139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.440798309536
  N      -3.139169     -3.473590      2.443032
  C      -2.845280     -4.410304      1.352699
  C      -2.231272     -5.689345      1.890365
  N      -3.075094     -6.238982      2.966670
  C      -4.263535     -6.961798      2.468867
  C      -5.354323     -6.795348      3.511593
  N      -5.559782     -5.361843      3.758744
  Mo     -3.851591     -4.338562      4.131366
  N      -2.767469     -5.399976      5.555915
  C      -1.693721     -6.193333      4.967830
  C      -2.295919     -7.079967      3.900762
  H      -1.208286     -6.847562      5.705341
  H      -0.886068     -5.572210      4.525574
  H      -2.981407     -7.784200      4.390196
  H      -1.534775     -7.661517      3.347991
  H      -6.267340     -7.303885      3.168223
  H      -5.048659     -7.306639      4.444240
  H      -4.586494     -6.500565      1.526733
  H      -4.019093     -8.022767      2.273486
  H      -2.139584     -4.000984      0.618448
  H      -3.762055     -4.640791      0.777749
  H      -1.250860     -5.458032      2.330399
  H      -2.084433     -6.436452      1.085890
  C      -2.018049     -0.764254     -3.570955
  C      -2.397766     -0.596868     -2.101120
  C      -3.020243     -1.882130     -1.531294
  N      -3.436965     -1.872246     -0.134526
  C      -4.554455     -0.981875      0.153502
  C      -5.051176     -1.222111      1.573594
  C      -3.918498     -1.096645      2.586320
  C      -2.737987     -2.037611      2.258883
  C      -1.555099     -1.750686      3.224245
  C      -1.004046     -0.316978      3.330383
  C       0.274700     -0.515777      4.149615
  C       0.900622     -1.791249      3.551740
  C      -0.291055     -2.615310      2.996365
  C      -2.340776     -1.683759      0.806883
  C     -10.083060      0.371176      4.780895
  C      -9.843628     -1.114823      5.043001
  C      -8.490049     -1.572353      4.504117
  N      -8.268382     -3.009462      4.595864
  C      -8.223715     -3.480842      5.979615
  C      -7.674682     -4.914762      6.056520
  C      -7.847811     -5.626976      4.721453
  C      -6.984382     -4.935392      3.634850
  C      -7.545811     -5.297317      2.221661
  C      -9.001951     -4.821616      1.960741
  C      -9.039767     -4.447790      0.473561
  C      -7.666872     -3.806165      0.247329
  C      -6.714587     -4.711732      1.044018
  C      -7.069130     -3.407415      3.858336
  C      -1.932009     -9.906040     10.478207
  C      -2.487496     -8.641604      9.825568
  C      -2.316181     -8.669815      8.296095
  N      -2.811540     -7.528007      7.539973
  C      -4.274087     -7.355136      7.560093
  C      -4.682838     -6.073307      8.277981
  C      -4.069474     -4.849136      7.585154
  C      -2.642138     -5.099149      7.006522
  C      -1.752644     -3.837352      7.240932
  C      -1.652938     -3.314583      8.712201
  C      -0.152765     -3.095706      8.992876
  C       0.462613     -2.904375      7.602281
  C      -0.287449     -3.938509      6.758475
  C      -2.071417     -6.298202      7.797554
  H      -1.568802      0.150934     -3.982384
  H      -2.900743     -1.007690     -4.182794
  H      -1.291118     -1.581234     -3.701699
  H      -3.108022      0.238539     -1.992848
  H      -1.504318     -0.326094     -1.515091
  H      -3.905822     -2.145870     -2.136472
  H      -2.297233     -2.709371     -1.656318
  H      -4.270419      0.091721      0.043981
  H      -5.353599     -1.183399     -0.578522
  H      -5.858215     -0.510885      1.811853
  H      -5.475044     -2.233348      1.632802
  H      -3.541254     -0.060133      2.575026
  H      -4.277851     -1.302157      3.599752
  H      -1.950533     -2.005124      4.222588
  H      -0.749764      0.088495      2.336460
  H      -1.710313      0.379515      3.803286
  H       0.953870      0.348844      4.123990
  H       0.002779     -0.690007      5.203829
  H       1.590771     -1.522530      2.737473
  H       1.488872     -2.349355      4.294487
  H      -0.392291     -3.588410      3.496479
  H      -0.142851     -2.829820      1.927752
  H      -1.478374     -2.269625      0.457906
  H      -1.997591     -0.627649      0.829015
  H      -9.301557      0.988238      5.250448
  H     -10.075279      0.590558      3.702122
  H     -11.052495      0.698090      5.182654
  H      -9.906791     -1.309014      6.125295
  H     -10.633835     -1.718868      4.567440
  H      -7.678837     -1.007972      5.027030
  H      -8.420469     -1.296125      3.438180
  H      -9.241845     -3.437404      6.395248
  H      -7.597693     -2.800011      6.609305
  H      -6.601830     -4.895185      6.295010
  H      -8.170957     -5.462043      6.871196
  H      -7.560920     -6.685182      4.802973
  H      -8.905388     -5.602307      4.419788
  H      -7.544292     -6.394961      2.138549
  H      -9.743464     -5.588721      2.225334
  H      -9.224167     -3.935411      2.574236
  H      -9.133501     -5.354132     -0.148894
  H      -9.880718     -3.785089      0.220280
  H      -7.665616     -2.787103      0.669987
  H      -7.389218     -3.718544     -0.813259
  H      -5.821107     -4.188120      1.409272
  H      -6.353837     -5.527240      0.398216
  H      -6.143926     -3.075370      4.366125
  H      -7.087330     -2.889744      2.890096
  H      -2.441743    -10.805069     10.097651
  H      -2.055839     -9.889281     11.570507
  H      -0.857686    -10.021667     10.265739
  H      -3.556879     -8.533938     10.072486
  H      -1.979104     -7.756558     10.240464
  H      -1.240534     -8.779727      8.064844
  H      -2.810309     -9.576408      7.904129
  H      -4.733561     -8.232797      8.040647
  H      -4.652758     -7.313652      6.522396
  H      -4.355765     -6.127020      9.329579
  H      -5.780434     -5.986067      8.295068
  H      -4.704965     -4.546262      6.744460
  H      -4.054133     -4.004139      8.288032
  H      -2.230347     -3.059196      6.627986
  H      -2.099811     -4.008457      9.437763
  H      -2.203627     -2.366620      8.811806
  H       0.037778     -2.256266      9.677078
  H       0.277165     -3.998933      9.456886
  H       1.554625     -3.035804      7.585008
  H       0.245754     -1.888309      7.230473
  H       0.129018     -4.937676      6.962968
  H      -0.193502     -3.762913      5.679056
  H      -2.080708     -6.002098      8.867270
  H      -1.013549     -6.484280      7.556820
  N      -4.048294     -2.874550      5.172056
  N      -4.560347     -1.939604      5.977001
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.479356562952
  N      -3.161049     -3.473095      2.479610
  C      -2.874808     -4.399812      1.377850
  C      -2.261737     -5.686667      1.898522
  N      -3.101984     -6.245556      2.973373
  C      -4.292298     -6.966342      2.477331
  C      -5.380827     -6.801561      3.523845
  N      -5.594487     -5.370049      3.767351
  Mo     -3.886023     -4.357120      4.146107
  N      -2.764025     -5.382677      5.550454
  C      -1.703367     -6.197055      4.956585
  C      -2.321024     -7.088054      3.903352
  H      -1.217631     -6.846064      5.697311
  H      -0.894570     -5.588494      4.506513
  H      -3.005718     -7.786506      4.401869
  H      -1.567937     -7.674834      3.347233
  H      -6.294363     -7.307764      3.183435
  H      -5.073416     -7.310080      4.456916
  H      -4.617952     -6.503900      1.536975
  H      -4.048520     -8.026480      2.279941
  H      -2.170647     -3.982748      0.647196
  H      -3.794305     -4.618448      0.804363
  H      -1.277947     -5.461948      2.335306
  H      -2.121221     -6.425432      1.086407
  C      -1.970085     -0.786262     -3.526257
  C      -2.367978     -0.613162     -2.061940
  C      -2.995223     -1.896976     -1.494371
  N      -3.429222     -1.881351     -0.102669
  C      -4.550720     -0.989916      0.167164
  C      -5.065330     -1.222644      1.581983
  C      -3.945932     -1.094352      2.609699
  C      -2.759922     -2.034644      2.298624
  C      -1.586349     -1.744354      3.274672
  C      -1.043576     -0.307936      3.376773
  C       0.229918     -0.495279      4.205885
  C       0.867213     -1.771385      3.621351
  C      -0.315576     -2.604283      3.060721
  C      -2.344842     -1.684914      0.850441
  C     -10.111313      0.379336      4.708147
  C      -9.866220     -1.101855      4.990637
  C      -8.513279     -1.561966      4.452899
  N      -8.289603     -2.998640      4.565411
  C      -8.247097     -3.452104      5.957816
  C      -7.704964     -4.886801      6.051212
  C      -7.881204     -5.615657      4.724785
  C      -7.016457     -4.939784      3.630055
  C      -7.572900     -5.316464      2.218929
  C      -9.023239     -4.831057      1.946590
  C      -9.051327     -4.474300      0.454963
  C      -7.671577     -3.848282      0.226285
  C      -6.731446     -4.753347      1.037145
  C      -7.093344     -3.408141      3.833658
  C      -1.901163     -9.910912     10.423833
  C      -2.451371     -8.634891      9.789733
  C      -2.309193     -8.656231      8.257378
  N      -2.803292     -7.502559      7.518086
  C      -4.262991     -7.309566      7.569195
  C      -4.639292     -6.024940      8.300502
  C      -4.023273     -4.805187      7.601802
  C      -2.608737     -5.072426      7.001035
  C      -1.692644     -3.828377      7.228199
  C      -1.560366     -3.330432      8.703107
  C      -0.051972     -3.146398      8.964651
  C       0.547114     -2.944887      7.568442
  C      -0.236477     -3.950583      6.720130
  C      -2.042476     -6.284552      7.772929
  H      -1.517484      0.127966     -3.935934
  H      -2.844812     -1.033764     -4.147785
  H      -1.240141     -1.602440     -3.644677
  H      -3.080927      0.221370     -1.965977
  H      -1.482238     -0.338240     -1.466222
  H      -3.872962     -2.164674     -2.109002
  H      -2.269391     -2.723587     -1.607042
  H      -4.265335      0.082793      0.056034
  H      -5.340442     -1.195131     -0.573846
  H      -5.871717     -0.507402      1.806211
  H      -5.495493     -2.231664      1.639886
  H      -3.567184     -0.059184      2.597477
  H      -4.318550     -1.289459      3.620426
  H      -1.987020     -1.993369      4.271739
  H      -0.784627      0.092167      2.382060
  H      -1.756914      0.386675      3.840686
  H       0.904401      0.372593      4.178956
  H      -0.049430     -0.662427      5.258449
  H       1.562649     -1.504759      2.811018
  H       1.451539     -2.322165      4.372462
  H      -0.414611     -3.575520      3.564173
  H      -0.158030     -2.822124      1.994164
  H      -1.476065     -2.269113      0.514150
  H      -2.005697     -0.627751      0.872857
  H      -9.329603      1.005046      5.165489
  H     -10.108796      0.583327      3.626219
  H     -11.080026      0.709048      5.109470
  H      -9.923497     -1.280415      6.075786
  H     -10.657002     -1.715282      4.527527
  H      -7.702538     -0.988713      4.962688
  H      -8.452538     -1.302699      3.382288
  H      -9.266566     -3.402026      6.370137
  H      -7.618933     -2.769679      6.576142
  H      -6.632761     -4.866401      6.290558
  H      -8.203316     -5.422504      6.872119
  H      -7.598956     -6.674351      4.818947
  H      -8.937686     -5.589779      4.420967
  H      -7.581456     -6.415340      2.150205
  H      -9.772369     -5.588376      2.217214
  H      -9.239478     -3.935994      2.549283
  H      -9.151503     -5.386808     -0.157422
  H      -9.884670     -3.806552      0.190969
  H      -7.661163     -2.824527      0.637206
  H      -7.389020     -3.776065     -0.834108
  H      -5.834717     -4.232954      1.398605
  H      -6.376223     -5.580116      0.402466
  H      -6.171141     -3.069958      4.340967
  H      -7.109788     -2.902478      2.858984
  H      -2.430373    -10.800448     10.047587
  H      -2.004263     -9.899206     11.518246
  H      -0.832694    -10.039858     10.190519
  H      -3.514225     -8.514068     10.057494
  H      -1.923044     -7.759624     10.200359
  H      -1.239766     -8.779592      8.004953
  H      -2.823352     -9.553188      7.869308
  H      -4.724241     -8.183247      8.054857
  H      -4.662419     -7.259950      6.539435
