  H      -6.985236     -1.872131      3.425627
  H      -8.665159     -1.903659      4.007270
  H      -6.294545     -3.012423      1.418588
  H      -6.921092     -4.053290     -0.746846
  H      -8.581654     -6.496411     -4.000533
  H      -7.201419     -8.540338     -4.260161
  H      -6.212589     -9.652707     -2.256199
  H      -6.654181     -8.711841      0.013491
  H      -8.068014     -6.695908      0.278606
  H     -11.005874     -4.352838      0.590461
  H     -10.388275     -3.238882      2.722290
  H      -5.677994     -6.215906      7.254060
  H      -5.626425     -4.436103      7.227250
  H      -5.123367     -5.318881      8.695618
  H      -3.198226     -6.286840      7.452751
  H      -2.925437     -4.213470      8.682393
  H      -3.398268     -3.240175      7.292449
  H      -1.009898     -6.197686      7.397760
  H       1.348401     -6.028334      6.713267
  H       3.147679     -4.572394      8.562301
  H       4.509757     -6.363308      9.614021
  H       5.992716     -7.797200      8.211878
  H       6.085800     -7.435156      5.742735
  H       4.685649     -5.678562      4.688260
  H       0.878951     -1.779468      6.149374
  H      -1.512393     -1.969471      6.783556
  N      -4.544165     -2.722704      5.190250
  N      -4.684737     -1.750220      5.970356
  H      -4.601551     -0.843181      5.477837
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677436958038
  N      -3.537186     -3.686999      2.558514
  C      -3.407528     -4.676245      1.485948
  C      -3.452645     -6.086724      2.045836
  N      -4.520956     -6.192121      3.063603
  C      -5.873432     -6.257618      2.466878
  C      -6.907235     -5.734006      3.450110
  N      -6.424639     -4.502016      4.081659
  Mo     -4.472285     -4.241560      4.244920
  N      -3.672979     -5.492194      5.584533
  C      -3.271180     -6.805670      5.075126
  C      -4.266408     -7.286812      4.027637
  H      -3.236934     -7.549718      5.888840
  H      -2.250009     -6.770650      4.647255
  H      -5.219520     -7.519966      4.522121
  H      -3.915395     -8.193677      3.501201
  H      -7.842162     -5.562542      2.891692
  H      -7.138187     -6.503694      4.213388
  H      -5.873325     -5.613901      1.577220
  H      -6.108488     -7.288209      2.143389
  H      -2.445125     -4.554315      0.959099
  H      -4.199891     -4.534033      0.720470
  H      -2.499436     -6.299997      2.548963
  H      -3.596408     -6.835308      1.245076
  C      -3.948532     -1.214994      2.361746
  C      -2.977929     -2.379312      2.183124
  C      -1.653036     -2.120126      2.940864
  C      -0.621772     -3.172435      2.645784
  C      -0.473334     -4.290000      3.477089
  C       0.455025     -5.287372      3.176694
  C       1.237497     -5.195137      2.020331
  S       2.391856     -6.494431      1.642704
  C       3.978869     -5.771950      1.992087
  C       5.085677     -6.634197      1.905359
  C       6.368273     -6.154376      2.165236
  C       6.568038     -4.814519      2.513403
  C       5.466302     -3.961721      2.600457
  C       4.176076     -4.430592      2.343971
  C       1.079872     -4.095652      1.164036
  C       0.169942     -3.091644      1.488594
  C      -8.665355     -4.331088      5.205697
  C      -7.457855     -3.602388      4.610973
  C      -7.864428     -2.517733      3.565130
  C      -8.290637     -3.065391      2.234685
  C      -7.332364     -3.294396      1.231218
  C      -7.678084     -3.886960      0.021463
  C      -9.001491     -4.291259     -0.207016
  S      -9.478903     -5.041838     -1.745595
  C      -8.418648     -6.465557     -1.842335
  C      -8.170293     -6.994757     -3.118508
  C      -7.389769     -8.142326     -3.259283
  C      -6.834843     -8.764257     -2.137704
  C      -7.080007     -8.232579     -0.868672
  C      -7.873721     -7.096033     -0.714529
  C      -9.974491     -4.045758      0.769417
  C      -9.619475     -3.424942      1.969026
  C      -5.113366     -5.336794      7.594618
  C      -3.678724     -5.375010      7.053614
  C      -2.885631     -4.168203      7.578483
  C      -1.445267     -4.093042      7.143257
  C      -0.609098     -5.220704      7.121589