  H      -4.293276     -6.088116      9.345404
  H      -5.734619     -5.921604      8.339070
  H      -4.670402     -4.490205      6.775479
  H      -3.985498     -3.961969      8.302938
  H      -2.169389     -3.030803      6.643697
  H      -2.010879     -4.025409      9.425233
  H      -2.091408     -2.374376      8.820473
  H       0.164768     -2.321321      9.658161
  H       0.367404     -4.064787      9.408500
  H       1.623828     -3.098359      7.533041
  H       0.345953     -1.919187      7.217423
  H       0.164766     -4.960396      6.903218
  H      -0.154861     -3.758856      5.642319
  H      -2.032519     -5.993577      8.843112
  H      -0.990437     -6.483139      7.516380
  N      -4.131089     -2.891796      5.195163
  N      -4.573849     -2.021111      5.924164
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.483049894292
  N      -3.124524     -3.506507      2.487737
  C      -2.842447     -4.434633      1.382794
  C      -2.247547     -5.728858      1.903029
  N      -3.100045     -6.280350      2.971849
  C      -4.295487     -6.991338      2.470727
  C      -5.393960     -6.808207      3.506313
  N      -5.606076     -5.374053      3.741907
  Mo     -3.882862     -4.398882      4.128355
  N      -2.754881     -5.377460      5.533945
  C      -1.695655     -6.209096      4.952849
  C      -2.322797     -7.113418      3.913824
  H      -1.212147     -6.846231      5.703340
  H      -0.886886     -5.609093      4.493904
  H      -3.010463     -7.801773      4.421992
  H      -1.572410     -7.711611      3.366365
  H      -6.310354     -7.305233      3.159888
  H      -5.102880     -7.315603      4.444739
  H      -4.607836     -6.531957      1.524736
  H      -4.061653     -8.055536      2.282379
  H      -2.127424     -4.024561      0.659707
  H      -3.759684     -4.639098      0.801671
  H      -1.263747     -5.515031      2.345287
  H      -2.110704     -6.467817      1.090718
  C      -1.983208     -0.785534     -3.529434
  C      -2.375561     -0.622137     -2.062475
  C      -2.987042     -1.914349     -1.496927
  N      -3.415172     -1.908505     -0.103111
  C      -4.544327     -1.029557      0.174125
  C      -5.051114     -1.272823      1.589419
  C      -3.927378     -1.135186      2.612260
  C      -2.733021     -2.064480      2.297523
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  C      -1.023603     -0.330534      3.374209
  C       0.267923     -0.513222      4.175871
  C       0.909517     -1.771538      3.558655
  C      -0.273562     -2.611348      3.008273
  C      -2.328619     -1.705655      0.846916
  C     -10.081422      0.385650      4.774755
  C      -9.831193     -1.097207      5.044142
  C      -8.489642     -1.554583      4.476216
  N      -8.267029     -2.993567      4.576433
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  C      -7.024836     -4.934363      3.609351
  C      -7.595249     -5.291739      2.200314
  C      -9.046302     -4.796797      1.948445
  C      -9.085684     -4.412126      0.464023
  C      -7.705350     -3.786936      0.235536
  C      -6.762129     -4.709898      1.021702
  C      -7.088300     -3.404451      3.820263
  C      -1.867492     -9.897136     10.419200
  C      -2.435633     -8.631166      9.780656
  C      -2.272024     -8.645771      8.250554
  N      -2.779937     -7.500787      7.506424
  C      -4.244365     -7.337834      7.538911
  C      -4.654875     -6.062445      8.265948
  C      -4.056664     -4.830543      7.573938
  C      -2.626179     -5.065243      6.995353
  C      -1.747048     -3.799525      7.240955
  C      -1.662648     -3.301740      8.720075
  C      -0.166690     -3.080705      9.018751
  C       0.460792     -2.860712      7.637918
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  C      -2.048715     -6.267907      7.776063
  H      -1.541935      0.134893     -3.937595
  H      -2.858498     -1.039305     -4.147605
  H      -1.245648     -1.593770     -3.654756
  H      -3.096500      0.204675     -1.959861
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  H      -3.864787     -2.188890     -2.108497
  H      -2.253272     -2.733085     -1.615981
  H      -4.270276      0.046398      0.066032
  H      -5.334888     -1.240017     -0.564353
  H      -5.861920     -0.564213      1.819020
  H      -5.475067     -2.285474      1.644319
  H      -3.557431     -0.096743      2.595283
  H      -4.295735     -1.323536      3.624334
  H      -1.926433     -2.042653      4.262976
  H      -0.788263      0.085565      2.380499
  H      -1.736283      0.348333      3.861521
  H       0.930428      0.363826      4.148525
  H       0.011266     -0.699167      5.231177
  H       1.584555     -1.483261      2.738638
  H       1.516377     -2.325921      4.288730
  H      -0.349340     -3.592630      3.494518
  H      -0.135961     -2.807241      1.934908
  H      -1.455738     -2.280295      0.504889
  H      -1.998828     -0.645518      0.869512
  H      -9.289984      1.008337      5.219307
  H     -10.101283      0.595582      3.694130
  H     -11.041417      0.713574      5.197911
  H      -9.865648     -1.281443      6.129217
  H     -10.631810     -1.707856      4.594525
  H      -7.668833     -0.985303      4.971822
  H      -8.453417     -1.290616      3.405495
  H      -9.214457     -3.406297      6.395365
  H      -7.558304     -2.785034      6.577416
  H      -6.589841     -4.885663      6.259617
  H      -8.154575     -5.435549      6.865398
  H      -7.599062     -6.675210      4.791938
  H      -8.937360     -5.577084      4.425931
  H      -7.606628     -6.389502      2.115008
  H      -9.795536     -5.556457      2.212027
  H      -9.254908     -3.912715      2.569661
  H      -9.194352     -5.312504     -0.164593
  H      -9.918604     -3.736353      0.219764
  H      -7.684948     -2.771074      0.665898
  H      -7.431235     -3.696383     -0.825627
  H      -5.862159     -4.196114      1.385071
  H      -6.413874     -5.525675      0.369255
  H      -6.159413     -3.071824      4.313196
  H      -7.120731     -2.894529      2.848402
  H      -2.372838    -10.796560     10.033776
  H      -1.985698     -9.890299     11.512134
  H      -0.793485    -10.003151     10.200220
  H      -3.504275     -8.533181     10.033987
  H      -1.931396     -7.746194     10.200586
  H      -1.196869     -8.745962      8.012603
  H      -2.761742     -9.552280      7.853216
  H      -4.693818     -8.221419      8.017714
  H      -4.632969     -7.294268      6.504447
  H      -4.321003     -6.118741      9.315209
  H      -5.752477     -5.980690      8.290530
  H      -4.703021     -4.535575      6.741064
  H      -4.050759     -3.982273      8.270180
  H      -2.229983     -3.007388      6.652879
  H      -2.113476     -4.007953      9.430323
  H      -2.220302     -2.359642      8.823005
  H       0.011619     -2.251672      9.718383
  H       0.265292     -3.988974      9.471443
  H       1.557637     -2.987503      7.627543
  H       0.239116     -1.839742      7.284488
  H       0.144869     -4.883757      6.965060
  H      -0.170812     -3.692047      5.695243
  H      -2.065327     -5.978444      8.846233
  H      -0.988047     -6.444612      7.542050
  N      -4.178246     -2.903511      5.185918
  N      -4.504507     -2.072977      5.826978
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.492422430082
  N      -3.172012     -3.477224      2.526141
  C      -2.903398     -4.388247      1.403455
  C      -2.302875     -5.691392      1.895154
  N      -3.139610     -6.260575      2.968144
  C      -4.338631     -6.970546      2.476185
  C      -5.421201     -6.806052      3.530413
  N      -5.636940     -5.375501      3.778249
  Mo     -3.910192     -4.401720      4.158217
  N      -2.740659     -5.374872      5.530934
  C      -1.701538     -6.213480      4.923013
  C      -2.352804     -7.105972      3.890182
  H      -1.209923     -6.859705      5.660722
  H      -0.895749     -5.616936      4.453761
  H      -3.036553     -7.792414      4.406283
  H      -1.616472     -7.706034      3.325726
  H      -6.339936     -7.305349      3.192484
  H      -5.112613     -7.320020      4.459748
  H      -4.666963     -6.500247      1.540720
  H      -4.102962     -8.031185      2.270855
  H      -2.197531     -3.966239      0.677241
  H      -3.828174     -4.583128      0.830597
  H      -1.312784     -5.484667      2.326421
  H      -2.177705     -6.417536      1.069456
  C      -1.891724     -0.768539     -3.466716
  C      -2.320617     -0.600850     -2.010508
  C      -2.945556     -1.891638     -1.456536
  N      -3.409007     -1.881691     -0.074130
  C      -4.544376     -1.001581      0.171642
  C      -5.086941     -1.240898      1.574280
  C      -3.989822     -1.102327      2.625193
  C      -2.787557     -2.032125      2.343184
  C      -1.633243     -1.731916      3.337636
  C      -1.117838     -0.286178      3.458306
  C       0.154570     -0.455743      4.292645
  C       0.818995     -1.714766      3.701465
  C      -0.344135     -2.565159      3.125329
  C      -2.347302     -1.675103      0.902546
  C     -10.137762      0.401113      4.607295
  C      -9.878769     -1.069327      4.931084
  C      -8.536962     -1.540979      4.375375
  N      -8.306930     -2.974235      4.526672
  C      -8.239910     -3.389368      5.933046
  C      -7.706992     -4.826026      6.053354
  C      -7.912677     -5.586053      4.748920
  C      -7.056583     -4.943332      3.628259
  C      -7.617337     -5.357008      2.231016
  C      -9.062146     -4.862645      1.945011
  C      -9.084690     -4.539192      0.445580
  C      -7.696052     -3.937774      0.202970
  C      -6.768807     -4.836504      1.035035
  C      -7.128657     -3.407146      3.781677
  C      -1.878466     -9.919516     10.392797
  C      -2.417712     -8.632311      9.771896
  C      -2.308697     -8.654460      8.237036
  N      -2.796495     -7.490605      7.508919
  C      -4.251251     -7.270177      7.592166
  C      -4.585169     -5.977079      8.326781
  C      -3.963015     -4.773296      7.607312
  C      -2.560641     -5.063895      6.986838
  C      -1.619693     -3.838322      7.200046
  C      -1.456371     -3.349183      8.675813
  C       0.058804     -3.204565      8.919402
  C       0.644506     -3.009134      7.516734
  C      -0.173920     -3.990591      6.672470
  C      -2.008778     -6.287445      7.752713
  H      -1.440795      0.150856     -3.866581
  H      -2.751225     -1.024649     -4.105739
  H      -1.150924     -1.576788     -3.571117
  H      -3.044204      0.225972     -1.928464
  H      -1.449944     -0.316960     -1.397075
  H      -3.807365     -2.168599     -2.089341
  H      -2.208626     -2.710298     -1.554266
  H      -4.267115      0.074006      0.067656
  H      -5.316070     -1.213834     -0.586093
  H      -5.902129     -0.530358      1.781684
  H      -5.513598     -2.252217      1.620806
  H      -3.618832     -0.063963      2.614046
  H      -4.384748     -1.285079      3.627119
  H      -2.034658     -1.999987      4.330078
  H      -0.860864      0.126947      2.468728
  H      -1.847308      0.389898      3.924366
  H       0.812357      0.425105      4.275113
  H      -0.127115     -0.634858      5.342527
  H       1.514343     -1.428518      2.897830
  H       1.408968     -2.260918      4.451402
  H      -0.426958     -3.543528      3.616855
  H      -0.176185     -2.768012      2.057785
  H      -1.465389     -2.249144      0.583868
  H      -2.019707     -0.614299      0.931161
  H      -9.347888      1.044048      5.025009
  H     -10.162960      0.570287      3.519658
  H     -11.097801      0.739796      5.021775
  H      -9.908069     -1.212743      6.022465
  H     -10.677869     -1.700504      4.507962
  H      -7.717224     -0.949960      4.846873
  H      -8.505739     -1.316165      3.295614
  H      -9.253089     -3.324739      6.358207
  H      -7.596369     -2.696873      6.519060
  H      -6.629841     -4.808785      6.274180
  H      -8.195515     -5.337663      6.895286
  H      -7.638253     -6.644636      4.864054
  H      -8.973373     -5.556538      4.459408
  H      -7.637185     -6.457472      2.194714
  H      -9.819621     -5.605382      2.232326
  H      -9.269622     -3.952289      2.527445
  H      -9.197118     -5.463729     -0.146171
  H      -9.908644     -3.866064      0.166096
  H      -7.668531     -2.905045      0.590609
  H      -7.412454     -3.894474     -0.858695
  H      -5.865087     -4.318633      1.382533
  H      -6.425906     -5.683875      0.421186
  H      -6.199586     -3.051231      4.256649
  H      -7.168070     -2.934624      2.791542
  H      -2.432591    -10.798298     10.027338
  H      -1.957755     -9.907112     11.489193
  H      -0.817924    -10.068555     10.136449
  H      -3.472030     -8.491451     10.062421
  H      -1.864037     -7.767938     10.172000
  H      -1.247389     -8.797539      7.961720
  H      -2.847803     -9.540940      7.858947
  H      -4.718065     -8.133772      8.090408
  H      -4.673924     -7.214506      6.571758
  H      -4.217297     -6.042552      9.364045
  H      -5.677109     -5.851372      8.389059
  H      -4.623651     -4.460803      6.791685
  H      -3.904717     -3.920902      8.296176
  H      -2.087297     -3.023533      6.632055
  H      -1.915700     -4.033805      9.401656
  H      -1.961765     -2.380448      8.799656
  H       0.304136     -2.388709      9.614241
  H       0.461330     -4.135387      9.352914
  H       1.728618     -3.189557      7.465079
  H       0.461790     -1.976564      7.175647
  H       0.205019     -5.010289      6.846142
  H      -0.100860     -3.795728      5.595014
  H      -1.981264     -5.996102      8.822269
  H      -0.963647     -6.507000      7.486322
  N      -4.204654     -2.919851      5.248516
  N      -4.528247     -2.050306      5.941474
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.492665984780
  N      -3.074487     -3.544527      2.500001
  C      -2.785243     -4.481081      1.402314
  C      -2.229311     -5.785122      1.941629
  N      -3.113539     -6.316127      2.998096
  C      -4.306948     -7.017297      2.478169
  C      -5.427725     -6.806483      3.483861
  N      -5.627648     -5.365748      3.693344
  Mo     -3.890501     -4.432318      4.111761
  N      -2.769923     -5.360616      5.543650
  C      -1.732965     -6.243477      4.996525
  C      -2.374981     -7.150160      3.969639
  H      -1.283117     -6.879099      5.769730
  H      -0.898235     -5.679945      4.537371
  H      -3.090880     -7.803509      4.485126
  H      -1.636521     -7.784908      3.447088
  H      -6.341411     -7.297528      3.122103
  H      -5.167162     -7.305911      4.435471
  H      -4.587708     -6.565477      1.518797
  H      -4.083474     -8.087045      2.309468
  H      -2.043993     -4.087400      0.695646
  H      -3.691272     -4.668997      0.798206
  H      -1.250201     -5.588361      2.401667
  H      -2.091114     -6.531120      1.136164
  C      -1.949453     -0.858300     -3.550424
  C      -2.354569     -0.689706     -2.087515
  C      -2.943222     -1.989030     -1.514138
  N      -3.383215     -1.978778     -0.124156
  C      -4.531938     -1.120906      0.135995
  C      -5.045353     -1.365621      1.548479
  C      -3.933336     -1.191503      2.578146
  C      -2.716490     -2.098236      2.286281
  C      -1.551979     -1.771865      3.259214
  C      -1.098778     -0.308684      3.414991
  C       0.203583     -0.448356      4.208184
  C       0.907387     -1.651689      3.550894
  C      -0.232595     -2.535415      2.978914
  C      -2.308322     -1.749491      0.833521
  C      -9.993225      0.438890      4.860902
  C      -9.755453     -1.049502      5.110536
  C      -8.435915     -1.519386      4.502342
  N      -8.232006     -2.962188      4.579609
  C      -8.147241     -3.446930      5.962884
  C      -7.646249     -4.899558      6.001583
  C      -7.895004     -5.588325      4.665371
  C      -7.041906     -4.911455      3.562511
  C      -7.627627     -5.246458      2.153879
  C      -9.084263     -4.753288      1.931567
  C      -9.145221     -4.330745      0.458065
  C      -7.769790     -3.697157      0.224679
  C      -6.813380     -4.635539      0.976305
  C      -7.078896     -3.382466      3.790103
  C      -1.726450     -9.922820     10.346477
  C      -2.340933     -8.663161      9.739114
  C      -2.201447     -8.646949      8.206676
  N      -2.753407     -7.504385      7.490573
  C      -4.220964     -7.382874      7.552267
  C      -4.651940     -6.123657      8.295451
  C      -4.101413     -4.874257      7.595814
  C      -2.665261     -5.060030      7.011394
  C      -1.811894     -3.780701      7.265234
  C      -1.756168     -3.272677      8.743584
  C      -0.267461     -3.034513      9.064810
  C       0.378948     -2.816462      7.692433
  C      -0.332843     -3.854543      6.820478
  C      -2.053849     -6.256579      7.774008
  H      -1.524546      0.067304     -3.964222
  H      -2.815395     -1.135550     -4.171666
  H      -1.194679     -1.652287     -3.663702
  H      -3.093029      0.122998     -1.997233
  H      -1.478514     -0.384382     -1.492296
  H      -3.809696     -2.288394     -2.130172
  H      -2.191154     -2.792979     -1.618780
  H      -4.279096     -0.040200      0.022870
  H      -5.311615     -1.352614     -0.607765
  H      -5.873858     -0.673567      1.765837
  H      -5.446248     -2.387311      1.608195
  H      -3.585657     -0.145193      2.549200
  H      -4.308026     -1.370219      3.589550
  H      -1.908770     -2.092178      4.252774
  H      -0.889191      0.147784      2.433269
  H      -1.844094      0.317466      3.923837
  H       0.819241      0.462611      4.205919
  H      -0.038416     -0.679846      5.258484
  H       1.562409     -1.303778      2.737720
  H       1.546349     -2.195109      4.261598
  H      -0.254893     -3.533989      3.434245
  H      -0.088860     -2.691473      1.900134
  H      -1.424844     -2.315407      0.504457
  H      -1.993509     -0.684619      0.845816
  H      -9.181873      1.047188      5.289190
  H     -10.039807      0.658776      3.783099
  H     -10.936919      0.775380      5.312965
  H      -9.762608     -1.242784      6.194575
  H     -10.575923     -1.645690      4.677766
  H      -7.594481     -0.967445      4.983109
  H      -8.424043     -1.243617      3.433934
  H      -9.151070     -3.381559      6.409298
  H      -7.476665     -2.798703      6.568503
  H      -6.564761     -4.918670      6.201074
  H      -8.130943     -5.441222      6.826801
  H      -7.643316     -6.657399      4.722511
  H      -8.959809     -5.519849      4.397969
  H      -7.635381     -6.341934      2.046367
  H      -9.825774     -5.524173      2.184307
  H      -9.291285     -3.887385      2.578402
  H      -9.261029     -5.215046     -0.191612
  H      -9.982936     -3.651045      0.242923
  H      -7.744263     -2.691379      0.677726
  H      -7.511067     -3.581881     -0.837954
  H      -5.910393     -4.126384      1.338404
  H      -6.471928     -5.435036      0.300678
  H      -6.131092     -3.068253      4.262733
  H      -7.127007     -2.860890      2.825334
  H      -2.212071    -10.829825      9.953569
  H      -1.826876     -9.937819     11.441105
  H      -0.653585     -9.993987     10.108637
  H      -3.407786     -8.600466     10.010557
  H      -1.855671     -7.771237     10.166684
  H      -1.127831     -8.711940      7.950391
  H      -2.671440     -9.560119      7.800863
  H      -4.636626     -8.281932      8.032804
  H      -4.630938     -7.342846      6.525707
  H      -4.297133     -6.175796      9.338115
  H      -5.750764     -6.071184      8.340603
  H      -4.765128     -4.612709      6.766593
  H      -4.124433     -4.021468      8.286444
  H      -2.291611     -2.995674      6.665551
  H      -2.212058     -3.977967      9.451536
  H      -2.324298     -2.335134      8.830282
  H      -0.108857     -2.199023      9.761559
  H       0.166440     -3.935324      9.530208
  H       1.468212     -2.931068      7.699867
  H       0.153165     -1.800334      7.327624
  H       0.093176     -4.848152      7.031702
  H      -0.210630     -3.670823      5.746419
  H      -2.074313     -5.982006      8.848124
  H      -0.989786     -6.403338      7.533394
  N      -4.224792     -2.902377      5.158498
  N      -4.519685     -1.976111      5.821103
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.497443450990
  N      -3.124013     -3.514268      2.537688
  C      -2.857809     -4.428571      1.412153
  C      -2.284589     -5.737475      1.916711
  N      -3.138158     -6.289723      2.989106
  C      -4.332506     -7.007586      2.491732
  C      -5.439542     -6.815538      3.517112
  N      -5.659650     -5.376089      3.729284
  Mo     -3.913274     -4.453690      4.131180
  N      -2.726025     -5.330424      5.522307
  C      -1.690894     -6.196662      4.941283
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  H      -1.472650      0.191986     -3.865045
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  H       0.131106     -2.328468      9.732529
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  N      -4.294674     -2.913398      5.220856
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139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.496021073303
  N      -3.153037     -3.526370      2.542909
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  Mo     -3.928706     -4.483040      4.131479
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  H      -1.184896      0.086685     -3.812486
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  H      -7.622628     -0.934088      4.908564
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  H     -10.084960     -3.815326      0.257984
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  H      -6.521374     -5.508225      0.345820
  H      -6.175292     -3.064264      4.223255
  H      -7.181762     -2.897090      2.789329
  H      -2.292979    -10.797679     10.008532
  H      -1.777452     -9.900013     11.453134
  H      -0.679820    -10.057861     10.065037
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  H      -1.738928     -7.762939     10.130746
  H      -1.183874     -8.789436      7.903555
  H      -2.780410     -9.547532      7.850998
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  H      -4.673653     -7.255987      6.623012
  H      -4.134655     -6.030845      9.379557
  H      -5.623637     -5.865936      8.443117
  H      -4.630895     -4.532496      6.775738
  H      -3.898123     -3.916862      8.243831
  H      -2.107465     -3.019303      6.592222
  H      -1.870252     -4.023045      9.356600
  H      -1.929223     -2.370945      8.750491
  H       0.351838     -2.378407      9.525317
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  H       1.730825     -3.157770      7.339249
  H       0.449298     -1.951054      7.085070
  H       0.206834     -4.985134      6.743681
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  N      -4.290225     -2.953119      5.258212
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139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.494699284261
  N      -3.155902     -3.519307      2.498745
  C      -2.915963     -4.441186      1.375344
  C      -2.331577     -5.742325      1.884332
  N      -3.158184     -6.275455      2.986772
  C      -4.359648     -7.002935      2.523501
  C      -5.442525     -6.807359      3.569779
  N      -5.653533     -5.366309      3.772073
  Mo     -3.902427     -4.436858      4.119267
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  C      -2.356207     -7.085575      3.931206
  H      -1.160411     -6.779307      5.660707
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  H      -1.917850      0.272950      4.025386
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  H      -0.212329     -0.839287      5.368556
  H       1.437552     -1.434524      2.897728
  H       1.305729     -2.387179      4.379369
  H      -0.491182     -3.601068      3.441019
  H      -0.234592     -2.700411      1.960225
  H      -1.461203     -2.261537      0.571673
  H      -2.018343     -0.638554      0.916429
  H      -9.196142      1.140161      4.955377
  H     -10.089349      0.627970      3.503280
  H     -10.949871      0.859984      5.045109
  H      -9.742921     -1.075876      6.057231
  H     -10.592538     -1.603810      4.594566
  H      -7.606867     -0.884351      4.771122
  H      -8.470307     -1.286107      3.265084
  H      -9.111349     -3.185404      6.422322
  H      -7.435597     -2.584978      6.489321
  H      -6.526558     -4.730843      6.271792
  H      -8.078919     -5.201012      6.976761