  C       0.727808     -5.132089      6.742001
  C       1.276777     -3.891147      6.390594
  S       2.927949     -3.701991      5.771363
  C       3.830664     -5.016248      6.558902
  C       3.786060     -5.208988      7.948174
  C       4.552583     -6.214914      8.533571
  C       5.386567     -7.018019      7.747302
  C       5.440817     -6.814542      6.367486
  C       4.658251     -5.824552      5.768250
  C       0.461243     -2.751994      6.420317
  C      -0.882264     -2.862434      6.779092
  H      -4.221545     -1.086193      3.415949
  H      -3.490621     -0.279686      2.006680
  H      -4.869568     -1.385033      1.787943
  H      -2.726990     -2.427394      1.107126
  H      -1.880499     -2.098064      4.017952
  H      -1.271755     -1.127327      2.652214
  H      -1.075692     -4.367674      4.383519
  H       0.591126     -6.132765      3.852341
  H       4.936485     -7.683405      1.641349
  H       7.217803     -6.836675      2.098520
  H       7.572035     -4.442544      2.721290
  H       5.603229     -2.916830      2.885258
  H       3.325148     -3.757889      2.439104
  H       1.683295     -4.026141      0.257666
  H       0.064140     -2.228914      0.825566
  H      -9.320713     -3.606174      5.709359
  H      -8.337828     -5.067445      5.953966
  H      -9.265950     -4.855575      4.449241
  H      -6.990202     -3.038933      5.431422
  H      -6.985084     -1.872031      3.425266
  H      -8.664971     -1.903591      4.007036
  H      -6.294824     -3.011828      1.417702
  H      -6.921777     -4.052744     -0.747667
  H      -8.582657     -6.498876     -3.999406
  H      -7.203193     -8.543584     -4.257078
  H      -6.214926     -9.654514     -2.252032
  H      -6.656317     -8.711440      0.016775
  H      -8.069378     -6.694688      0.279940
  H     -11.006256     -4.352438      0.590413
  H     -10.388260     -3.238551      2.722206
  H      -5.678686     -6.216096      7.253377
  H      -5.627003     -4.436293      7.226735
  H      -5.124277     -5.319239      8.695120
  H      -3.198999     -6.287212      7.452733
  H      -2.926207     -4.213371      8.682043
  H      -3.398863     -3.240556      7.291742
  H      -1.010597     -6.198191      7.397491
  H       1.347678     -6.028974      6.713162
  H       3.147660     -4.572421      8.562360
  H       4.509180     -6.363753      9.614142
  H       5.991190     -7.798565      8.211933
  H       6.083965     -7.436976      5.742698
  H       4.684405     -5.679927      4.688229
  H       0.878484     -1.780054      6.149191
  H      -1.512855     -1.969963      6.783276
  N      -4.544271     -2.722932      5.190296
  N      -4.685360     -1.750594      5.970497
  H      -4.602529     -0.843479      5.478070
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655487-Yf7f/orca E -7593.677436761946
  N      -3.537517     -3.686812      2.559336
  C      -3.407494     -4.676239      1.486933
  C      -3.452290     -6.086609      2.047056
  N      -4.520881     -6.192211      3.064501
  C      -5.873209     -6.257889      2.467464
  C      -6.907258     -5.734437      3.450513
  N      -6.424950     -4.502419      4.082196
  Mo     -4.472612     -4.241569      4.245625
  N      -3.673245     -5.492112      5.585345
  C      -3.271380     -6.805640      5.076232
  C      -4.266407     -7.286869      4.028573
  H      -3.237396     -7.549583      5.890058
  H      -2.250093     -6.770787      4.648616
  H      -5.219581     -7.520063      4.522917
  H      -3.915260     -8.193710      3.502183
  H      -7.842097     -5.563047      2.891918
  H      -7.138284     -6.504190      4.213706
  H      -5.873025     -5.614153      1.577821
  H      -6.108067     -7.288501      2.143910
  H      -2.445106     -4.554178      0.960096
  H      -4.199848     -4.534297      0.721398
  H      -2.499164     -6.299298      2.550600
  H      -3.595409     -6.835483      1.246452
  C      -3.948209     -1.214558      2.363419
  C      -2.978230     -2.379213      2.183720
  C      -1.652709     -2.120383      2.940505
  C      -0.621807     -3.172981      2.645256
  C      -0.473238     -4.290305      3.476860
  C       0.454939     -5.287861      3.176498