  H      -7.630854     -6.579720      4.961031
  H      -8.963481     -5.481642      4.584854
  H      -7.723719     -6.501050      2.309000
  H      -9.884682     -5.620757      2.389978
  H      -9.301944     -3.968067      2.598858
  H      -9.363991     -5.582683     -0.010476
  H     -10.026945     -3.959889      0.263605
  H      -7.742806     -3.032179      0.546929
  H      -7.576512     -4.094047     -0.862795
  H      -5.947311     -4.445991      1.332403
  H      -6.575717     -5.839724      0.458378
  H      -6.151679     -3.026886      4.148023
  H      -7.203272     -2.950520      2.736759
  H      -2.310592    -10.849781      9.797741
  H      -1.854301    -10.008584     11.290241
  H      -0.715558    -10.096138      9.936123
  H      -3.395303     -8.566965      9.917106
  H      -1.807529     -7.818774     10.059998
  H      -1.168789     -8.742497      7.817069
  H      -2.746163     -9.516361      7.681193
  H      -4.642274     -8.155261      7.986371
  H      -4.635478     -7.201155      6.492190
  H      -4.199128     -6.081147      9.300663
  H      -5.657711     -5.900824      8.326185
  H      -4.640869     -4.506483      6.739689
  H      -3.973690     -3.924590      8.246707
  H      -2.102044     -2.942817      6.696414
  H      -2.118960     -4.028650      9.434509
  H      -2.135122     -2.358854      8.874421
  H       0.047840     -2.373185      9.867157
  H       0.248347     -4.108322      9.561022
  H       1.631759     -3.070977      7.815290
  H       0.376281     -1.867662      7.469511
  H       0.200522     -4.891683      7.029416
  H      -0.020424     -3.633880      5.804954
  H      -1.984250     -5.988081      8.786078
  H      -0.938051     -6.438683      7.456489
  N      -4.259798     -2.873469      5.191615
  N      -4.459808     -1.948581      5.864453
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.496379533741
  N      -3.155924     -3.509531      2.492842
  C      -2.910070     -4.423983      1.364265
  C      -2.334224     -5.731901      1.866801
  N      -3.165330     -6.265134      2.968124
  C      -4.370407     -6.989055      2.503489
  C      -5.454024     -6.795580      3.551659
  N      -5.661911     -5.353770      3.760259
  Mo     -3.899181     -4.439930      4.110981
  N      -2.663068     -5.282873      5.481419
  C      -1.656581     -6.166878      4.879691
  C      -2.366046     -7.085950      3.905602
  H      -1.155670     -6.795876      5.625113
  H      -0.859066     -5.597688      4.362664
  H      -3.052570     -7.723139      4.480168
  H      -1.665860     -7.733696      3.345239
  H      -6.371553     -7.302021      3.220937
  H      -5.156974     -7.295360      4.492074
  H      -4.696721     -6.542366      1.555555
  H      -4.134352     -8.054682      2.327485
  H      -2.192312     -4.020499      0.638303
  H      -3.837479     -4.602689      0.789016
  H      -1.332131     -5.540385      2.275606
  H      -2.241513     -6.476364      1.054000
  C      -1.541452     -0.814653     -3.481086
  C      -2.143462     -0.638511     -2.076521
  C      -2.711627     -1.966897     -1.546801
  N      -3.295590     -1.960594     -0.204597
  C      -4.505126     -1.147185     -0.061181
  C      -5.139944     -1.401028      1.304950
  C      -4.130937     -1.172227      2.436844
  C      -2.855245     -2.045040      2.274863
  C      -1.790085     -1.670601      3.344557
  C      -1.395176     -0.192356      3.559159
  C      -0.166525     -0.306911      4.480112
  C       0.636823     -1.489715      3.877960
  C      -0.420656     -2.386980      3.162060
  C      -2.323852     -1.700405      0.859018
  C      -9.958810      0.556555      4.626862
  C      -9.726284     -0.910885      4.985759
  C      -8.433785     -1.443288      4.365783
  N      -8.232360     -2.876508      4.557852
  C      -8.079112     -3.231964      5.976375
  C      -7.569838     -4.673863      6.129768
  C      -7.876155     -5.489711      4.877549
  C      -7.083601     -4.920147      3.669589
  C      -7.751382     -5.410935      2.344878
  C      -9.195233     -4.880883      2.133648
  C      -9.322796     -4.654584      0.621124
  C      -7.931984     -4.141000      0.230556
  C      -6.980141     -5.021525      1.054327
  C      -7.125946     -3.374292      3.741915
  C      -1.767773    -10.047310     10.129132
  C      -2.317545     -8.727972      9.585887
  C      -2.253595     -8.679512      8.047592
  N      -2.766988     -7.482951      7.389836
  C      -4.222314     -7.276588      7.522512
  C      -4.543853     -5.999847      8.291626
  C      -3.947260     -4.785923      7.570656
  C      -2.528822     -5.034822      6.961668
  C      -1.603540     -3.818734      7.264791
  C      -1.534133     -3.377305      8.765233
  C      -0.040531     -3.281519      9.126734
  C       0.646928     -3.043038      7.782978
  C      -0.124724     -3.974399      6.843206
  C      -1.979955     -6.289219      7.678931
  H      -1.138842      0.134821     -3.865007
  H      -2.305308     -1.179323     -4.205337
  H      -0.707648     -1.551961     -3.475494
  H      -2.952477      0.124750     -2.100339
  H      -1.366000     -0.253895     -1.376942
  H      -3.492356     -2.331833     -2.253166
  H      -1.895436     -2.725998     -1.556906
  H      -4.289202     -0.054694     -0.157862
  H      -5.204136     -1.418170     -0.878358
  H      -6.020625     -0.742393      1.439071
  H      -5.501633     -2.438284      1.337547
  H      -3.817218     -0.112293      2.421261
  H      -4.596283     -1.344737      3.416002
  H      -2.218290     -2.014729      4.300759
  H      -1.100145      0.279976      2.604807
  H      -2.212464      0.409486      4.000232
  H       0.426829      0.622507      4.552293
  H      -0.508808     -0.555631      5.502077
  H       1.379556     -1.115302      3.149294
  H       1.197512     -2.042343      4.648759
  H      -0.462476     -3.402594      3.572413
  H      -0.161269     -2.501604      2.093963
  H      -1.394513     -2.249678      0.620656
  H      -2.034354     -0.627173      0.895856
  H      -9.126524      1.188308      4.977640
  H     -10.040732      0.690356      3.536326
  H     -10.883687      0.938507      5.084739
  H      -9.693867     -1.015310      6.082662
  H     -10.569000     -1.530811      4.632754
  H      -7.571140     -0.856578      4.765282
  H      -8.460351     -1.260347      3.276634
  H      -9.062693     -3.126492      6.460970
  H      -7.386081     -2.526019      6.487421
  H      -6.479655     -4.674069      6.278649
  H      -8.015307     -5.133307      7.025804
  H      -7.608279     -6.546722      5.021870
  H      -8.954437     -5.458137      4.661766
  H      -7.819015     -6.506209      2.392278
  H      -9.953417     -5.573058      2.522708
  H      -9.326162     -3.929879      2.668877
  H      -9.522416     -5.607896      0.104593
  H     -10.135929     -3.962752      0.359462
  H      -7.825569     -3.087227      0.536370
  H      -7.733972     -4.187519     -0.850536
  H      -6.030004     -4.528404      1.294173
  H      -6.726920     -5.925423      0.482563
  H      -6.150032     -3.012814      4.116518
  H      -7.236665     -2.953312      2.732152
  H      -2.342613    -10.904533      9.741297
  H      -1.809775    -10.083000     11.228799
  H      -0.715787    -10.194720      9.829716
  H      -3.363937     -8.592438      9.912928
  H      -1.745566     -7.886326     10.011228
  H      -1.198983     -8.807688      7.734506
  H      -2.802795     -9.548726      7.642355
  H      -4.666638     -8.153581      8.017996
  H      -4.682130     -7.205940      6.516792
  H      -4.153157     -6.080976      9.320302
  H      -5.636064     -5.876741      8.378888
  H      -4.619957     -4.510944      6.752384
  H      -3.923420     -3.923408      8.249288
  H      -2.022901     -2.980511      6.691570
  H      -2.064915     -4.069535      9.432124
  H      -2.020153     -2.396012      8.881061
  H       0.171725     -2.499521      9.870989
  H       0.307291     -4.241208      9.547193
  H       1.727496     -3.244454      7.801944
  H       0.509018     -1.992931      7.470753
  H       0.222394     -5.008555      7.005008
  H       0.039414     -3.736566      5.789414
  H      -1.949561     -6.038184      8.759066
  H      -0.934733     -6.502958      7.405650
  N      -4.261266     -2.873591      5.198309
  N      -4.411881     -1.962264      5.892771
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.495802565519
  N      -3.143354     -3.555375      2.533226
  C      -2.883508     -4.451389      1.393967
  C      -2.322193     -5.768022      1.886340
  N      -3.179289     -6.308391      2.964188
  C      -4.371167     -7.025934      2.454087
  C      -5.494505     -6.836464      3.461324
  N      -5.704815     -5.395826      3.691856
  Mo     -3.943537     -4.503666      4.116655
  N      -2.717817     -5.347262      5.484088
  C      -1.700426     -6.218730      4.882740
  C      -2.390218     -7.138125      3.901304
  H      -1.198755     -6.848928      5.624928
  H      -0.905810     -5.636631      4.375276
  H      -3.076522     -7.783790      4.462909
  H      -1.679099     -7.774916      3.344090
  H      -6.403187     -7.331751      3.086967
  H      -5.239440     -7.357219      4.404704
  H      -4.661265     -6.571689      1.497029
  H      -4.131218     -8.091299      2.280241
  H      -2.150657     -4.035772      0.686157
  H      -3.802065     -4.618110      0.798217
  H      -1.326391     -5.587734      2.316934
  H      -2.220013     -6.502563      1.065743
  C      -1.703718     -0.749889     -3.418674
  C      -2.185776     -0.611731     -1.981894
  C      -2.803596     -1.920554     -1.462983
  N      -3.319396     -1.939656     -0.102109
  C      -4.479919     -1.095269      0.112921
  C      -5.067793     -1.385534      1.485450
  C      -4.018023     -1.217396      2.573062
  C      -2.782125     -2.109862      2.343729
  C      -1.684311     -1.755042      3.395020
  C      -1.273038     -0.278701      3.559380
  C      -0.045722     -0.373494      4.485306
  C       0.744884     -1.591820      3.943647
  C      -0.319796     -2.503503      3.259556
  C      -2.298252     -1.753446      0.916497
  C     -10.013955      0.471419      4.721223
  C      -9.806782     -1.016713      4.992067
  C      -8.488898     -1.522703      4.413088
  N      -8.303657     -2.965853      4.520077
  C      -8.227759     -3.419011      5.912606
  C      -7.732847     -4.872757      5.998820
  C      -7.975093     -5.599424      4.686425
  C      -7.126863     -4.956714      3.563087
  C      -7.736746     -5.336022      2.178101
  C      -9.176741     -4.796346      1.945985
  C      -9.241089     -4.435777      0.454989
  C      -7.848151     -3.873165      0.174797
  C      -6.917261     -4.814335      0.960127
  C      -7.164210     -3.422519      3.736229
  C      -1.718662     -9.866329     10.410684
  C      -2.285906     -8.589878      9.795884
  C      -2.248440     -8.635689      8.255644
  N      -2.780954     -7.486378      7.536635
  C      -4.235844     -7.284775      7.691856
  C      -4.544509     -5.962902      8.390398
  C      -3.967995     -4.785992      7.582052
  C      -2.562414     -5.063353      6.951298
  C      -1.629666     -3.826327      7.118540
  C      -1.443655     -3.285668      8.582848
  C       0.083997     -3.154821      8.797832
  C       0.651357     -2.995550      7.376794
  C      -0.189006     -3.990726      6.563741
  C      -1.994159     -6.270735      7.733854
  H      -1.258050      0.181569     -3.795148
  H      -2.530819     -1.013814     -4.084751
  H      -0.950422     -1.539150     -3.504218
  H      -2.923251      0.196152     -1.918872
  H      -1.347088     -0.319086     -1.340218
  H      -3.630286     -2.208847     -2.129500
  H      -2.049494     -2.719219     -1.538721
  H      -4.228902     -0.010617      0.041085
  H      -5.213614     -1.310227     -0.678123
  H      -5.919441     -0.714979      1.674260
  H      -5.447778     -2.419698      1.502664
  H      -3.675305     -0.168620      2.579843
  H      -4.450805     -1.412084      3.555596
  H      -2.119119     -2.052231      4.364294
  H      -0.979854      0.157487      2.587402
  H      -2.081659      0.346121      3.978335
  H       0.555540      0.548086      4.516514
  H      -0.388879     -0.570863      5.516533
  H       1.491609     -1.261080      3.203228
  H       1.303865     -2.112622      4.741783
  H      -0.374891     -3.502366      3.718324
  H      -0.053563     -2.668457      2.201915
  H      -1.423976     -2.342375      0.622095
  H      -1.948092     -0.700988      0.958109
  H      -9.203231      1.065874      5.157559
  H     -10.034510      0.678678      3.645306
  H     -10.958471      0.832817      5.148241
  H      -9.833928     -1.194376      6.073129
  H     -10.628265     -1.599026      4.555290
  H      -7.649579     -0.976262      4.895429
  H      -8.456283     -1.267472      3.344711
  H      -9.234067     -3.336879      6.345542
  H      -7.563019     -2.758596      6.506892
  H      -6.655693     -4.889781      6.203110
  H      -8.221370     -5.386874      6.835658
  H      -7.714570     -6.665680      4.773788
  H      -9.040551     -5.547038      4.417417
  H      -7.788424     -6.434881      2.124141
  H      -9.941363     -5.530180      2.235940
  H      -9.350639     -3.897359      2.559897
  H      -9.403327     -5.342562     -0.153727
  H     -10.052770     -3.729806      0.220854
  H      -7.781290     -2.848145      0.575910
  H      -7.601736     -3.819823     -0.895660
  H      -5.989485     -4.323457      1.283352
  H      -6.616310     -5.660042      0.319851
  H      -6.206837     -3.100499      4.178740
  H      -7.224529     -2.934750      2.757685
  H      -2.293026    -10.752128     10.086866
  H      -1.744417     -9.834419     11.511424
  H      -0.669465    -10.019682     10.103188
  H      -3.328377     -8.444190     10.134209
  H      -1.711669     -7.717696     10.156286
  H      -1.197838     -8.773209      7.929400
  H      -2.800890     -9.532682      7.915246
  H      -4.666614     -8.134125      8.253371
  H      -4.717400     -7.282104      6.692947
  H      -4.127933     -5.980294      9.414394
  H      -5.636475     -5.842274      8.498897
  H      -4.659334     -4.555611      6.760667
  H      -3.930169     -3.882786      8.212187
  H      -2.113977     -3.030636      6.534674
  H      -1.908162     -3.935015      9.339287
  H      -1.931489     -2.303688      8.679716
  H       0.351572     -2.326650      9.474294
  H       0.483267     -4.080157      9.241796
  H       1.738708     -3.183854      7.306954
  H       0.470107     -1.971254      7.016869
  H       0.188192     -5.007050      6.747805
  H      -0.137782     -3.819476      5.475775
  H      -1.948551     -5.953806      8.797648
  H      -0.952074     -6.494811      7.457247
  N      -4.346447     -2.956761      5.241350
  N      -4.511185     -2.073239      5.945437
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.498944847932
  N      -3.124168     -3.529564      2.521177
  C      -2.885666     -4.436966      1.386351
  C      -2.316307     -5.749513      1.882271
  N      -3.155668     -6.279950      2.978526
  C      -4.355467     -6.999828      2.493114
  C      -5.460482     -6.801698      3.516527
  N      -5.662178     -5.359954      3.737977
  Mo     -3.896188     -4.461477      4.124683
  N      -2.663338     -5.304515      5.490631
  C      -1.653996     -6.184946      4.888925
  C      -2.358723     -7.105128      3.914023
  H      -1.151504     -6.814033      5.631739
  H      -0.858660     -5.611474      4.373620
  H      -3.044437     -7.744716      4.485260
  H      -1.656284     -7.748875      3.353043
  H      -6.375905     -7.295894      3.158093
  H      -5.191941     -7.316149      4.458533
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139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.498080476375
  N      -3.158600     -3.551357      2.502229
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  H      -2.266917     -6.536933      1.091619
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  H      -1.128821      0.201369     -3.803649
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  H      -7.659593     -4.106168     -0.891546
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  H      -2.086714    -10.873670      9.795728
  H      -1.501059    -10.027341     11.253900
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  H      -3.174498     -8.598985     10.003226
  H      -1.574195     -7.840603     10.019135
  H      -1.107508     -8.746786      7.715221
  H      -2.687695     -9.548164      7.704123
  H      -4.588807     -8.220697      8.172266
  H      -4.710579     -7.319515      6.641975
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  H      -5.639420     -5.981559      8.508726
  H      -4.730061     -4.648901      6.771406
  H      -4.046014     -3.955243      8.233863
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  H      -2.107598     -4.024400      9.426394
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  H       0.070161     -2.358789      9.759791
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  H       0.290537     -1.861774      7.336477
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  N      -4.314440     -2.889329      5.191952
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139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499275978165
  N      -3.143945     -3.547904      2.514274
  C      -2.906461     -4.461674      1.384627
  C      -2.340587     -5.773391      1.887237
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  C      -4.380123     -7.019817      2.511063
  C      -5.485145     -6.813041      3.532772
  N      -5.685121     -5.368741      3.737772
  Mo     -3.918268     -4.469536      4.121978
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  H      -1.167438     -6.809482      5.639917
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  H      -0.369026     -0.634620      5.468133
  H       1.441309     -1.214683      3.081274
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  H     -10.924695      0.906394      5.045484
  H      -9.788283     -1.083808      6.034090
  H     -10.602402     -1.549949      4.538696
  H      -7.616286     -0.903087      4.818339
  H      -8.441820     -1.253919      3.285280
  H      -9.192009     -3.219251      6.373571
  H      -7.520887     -2.626279      6.498074
  H      -6.606240     -4.763792      6.261376
  H      -8.167737     -5.243550      6.928554
  H      -7.672596     -6.596578      4.906293
  H      -9.006490     -5.500562      4.523648
  H      -7.777351     -6.465136      2.252566
  H      -9.931264     -5.565316      2.356761
  H      -9.337895     -3.919209      2.596667
  H      -9.419958     -5.489132     -0.042548
  H     -10.069445     -3.864102      0.261017
  H      -7.789124     -2.957532      0.544929
  H      -7.626264     -4.000952     -0.878736
  H      -5.990388     -4.390318      1.309083
  H      -6.618964     -5.770093      0.413784
  H      -6.180428     -3.052580      4.172918
  H      -7.205379     -2.933643      2.749309
  H      -2.268248    -10.850719      9.872765
  H      -1.726334     -9.997564     11.337005
  H      -0.648395    -10.121851      9.928184
  H      -3.308020     -8.546701     10.016402
  H      -1.695306     -7.823403     10.076066
  H      -1.175479     -8.776542      7.809008
  H      -2.771001     -9.540301      7.756674
  H      -4.643683     -8.150325      8.165691
  H      -4.701252     -7.264924      6.627902
  H      -4.127138     -6.023519      9.375613
  H      -5.630454     -5.872875      8.457941
  H      -4.649917     -4.575829      6.740726
  H      -3.963295     -3.898917      8.208279
  H      -2.088957     -2.996831      6.632992
  H      -2.031563     -3.993876      9.405780
  H      -2.019374     -2.340627      8.799247
  H       0.206184     -2.396731      9.722887
  H       0.352264     -4.141942      9.437213
  H       1.702904     -3.172181      7.616640
  H       0.454080     -1.948930      7.295502
  H       0.197329     -4.977359      6.915611
  H      -0.057638     -3.746516      5.671908
  H      -1.946821     -5.988570      8.787616
  H      -0.941459     -6.484299      7.438649
  N      -4.290516     -2.907005      5.223228
  N      -4.438718     -2.004357      5.922576
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.498320184903
  N      -3.111736     -3.544562      2.514148
  C      -2.872095     -4.452669      1.381479
  C      -2.311160     -5.767355      1.882025
  N      -3.157944     -6.289709      2.978185
  C      -4.355144     -7.012883      2.488019
  C      -5.470151     -6.806243      3.499232
  N      -5.668088     -5.362377      3.709248
  Mo     -3.903112     -4.467625      4.112848
  N      -2.677965     -5.306399      5.485828
  C      -1.666105     -6.188559      4.893748
  C      -2.366027     -7.112978      3.920847
  H      -1.165779     -6.814301      5.640811
  H      -0.869758     -5.616923      4.379563
  H      -3.054670     -7.748448      4.491765
  H      -1.662780     -7.759365      3.365520
  H      -6.382384     -7.300113      3.132598
  H      -5.213540     -7.316730      4.447065
  H      -4.652363     -6.573033      1.526892
  H      -4.118036     -8.080547      2.327916
  H      -2.149731     -4.049804      0.658872
  H      -3.800813     -4.621557      0.803945
  H      -1.309137     -5.588019      2.297069
  H      -2.224014     -6.513445      1.070495
  C      -1.715692     -0.762731     -3.451078
  C      -2.233135     -0.617355     -2.021729
  C      -2.795021     -1.948630     -1.494472
  N      -3.312943     -1.968653     -0.134385
  C      -4.500247     -1.149207      0.070259
  C      -5.077971     -1.427091      1.449187
  C      -4.025655     -1.207917      2.529714
  C      -2.778301     -2.092964      2.311373
  C      -1.679286     -1.739569      3.351923
  C      -1.280434     -0.265430      3.544428
  C      -0.032155     -0.373049      4.426249
  C       0.746266     -1.564467      3.832897
  C      -0.323496     -2.469636      3.167117
  C      -2.295464     -1.744168      0.884869
  C      -9.912827      0.552440      4.696948
  C      -9.685009     -0.919518      5.038021
  C      -8.407171     -1.454369      4.387704
  N      -8.219527     -2.892149      4.550447
  C      -8.074876     -3.282781      5.960216
  C      -7.585924     -4.735535      6.080989
  C      -7.894160     -5.516633      4.807348
  C      -7.088825     -4.925824      3.621084
  C      -7.733931     -5.377203      2.272667
  C      -9.181060     -4.855668      2.046476
  C      -9.278653     -4.578068      0.540081
  C      -7.889276     -4.030869      0.196110
  C      -6.939797     -4.923307      1.012312
  C      -7.118028     -3.383015      3.725064
  C      -1.768279     -9.984543     10.259910
  C      -2.347659     -8.701566      9.670079
  C      -2.210123     -8.662165      8.145645
  N      -2.745860     -7.497519      7.454560
  C      -4.203404     -7.346765      7.546363
  C      -4.589124     -6.062467      8.263237
  C      -4.027842     -4.849072      7.518671
  C      -2.586138     -5.059352      6.961450
  C      -1.720897     -3.793622      7.224303
  C      -1.597155     -3.342327      8.718983
  C      -0.092738     -3.155455      8.987729
  C       0.496571     -2.872434      7.598011
  C      -0.265375     -3.851203      6.702579
  C      -2.014792     -6.270139      7.731312
  H      -1.318450      0.188235     -3.835144
  H      -2.518825     -1.091977     -4.132257
  H      -0.906669     -1.512594     -3.507997
  H      -3.019231      0.158175     -1.985257
  H      -1.417597     -0.268408     -1.364143
  H      -3.610027     -2.280262     -2.162999
  H      -2.002509     -2.719140     -1.560337
  H      -4.279888     -0.057773     -0.016270
  H      -5.229638     -1.397531     -0.718006
  H      -5.948629     -0.775375      1.627202
  H      -5.427828     -2.470284      1.485633
  H      -3.704155     -0.152078      2.503520
  H      -4.443358     -1.383780      3.522197
  H      -2.093259     -2.070820      4.318000
  H      -1.019385      0.202920      2.580468
  H      -2.076092      0.335118      4.004773
  H       0.560859      0.551818      4.460836
  H      -0.341233     -0.602221      5.458692
  H       1.461862     -1.207337      3.078649
  H       1.332410     -2.096368      4.596692
  H      -0.356752     -3.476020      3.607982
  H      -0.088695     -2.608126      2.103112
  H      -1.401697     -2.317975      0.600916
  H      -1.973248     -0.680009      0.920837
  H      -9.061849      1.174096      5.029187