  C       1.237071     -5.196052      2.019870
  S       2.391262     -6.495517      1.642341
  C       3.978360     -5.772900      1.991012
  C       5.085252     -6.634981      1.903655
  C       6.367886     -6.155028      2.163091
  C       6.567612     -4.815205      2.511421
  C       5.465793     -3.962573      2.599090
  C       4.175520     -4.431574      2.343064
  C       1.079288     -4.096822      1.163277
  C       0.169563     -3.092628      1.487799
  C      -8.666001     -4.331803      5.205599
  C      -7.458362     -3.602951      4.611321
  C      -7.864701     -2.518204      3.565492
  C      -8.290317     -3.065751      2.234808
  C      -7.331632     -3.294626      1.231702
  C      -7.676924     -3.886874      0.021668
  C      -9.000279     -4.290984     -0.207453
  S      -9.476941     -5.040900     -1.746620
  C      -8.416896     -6.464811     -1.843224
  C      -8.167906     -6.993643     -3.119421
  C      -7.387509     -8.141308     -3.260114
  C      -6.833373     -8.763722     -2.138414
  C      -7.079186     -8.232422     -0.869349
  C      -7.872748     -7.095756     -0.715298
  C      -9.973651     -4.045703      0.768652
  C      -9.619062     -3.425219      1.968557
  C      -5.113536     -5.336244      7.595501
  C      -3.678922     -5.374534      7.054407
  C      -2.885820     -4.167550      7.578762
  C      -1.445491     -4.092517      7.143359
  C      -0.609297     -5.220120      7.121731
  C       0.727618     -5.131496      6.742061
  C       1.276524     -3.890622      6.390462
  S       2.927714     -3.701210      5.771317
  C       3.830373     -5.015664      6.558694
  C       3.786254     -5.207898      7.948056
  C       4.552529     -6.213991      8.533489
  C       5.385797     -7.017756      7.747127
  C       5.439611     -6.814768      6.367230
  C       4.657271     -5.824583      5.767989
  C       0.460917     -2.751478      6.420075
  C      -0.882528     -2.861920      6.778980
  H      -4.218822     -1.084682      3.418109
  H      -3.490856     -0.279702      2.006485
  H      -4.870596     -1.385017      1.791921
  H      -2.728276     -2.427177      1.107481
  H      -1.879563     -2.097995      4.017721
  H      -1.271302     -1.127757      2.651415
  H      -1.075312     -4.367684      4.383511
  H       0.591199     -6.133038      3.852382
  H       4.936100     -7.684153      1.639473
  H       7.217493     -6.837185      2.095858
  H       7.571648     -4.443132      2.718948
  H       5.602688     -2.917711      2.884020
  H       3.324550     -3.758989      2.438647
  H       1.682479     -4.027630      0.256728
  H       0.063661     -2.230065      0.824569
  H      -9.321544     -3.606985      5.709162
  H      -8.338629     -5.068212      5.953888
  H      -9.266364     -4.856251      4.448929
  H      -6.991043     -3.039570      5.432017
  H      -6.985396     -1.872358      3.426056
  H      -8.665514     -1.904237      4.007147
  H      -6.294157     -3.012140      1.418686
  H      -6.920367     -4.052509     -0.747249
  H      -8.579672     -6.497399     -4.000394
  H      -7.200416     -8.542274     -4.257929
  H      -6.213569     -9.654066     -2.252671
  H      -6.656136     -8.711704      0.016174
  H      -8.068902     -6.694683      0.279182
  H     -11.005374     -4.352206      0.589101
  H     -10.388129     -3.238920      2.721472
  H      -5.678848     -6.215586      7.254351
  H      -5.627229     -4.435778      7.227617
  H      -5.124356     -5.318645      8.696003
  H      -3.199222     -6.286650      7.453759
  H      -2.926269     -4.212128      8.682354
  H      -3.399109     -3.240051      7.291661
  H      -1.010671     -6.197618      7.397768
  H       1.347467     -6.028400      6.713317
  H       3.148408     -4.570798      8.562267
  H       4.509509     -6.362438      9.614128
  H       5.990232     -7.798436      8.211779
  H       6.082222     -7.437691      5.742380
  H       4.683123     -5.680299      4.687917
  H       0.878070     -1.779542      6.148798
  H      -1.513174     -1.969488      6.783092
  N      -4.545328     -2.722941      5.190946
  N      -4.687524     -1.750743      5.971136
  H      -4.605841     -0.843547      5.478666