  H     -10.025728      0.695288      3.607244
  H     -10.821592      0.939530      5.185415
  H      -9.630717     -1.034899      6.135480
  H     -10.541395     -1.530687      4.695709
  H      -7.530073     -0.885100      4.785227
  H      -8.449041     -1.250704      3.300864
  H      -9.058122     -3.173779      6.446302
  H      -7.371030     -2.599688      6.490315
  H      -6.496414     -4.751972      6.236574
  H      -8.041941     -5.210388      6.962665
  H      -7.639554     -6.580900      4.925606
  H      -8.971658     -5.465367      4.584132
  H      -7.784455     -6.477465      2.279484
  H      -9.937942     -5.573923      2.393122
  H      -9.341550     -3.926683      2.613826
  H      -9.454980     -5.516929     -0.012541
  H     -10.096765     -3.887754      0.285189
  H      -7.810826     -2.984416      0.536742
  H      -7.666761     -4.039060     -0.881255
  H      -6.005534     -4.414072      1.289247
  H      -6.649381     -5.801858      0.415106
  H      -6.136945     -3.040053      4.107973
  H      -7.225286     -2.940928      2.723574
  H      -2.266975    -10.871767      9.853075
  H      -1.875965    -10.017568     11.346914
  H      -0.703025    -10.074492     10.030461
  H      -3.406489     -8.616189      9.938214
  H      -1.844848     -7.829326     10.105571
  H      -1.144795     -8.739276      7.886812
  H      -2.693261     -9.558633      7.729435
  H      -4.624134     -8.223986      8.059116
  H      -4.637163     -7.324374      6.532905
  H      -4.221011     -6.099911      9.298036
  H      -5.681326     -5.980114      8.321350
  H      -4.682268     -4.635418      6.668149
  H      -4.065225     -3.962566      8.161633
  H      -2.229448     -2.985463      6.675440
  H      -2.046066     -4.058261      9.420674
  H      -2.134159     -2.394034      8.858532
  H       0.113762     -2.365664      9.722903
  H       0.340860     -4.090076      9.383234
  H       1.587105     -3.001463      7.550411
  H       0.269441     -1.835602      7.296636
  H       0.161684     -4.857198      6.836422
  H      -0.195694     -3.606806      5.631670
  H      -2.027099     -5.988825      8.801691
  H      -0.958592     -6.450958      7.498050
  N      -4.278485     -2.913648      5.224535
  N      -4.440995     -2.019366      5.930053
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499348678572
  N      -3.128658     -3.549895      2.525171
  C      -2.895304     -4.458895      1.391309
  C      -2.335659     -5.775043      1.890502
  N      -3.180340     -6.295418      2.989498
  C      -4.379413     -7.017744      2.503259
  C      -5.490901     -6.809295      3.517373
  N      -5.686318     -5.364852      3.725092
  Mo     -3.917721     -4.473458      4.124872
  N      -2.686866     -5.310075      5.496049
  C      -1.680682     -6.195310      4.898564
  C      -2.389397     -7.120040      3.931423
  H      -1.176728     -6.820364      5.644502
  H      -0.886298     -5.625889      4.378281
  H      -3.080442     -7.749359      4.507554
  H      -1.691802     -7.772768      3.375190
  H      -6.404153     -7.302909      3.153547
  H      -5.232327     -7.318975      4.464922
  H      -4.678999     -6.578258      1.542777
  H      -4.143759     -8.085696      2.343198
  H      -2.174499     -4.058452      0.666450
  H      -3.826404     -4.625590      0.817004
  H      -1.331934     -5.597771      2.302346
  H      -2.252703     -6.521742      1.079019
  C      -1.715419     -0.728145     -3.431946
  C      -2.222680     -0.597125     -1.997982
  C      -2.804601     -1.924913     -1.484686
  N      -3.325947     -1.953590     -0.124710
  C      -4.507875     -1.129355      0.085826
  C      -5.089087     -1.415503      1.462970
  C      -4.037204     -1.207399      2.545727
  C      -2.793694     -2.097106      2.323252
  C      -1.690989     -1.750788      3.359303
  C      -1.295968     -0.277252      3.567310
  C      -0.038736     -0.390395      4.432958
  C       0.737316     -1.568517      3.813224
  C      -0.335588     -2.470186      3.148104
  C      -2.308515     -1.744116      0.897551
  C      -9.964357      0.545391      4.617384
  C      -9.747616     -0.929206      4.954133
  C      -8.447109     -1.458156      4.351945
  N      -8.262081     -2.896380      4.513834
  C      -8.160243     -3.294103      5.924109
  C      -7.667855     -4.744440      6.055924
  C      -7.935987     -5.522510      4.774365
  C      -7.104823     -4.924767      3.610640
  C      -7.724228     -5.368707      2.248388
  C      -9.171700     -4.857478      2.006804
  C      -9.251001     -4.572743      0.501353
  C      -7.862351     -4.011336      0.179358
  C      -6.916149     -4.899090      1.003912
  C      -7.137617     -3.382994      3.721889
  C      -1.691610     -9.981641     10.247174
  C      -2.260173     -8.680128      9.685036
  C      -2.224936     -8.662753      8.145379
  N      -2.769666     -7.487700      7.476880
  C      -4.224889     -7.304140      7.636573
  C      -4.549980     -5.999529      8.355818
  C      -3.989412     -4.810564      7.566839
  C      -2.564977     -5.053575      6.970353
  C      -1.662064     -3.809470      7.219138
  C      -1.538089     -3.333727      8.705851
  C      -0.029535     -3.196808      8.990565
  C       0.586198     -2.960260      7.606299
  C      -0.202743     -3.927965      6.718514
  C      -1.995941     -6.276292      7.722568
  H      -1.301116      0.219607     -3.804870
  H      -2.526706     -1.030231     -4.112436
  H      -0.923855     -1.490562     -3.504584
  H      -2.993303      0.188886     -1.945886
  H      -1.399277     -0.272050     -1.341398
  H      -3.621891     -2.238166     -2.158443
  H      -2.022879     -2.703693     -1.557196
  H      -4.279835     -0.039424      0.008550
  H      -5.237708     -1.366352     -0.705502
  H      -5.958154     -0.763262      1.644974
  H      -5.441877     -2.456829      1.492220
  H      -3.710478     -0.153643      2.524557
  H      -4.457462     -1.386558      3.537929
  H      -2.094634     -2.098861      4.323703
  H      -1.046366      0.205704      2.607681
  H      -2.088993      0.313003      4.044231
  H       0.550676      0.537186      4.473941
  H      -0.335779     -0.636354      5.464825
  H       1.442256     -1.196114      3.055892
  H       1.334288     -2.107973      4.561199
  H      -0.360041     -3.482544      3.573738
  H      -0.112488     -2.591886      2.079875
  H      -1.418290     -2.322219      0.611022
  H      -1.977601     -0.683630      0.939510
  H      -9.131990      1.163647      4.989840
  H     -10.031297      0.698845      3.528370
  H     -10.891640      0.927169      5.068646
  H      -9.736561     -1.054854      6.048796
  H     -10.586543     -1.536561      4.573868
  H      -7.589384     -0.890682      4.785286
  H      -8.447828     -1.247299      3.268207
  H      -9.158164     -3.192516      6.377894
  H      -7.479209     -2.610924      6.478678
  H      -6.584525     -4.756865      6.242412
  H      -8.145605     -5.224128      6.922663
  H      -7.678267     -6.585249      4.897552
  H      -9.006178     -5.477313      4.522917
  H      -7.766440     -6.469050      2.244782
  H      -9.927232     -5.583646      2.339250
  H      -9.346530     -3.932599      2.576925
  H      -9.410895     -5.510282     -0.058018
  H     -10.071404     -3.888526      0.238814
  H      -7.798572     -2.965932      0.525549
  H      -7.624977     -4.012251     -0.894354
  H      -5.991738     -4.383014      1.297982
  H      -6.607858     -5.770959      0.406152
  H      -6.170211     -3.044207      4.135760
  H      -7.214398     -2.934178      2.722148
  H      -2.265585    -10.851838      9.888000
  H      -1.715618     -9.994466     11.347559
  H      -0.643851    -10.124877      9.933744
  H      -3.301246     -8.546768     10.027371
  H      -1.687747     -7.824301     10.080435
  H      -1.175253     -8.778992      7.814154
  H      -2.768872     -9.548095      7.768794
  H      -4.643099     -8.164725      8.182929
  H      -4.708596     -7.289303      6.639699
  H      -4.136768     -6.028562      9.378220
  H      -5.641505     -5.891141      8.461205
  H      -4.666928     -4.607605      6.729694
  H      -3.993443     -3.907829      8.193016
  H      -2.135869     -2.996785      6.650435
  H      -2.023403     -4.019750      9.413639
  H      -2.040571     -2.361933      8.822151
  H       0.198534     -2.401276      9.715134
  H       0.364157     -4.140345      9.405480
  H       1.673058     -3.129504      7.574656
  H       0.401334     -1.920695      7.286220
  H       0.185472     -4.947070      6.874097
  H      -0.110816     -3.706498      5.647500
  H      -1.959886     -5.989968      8.793924
  H      -0.951130     -6.485113      7.448264
  N      -4.291225     -2.914914      5.234741
  N      -4.434646     -2.013197      5.936434
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.498937002501
  N      -3.153347     -3.551145      2.494323
  C      -2.922961     -4.468528      1.367092
  C      -2.351746     -5.776451      1.871717
  N      -3.183712     -6.291941      2.982136
  C      -4.382795     -7.025249      2.513790
  C      -5.484310     -6.815671      3.538308
  N      -5.687118     -5.370799      3.734450
  Mo     -3.921567     -4.464728      4.108083
  N      -2.671278     -5.283824      5.477601
  C      -1.665919     -6.167868      4.877668
  C      -2.380284     -7.104442      3.924080
  H      -1.151531     -6.783908      5.624600
  H      -0.879218     -5.598108      4.344325
  H      -3.064164     -7.731907      4.512749
  H      -1.685454     -7.759142      3.366104
  H      -6.396852     -7.319283      3.189621
  H      -5.211285     -7.314019      4.487009
  H      -4.695189     -6.594993      1.553742
  H      -4.141996     -8.092663      2.358940
  H      -2.211059     -4.071089      0.632961
  H      -3.856973     -4.645460      0.802840
  H      -1.345928     -5.590291      2.272831
  H      -2.271381     -6.529196      1.066020
  C      -1.613724     -0.749435     -3.466728
  C      -2.125671     -0.618151     -2.033615
  C      -2.748614     -1.930256     -1.531968
  N      -3.294634     -1.951482     -0.178319
  C      -4.466823     -1.108789      0.012023
  C      -5.079386     -1.389724      1.379852
  C      -4.045575     -1.196555      2.484088
  C      -2.806390     -2.101628      2.285754
  C      -1.720114     -1.756308      3.342657
  C      -1.311766     -0.286447      3.535593
  C      -0.076192     -0.401104      4.437899
  C       0.702365     -1.597910      3.853847
  C      -0.367071     -2.497816      3.177451
  C      -2.291477     -1.760741      0.863667
  C      -9.978579      0.515697      4.693754
  C      -9.772098     -0.966078      5.001240
  C      -8.458988     -1.485292      4.422700
  N      -8.274781     -2.925267      4.565903
  C      -8.180127     -3.341326      5.970562
  C      -7.671458     -4.786335      6.089685
  C      -7.928610     -5.555484      4.801418
  C      -7.109289     -4.938029      3.640185
  C      -7.744670     -5.362292      2.279016
  C      -9.187470     -4.830242      2.057509
  C      -9.279522     -4.535447      0.554393
  C      -7.886981     -3.990155      0.220650
  C      -6.943225     -4.894357      1.029856
  C      -7.145528     -3.399410      3.776047
  C      -1.701537     -9.983203     10.197485
  C      -2.274071     -8.681117      9.640355
  C      -2.212271     -8.643101      8.104666
  N      -2.752932     -7.462560      7.442447
  C      -4.208069     -7.280268      7.592485
  C      -4.539350     -5.982089      8.320058
  C      -3.976198     -4.786860      7.545546
  C      -2.550589     -5.027727      6.952201
  C      -1.646005     -3.787068      7.208626
  C      -1.580570     -3.275564      8.681567
  C      -0.087028     -3.152667      9.028835
  C       0.593282     -2.960171      7.673229
  C      -0.171334     -3.938785      6.779834
  C      -1.982910     -6.252556      7.700761
  H      -1.167137      0.186074     -3.830397
  H      -2.428239     -1.017420     -4.154126
  H      -0.848512     -1.533689     -3.541291
  H      -2.871748      0.187080     -1.979949
  H      -1.298835     -0.324074     -1.370360
  H      -3.561238     -2.220285     -2.221432
  H      -1.985006     -2.726096     -1.593549
  H      -4.218497     -0.024550     -0.057909
  H      -5.185197     -1.330423     -0.795372
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  H      -5.443904     -2.425042      1.401263
  H      -3.705386     -0.148344      2.468610
  H      -4.488298     -1.369719      3.470519
  H      -2.151260     -2.080861      4.305478
  H      -1.032216      0.175251      2.571844
  H      -2.110826      0.322563      3.982474
  H       0.523198      0.519030      4.480157
  H      -0.402350     -0.626712      5.468536
  H       1.428313     -1.246512      3.104111
  H       1.279267     -2.130381      4.626030
  H      -0.414018     -3.499892      3.623270
  H      -0.119797     -2.643725      2.114239
  H      -1.406628     -2.355146      0.592919
  H      -1.941335     -0.708295      0.908675
  H      -9.160587      1.121567      5.106059
  H     -10.010836      0.695787      3.610654
  H     -10.917930      0.888497      5.122392
  H      -9.789773     -1.117367      6.089483
  H     -10.599799     -1.560403      4.586037
  H      -7.613883     -0.925834      4.884771
  H      -8.433561     -1.256170      3.345061
  H      -9.182010     -3.257085      6.416070
  H      -7.513408     -2.658742      6.540046
  H      -6.589347     -4.788509      6.278906
  H      -8.144612     -5.279060      6.950955
  H      -7.655884     -6.614606      4.915786
  H      -8.998922     -5.524031      4.551366
  H      -7.802461     -6.461068      2.266623
  H      -9.948879     -5.547609      2.394293
  H      -9.342775     -3.906413      2.635317
  H      -9.457395     -5.467408     -0.009044
  H     -10.094067     -3.839180      0.304939
  H      -7.806591     -2.947679      0.572344
  H      -7.660974     -3.987995     -0.855915
  H      -6.010135     -4.392495      1.318294
  H      -6.651142     -5.765524      0.423059
  H      -6.181533     -3.067647      4.201957
  H      -7.216166     -2.934608      2.784657
  H      -2.252254    -10.854618      9.814238
  H      -1.751322    -10.013453     11.293794
  H      -0.647989    -10.107399      9.908699
  H      -3.320143     -8.563688      9.963867
  H      -1.720880     -7.824579     10.054695
  H      -1.158546     -8.748621      7.791176
  H      -2.742009     -9.526290      7.708570
  H      -4.629137     -8.145189      8.127532
  H      -4.683743     -7.256137      6.593284
  H      -4.133145     -6.020021      9.343794
  H      -5.630714     -5.875078      8.418600
  H      -4.650176     -4.577609      6.708101
  H      -3.982274     -3.890103      8.178600
  H      -2.077890     -2.985361      6.600526
  H      -2.109256     -3.935968      9.382910
  H      -2.069547     -2.293420      8.749346
  H       0.122195     -2.342637      9.739754
  H       0.269555     -4.090438      9.483505
  H       1.675258     -3.145276      7.694995
  H       0.442175     -1.927174      7.319732
  H       0.189878     -4.958827      6.979045
  H      -0.027291     -3.747700      5.713124
  H      -1.953522     -5.972976      8.773309
  H      -0.936374     -6.457270      7.430939
  N      -4.293680     -2.899830      5.207380
  N      -4.442889     -1.997754      5.908313
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499395859671
  N      -3.135959     -3.556501      2.509031
  C      -2.905020     -4.471717      1.380258
  C      -2.340546     -5.782892      1.885519
  N      -3.180150     -6.297365      2.991242
  C      -4.378715     -7.026505      2.514273
  C      -5.486740     -6.814828      3.531434
  N      -5.685333     -5.369554      3.729227
  Mo     -3.918233     -4.470374      4.116497
  N      -2.679402     -5.294493      5.490567
  C      -1.673612     -6.181036      4.895042
  C      -2.384641     -7.113948      3.936581
  H      -1.164993     -6.799853      5.643404
  H      -0.882540     -5.613089      4.367290
  H      -3.073450     -7.739791      4.520255
  H      -1.688582     -7.769999      3.382082
  H      -6.399099     -7.314096      3.174567
  H      -5.222769     -7.316764      4.481284
  H      -4.683554     -6.593976      1.552479
  H      -4.140125     -8.094529      2.359744
  H      -2.188745     -4.074764      0.649696
  H      -3.837969     -4.644402      0.811822
  H      -1.335797     -5.600900      2.291849
  H      -2.259267     -6.534791      1.079123
  C      -1.673837     -0.729096     -3.445794
  C      -2.190026     -0.599429     -2.013369
  C      -2.783649     -1.924511     -1.507381
  N      -3.314608     -1.954057     -0.150077
  C      -4.492643     -1.123326      0.054629
  C      -5.085572     -1.410393      1.427615
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  C      -1.314201     -0.282700      3.561492
  C      -0.062150     -0.393367      4.437051
  C       0.723996     -1.565443      3.815884
  C      -0.342424     -2.472222      3.143597
  C      -2.302242     -1.754272      0.879426
  C      -9.968623      0.530466      4.655307
  C      -9.758823     -0.948490      4.975263
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  C      -7.932247     -5.540156      4.784797
  C      -7.105371     -4.932489      3.623572
  C      -7.731262     -5.365852      2.260923
  C      -9.170709     -4.832811      2.022891
  C      -9.248568     -4.546733      0.517748
  C      -7.852013     -4.007019      0.193414
  C      -6.918329     -4.908902      1.015819
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  N      -2.771724     -7.470934      7.466419
  C      -4.226186     -7.285947      7.623862
  C      -4.550411     -5.981686      8.343937
  C      -3.989178     -4.793962      7.555328
  C      -2.562145     -5.037494      6.965002
  C      -1.657928     -3.795728      7.221377
  C      -1.537850     -3.326034      8.710113
  C      -0.029931     -3.199255      9.002608
  C       0.592763     -2.957933      7.622751
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  C      -1.997426     -6.261564      7.717488
  H      -1.252162      0.217313     -3.813582
  H      -2.482641     -1.025104     -4.133303
  H      -0.884844     -1.495116     -3.515542
  H      -2.956753      0.190838     -1.963754
  H      -1.368694     -0.281417     -1.349685
  H      -3.598384     -2.230429     -2.188103
  H      -2.005902     -2.707532     -1.576983
  H      -4.256953     -0.035340     -0.017550
  H      -5.217842     -1.352961     -0.743142
  H      -5.953330     -0.755953      1.605095
  H      -5.442601     -2.449268      1.452621
  H      -3.708873     -0.157900      2.501134
  H      -4.468782     -1.389145      3.508079
  H      -2.112368     -2.108792      4.308293
  H      -1.058768      0.203371      2.604139
  H      -2.114215      0.303820      4.034496
  H       0.523367      0.537135      4.487055
  H      -0.366587     -0.645402      5.466491
  H       1.430043     -1.186309      3.061021
  H       1.322698     -2.102749      4.564743
  H      -0.366213     -3.483876      3.570564
  H      -0.111790     -2.594598      2.075659
  H      -1.415033     -2.339285      0.597658
  H      -1.962607     -0.697264      0.923918
  H      -9.143230      1.141132      5.049851
  H     -10.016627      0.699157      3.569322
  H     -10.902254      0.907888      5.094621
  H      -9.763707     -1.088957      6.066596
  H     -10.592255     -1.547935      4.575290
  H      -7.600260     -0.909891      4.835174
  H      -8.437857     -1.251461      3.305338
  H      -9.171773     -3.226971      6.393203
  H      -7.498250     -2.636748      6.507939
  H      -6.588023     -4.774842      6.259353
  H      -8.147135     -5.253697      6.933530
  H      -7.667827     -6.601349      4.903560
  H      -9.002216     -5.500954      4.532924
  H      -7.790904     -6.464735      2.256307
  H      -9.936387     -5.546908      2.356514
  H      -9.329582     -3.905652      2.593905
  H      -9.424042     -5.481480     -0.041649
  H     -10.058657     -3.849996      0.256939
  H      -7.771427     -2.962868      0.539980
  H      -7.616635     -4.011582     -0.880766
  H      -5.986089     -4.408044      1.308805
  H      -6.624284     -5.784895      0.417235
  H      -6.174920     -3.058144      4.169901
  H      -7.211480     -2.934670      2.752458
  H      -2.275391    -10.850447      9.856344
  H      -1.746273    -10.002316     11.325268
  H      -0.660284    -10.117733      9.924927
  H      -3.320320     -8.549508     10.001323
  H      -1.712088     -7.822907     10.072050
  H      -1.179270     -8.762515      7.806599
  H      -2.769160     -9.533248      7.744183
  H      -4.646105     -8.146282      8.168303
  H      -4.708192     -7.268617      6.626886
  H      -4.137780     -6.011880      9.365979
  H      -5.641462     -5.872235      8.448626
  H      -4.663438     -4.597117      6.714573
  H      -3.998483     -3.889074      8.177472
  H      -2.127575     -2.980058      6.653579
  H      -2.030909     -4.011524      9.413012
  H      -2.034808     -2.351141      8.827604
  H       0.199664     -2.409270      9.733184
  H       0.356760     -4.147942      9.413253
  H       1.679190     -3.132337      7.595193
  H       0.414259     -1.915344      7.307916
  H       0.186866     -4.939063      6.876868
  H      -0.100463     -3.689791      5.657147
  H      -1.964281     -5.977000      8.789069
  H      -0.952205     -6.471139      7.446272
  N      -4.291027     -2.905919      5.217383
  N      -4.439651     -2.003999      5.917918
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499148518117
  N      -3.126594     -3.556136      2.529229
  C      -2.897050     -4.461163      1.391740
  C      -2.339835     -5.780732      1.885615
  N      -3.185323     -6.301065      2.984468
  C      -4.386435     -7.019387      2.495881
  C      -5.498827     -6.811033      3.509319
  N      -5.688593     -5.366869      3.724159
  Mo     -3.917112     -4.480740      4.127502
  N      -2.684512     -5.323235      5.491754
  C      -1.681966     -6.209423      4.889949
  C      -2.395135     -7.130557      3.923110
  H      -1.176380     -6.836884      5.632458
  H      -0.887986     -5.640877      4.368606
  H      -3.087021     -7.758278      4.499129
  H      -1.700774     -7.784153      3.364094
  H      -6.413707     -7.298853      3.140230
  H      -5.244553     -7.327261      4.454836
  H      -4.684723     -6.576496      1.536371
  H      -4.152949     -8.087439      2.332740
  H      -2.177256     -4.058319      0.666709
  H      -3.829745     -4.624390      0.818220
  H      -1.334723     -5.607922      2.296608
  H      -2.261029     -6.525871      1.072115
  C      -1.740693     -0.711887     -3.423481
  C      -2.227683     -0.594829     -1.984069
  C      -2.806537     -1.926297     -1.476621
  N      -3.328230     -1.961910     -0.117429
  C      -4.516244     -1.145309      0.092072
  C      -5.098712     -1.437557      1.466669
  C      -4.049712     -1.221256      2.550658
  C      -2.798775     -2.101878      2.330228
  C      -1.703115     -1.745571      3.372799
  C      -1.319018     -0.268738      3.573683
  C      -0.066849     -0.368217      4.450827
  C       0.722468     -1.545083      3.844173
  C      -0.341054     -2.462736      3.184749
  C      -2.312398     -1.747396      0.905902
  C      -9.914094      0.586238      4.576907
  C      -9.705856     -0.885802      4.932504
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  N      -8.242435     -2.871781      4.497328
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  C      -7.104909     -4.920310      3.610217
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  C      -7.881358     -4.033045      0.175871
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  C      -7.126114     -3.376087      3.702561
  C      -1.651098    -10.001483     10.229962
  C      -2.225248     -8.699003      9.675607
  C      -2.205329     -8.677082      8.135487
  N      -2.759437     -7.500842      7.476615
  C      -4.213590     -7.321991      7.650567
  C      -4.535107     -6.015285      8.366870
  C      -3.988352     -4.830553      7.562596
  C      -2.563062     -5.068692      6.965337
  C      -1.666128     -3.819697      7.208619
  C      -1.577737     -3.311972      8.683430
  C      -0.077837     -3.175660      9.000460
  C       0.572519     -2.967407      7.629374
  C      -0.197945     -3.949593      6.744650
  C      -1.987861     -6.288004      7.718412
  H      -1.326369      0.237581     -3.792066
  H      -2.561169     -1.001350     -4.094466
  H      -0.956664     -1.477176     -3.514443
  H      -2.993412      0.192364     -1.914688
  H      -1.395935     -0.279127     -1.337042
  H      -3.623371     -2.237858     -2.151062
  H      -2.023816     -2.703481     -1.552666
  H      -4.295558     -0.053267      0.017838
  H      -5.242327     -1.386100     -0.701583
  H      -5.973171     -0.792265      1.647172
  H      -5.443424     -2.482459      1.494381
  H      -3.730546     -0.164853      2.530920
  H      -4.468831     -1.404277      3.541682
  H      -2.115293     -2.085997      4.336411
  H      -1.066127      0.209151      2.611987
  H      -2.119815      0.319821      4.040815
  H       0.515567      0.563263      4.490665
  H      -0.369935     -0.609499      5.482622
  H       1.424295     -1.173263      3.083532
  H       1.325960     -2.070525      4.598843
  H      -0.363309     -3.467283      3.629405
  H      -0.108449     -2.602617      2.120140
  H      -1.420891     -2.323957      0.620053
  H      -1.984505     -0.685358      0.948550
  H      -9.068783      1.203826      4.927134
  H      -9.997052      0.723538      3.484872
  H     -10.831609      0.982964      5.038210
  H      -9.681629     -0.995553      6.030609
  H     -10.556033     -1.493092      4.571603
  H      -7.547133     -0.867367      4.737022
  H      -8.427220     -1.235759      3.232462
  H      -9.128621     -3.138020      6.373130
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  H      -6.569358     -4.728748      6.237142
  H      -8.132554     -5.174406      6.931467
  H      -7.689115     -6.563273      4.917293
  H      -9.008362     -5.445584      4.537606
  H      -7.763738     -6.478524      2.258101
  H      -9.930905     -5.605177      2.351805
  H      -9.359777     -3.949332      2.578382
  H      -9.423323     -5.542053     -0.047303
  H     -10.091373     -3.921942      0.241836
  H      -7.821864     -2.985165      0.515829
  H      -7.647417     -4.038797     -0.898781
  H      -6.004709     -4.386167      1.290676
  H      -6.615085     -5.784191      0.409894
  H      -6.153502     -3.039145      4.107532
  H      -7.204717     -2.939023      2.696809
  H      -2.229006    -10.870621      9.875523
  H      -1.663430    -10.016419     11.330763
  H      -0.606777    -10.144449      9.905097
  H      -3.263014     -8.566499     10.027852
  H      -1.649686     -7.843905     10.066937
  H      -1.158935     -8.790211      7.793114
  H      -2.751328     -9.562085      7.761967
  H      -4.623725     -8.181029      8.205615
  H      -4.708042     -7.312003      6.658631
  H      -4.109781     -6.037253      9.384738
  H      -5.625697     -5.910468      8.483959
  H      -4.669809     -4.647243      6.723233
  H      -4.000403     -3.919290      8.175605
  H      -2.123170     -3.020679      6.611913
  H      -2.086001     -3.978673      9.393973
  H      -2.075204     -2.335483      8.764040
  H       0.136995     -2.368410      9.713145
  H       0.298954     -4.112071      9.441939
  H       1.657324     -3.139525      7.627401
  H       0.401066     -1.934661      7.284820
  H       0.182178     -4.965286      6.928382
  H      -0.081461     -3.749300      5.673147
  H      -1.948586     -6.000407      8.789146
  H      -0.943761     -6.494032      7.441091
  N      -4.282113     -2.928106      5.246308
  N      -4.433177     -2.035912      5.957415
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499456338337
  N      -3.137396     -3.556470      2.519120
  C      -2.910413     -4.467316      1.385951
  C      -2.347672     -5.782060      1.885033
  N      -3.185810     -6.298398      2.991379
  C      -4.385622     -7.026096      2.514492
  C      -5.493548     -6.814603      3.532077
  N      -5.689366     -5.369382      3.732853
  Mo     -3.920248     -4.474715      4.123901
  N      -2.678939     -5.303134      5.491521
  C      -1.674626     -6.187864      4.891708
  C      -2.388179     -7.117838      3.932625
  H      -1.163765     -6.808559      5.636765
  H      -0.885053     -5.618510      4.363764
  H      -3.075706     -7.744627      4.515985
  H      -1.693687     -7.772317      3.374752
  H      -6.406755     -7.311397      3.173414
  H      -5.230934     -7.319347      4.480903
  H      -4.690605     -6.592296      1.553309
  H      -4.147897     -8.094131      2.358582
  H      -2.194848     -4.067769      0.655681
  H      -3.844724     -4.636120      0.817967
  H      -1.341253     -5.604072      2.289526
  H      -2.270609     -6.531661      1.075803
  C      -1.685523     -0.718262     -3.431965
  C      -2.196535     -0.593835     -1.997675
  C      -2.787070     -1.921220     -1.494115
  N      -3.318115     -1.954468     -0.136942
  C      -4.499914     -1.128343      0.068043
  C      -5.092056     -1.418874      1.440364
  C      -4.047585     -1.212518      2.530767
  C      -2.802545     -2.103600      2.316399
  C      -1.708011     -1.755189      3.361194
  C      -1.319810     -0.280852      3.570994
  C      -0.066765     -0.389296      4.444878
  C       0.718531     -1.561489      3.825632
  C      -0.348729     -2.473496      3.165038
  C      -2.306289     -1.752826      0.893175
  C      -9.936723      0.566153      4.589278
  C      -9.738064     -0.910992      4.926421
  C      -8.432613     -1.450135      4.346207
  N      -8.259067     -2.889373      4.514102
  C      -8.166599     -3.281964      5.926326
  C      -7.672571     -4.730732      6.068938
  C      -7.937006     -5.518584      4.792679
  C      -7.107802     -4.927701      3.623841
  C      -7.737193     -5.373187      2.266260
  C      -9.183359     -4.854526      2.032674
  C      -9.271684     -4.576039      0.526350
  C      -7.881706     -4.024439      0.192109
  C      -6.934824     -4.913467      1.014529
  C      -7.133631     -3.385422      3.730430
  C      -1.662801     -9.997543     10.213571
  C      -2.238082     -8.694662      9.661470
  C      -2.204151     -8.662961      8.123206
  N      -2.756471     -7.484456      7.467072
  C      -4.210842     -7.307893      7.634621
  C      -4.537637     -6.004653      8.354633
  C      -3.989232     -4.816230      7.558688
  C      -2.561325     -5.050405      6.966227
  C      -1.664167     -3.803902      7.221362
  C      -1.557519     -3.324165      8.706695
  C      -0.052997     -3.193390      9.009915
  C       0.580336     -2.958372      7.634142
  C      -0.199969     -3.924592      6.738237
  C      -1.987313     -6.271951      7.715963
  H      -1.264933      0.229305     -3.797795
  H      -2.496637     -1.011140     -4.117408
  H      -0.897515     -1.484301     -3.507304
  H      -2.963552      0.195661     -1.942959
  H      -1.373284     -0.277274     -1.336133
  H      -3.601222     -2.227530     -2.175358
  H      -2.007741     -2.702628     -1.565314
  H      -4.268978     -0.039059     -0.002873
  H      -5.223742     -1.360565     -0.730454
  H      -5.964086     -0.769312      1.617970
  H      -5.442913     -2.460326      1.464757
  H      -3.719691     -0.159520      2.512245
  H      -4.474326     -1.392395      3.520840
  H      -2.120393     -2.101921      4.322774
  H      -1.066880      0.203089      2.612080
  H      -2.118436      0.306187      4.043577
  H       0.517555      0.540956      4.491451
  H      -0.368751     -0.639395      5.475251
  H       1.416970     -1.183797      3.064219
  H       1.324744     -2.093066      4.572928
  H      -0.372410     -3.479799      3.604244
  H      -0.119559     -2.608252      2.098808
  H      -1.418611     -2.337560      0.611616
  H      -1.967627     -0.695305      0.938047
  H      -9.107749      1.176189      4.978556
  H      -9.981211      0.722698      3.500932
  H     -10.868681      0.954865      5.022646
  H      -9.746955     -1.039149      6.019635
  H     -10.574529     -1.509969      4.530920
  H      -7.578823     -0.887850      4.791996
  H      -8.413377     -1.240863      3.263016
  H      -9.167397     -3.179958      6.372920
  H      -7.491216     -2.595393      6.482633
  H      -6.590008     -4.740608      6.258415
  H      -8.151776     -5.204887      6.938165
  H      -7.676806     -6.579513      4.924126
  H      -9.006940     -5.478492      4.540619
  H      -7.786323     -6.473013      2.267232
  H      -9.940905     -5.574572      2.373641
  H      -9.348559     -3.926281      2.600145
  H      -9.441245     -5.515125     -0.027564
  H     -10.089966     -3.888143      0.266265
  H      -7.809363     -2.977864      0.533194
  H      -7.651746     -4.031644     -0.883432
  H      -6.005936     -4.401198      1.300423
  H      -6.634318     -5.789333      0.418753
  H      -6.166932     -3.051777      4.149606
  H      -7.201447     -2.938852      2.729511
  H      -2.229754    -10.867299      9.846880
  H      -1.688384    -10.020736     11.312512
  H      -0.615270    -10.131550      9.901268
  H      -3.278650     -8.569650     10.003897
  H      -1.671627     -7.839233     10.062610
  H      -1.155379     -8.770201      7.790221
  H      -2.742689     -9.547305      7.739705
  H      -4.622083     -8.169638      8.183548
  H      -4.700039     -7.294269      6.640884
  H      -4.117961     -6.030673      9.373970
  H      -5.628408     -5.901323      8.466129
  H      -4.667399     -4.632151      6.717585
  H      -4.006146     -3.907397      8.174297
  H      -2.130944     -2.993959      6.644288
  H      -2.056301     -4.004828      9.410370
  H      -2.055628     -2.349223      8.812658
  H       0.169731     -2.399598      9.737265
  H       0.331012     -4.138918      9.428640
  H       1.666581     -3.130002      7.616197
  H       0.402491     -1.918531      7.311617
  H       0.184294     -4.944174      6.898760
  H      -0.095780     -3.704330      5.668830
  H      -1.950618     -5.988272      8.787682
  H      -0.942407     -6.475937      7.440283
  N      -4.289984     -2.914706      5.233285
  N      -4.435038     -2.015026      5.937191
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499348363208
  N      -3.125154     -3.562472      2.500159
  C      -2.891537     -4.475003      1.370322
  C      -2.329397     -5.787363      1.875663
  N      -3.172920     -6.302561      2.978617
  C      -4.369160     -7.032416      2.496253
  C      -5.481691     -6.822069      3.508890
  N      -5.681070     -5.377193      3.707154
  Mo     -3.915858     -4.477445      4.103297
  N      -2.680187     -5.300486      5.479098
  C      -1.673016     -6.186591      4.886731
  C      -2.380598     -7.119468      3.926677
  H      -1.165491     -6.805115      5.635960
  H      -0.881204     -5.618313      4.361369
  H      -3.071162     -7.744642      4.508142
  H      -1.683134     -7.775584      3.374748
  H      -6.392419     -7.321112      3.146963
  H      -5.222030     -7.324998      4.459549
  H      -4.670636     -6.599454      1.533420
  H      -4.128961     -8.100056      2.341906
  H      -2.173306     -4.075985      0.642368
  H      -3.822955     -4.646912      0.798736
  H      -1.325657     -5.606730      2.284956
  H      -2.246760     -6.538524      1.069008
  C      -1.667990     -0.702944     -3.446587
  C      -2.167351     -0.590546     -2.008901
  C      -2.764806     -1.917987     -1.514048
  N      -3.301489     -1.956710     -0.158846
  C      -4.486229     -1.133712      0.043171
  C      -5.084903     -1.430576      1.411689
  C      -4.046327     -1.222087      2.507979
  C      -2.795915     -2.107825      2.297822
  C      -1.707477     -1.753720      3.347940
  C      -1.341038     -0.274634      3.577015
  C      -0.086316     -0.373899      4.450088
  C       0.718130     -1.524542      3.812590
  C      -0.336385     -2.448880      3.143533
  C      -2.294222     -1.754871      0.876520
  C      -9.941620      0.523641      4.697826
  C      -9.730108     -0.955496      5.014026
  C      -8.433048     -1.481769      4.401271
  N      -8.251154     -2.921489      4.547736
  C      -8.136150     -3.330810      5.953793
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  C      -7.915489     -5.550054      4.786341
  C      -7.101939     -4.942135      3.616138
  C      -7.740781     -5.375717      2.259465
  C      -9.180500     -4.838219      2.031882
  C      -9.268766     -4.552447      0.527067
  C      -7.872678     -4.018074      0.191822
  C      -6.936069     -4.923090      1.007347
  C      -7.134464     -3.402596      3.741406
  C      -1.737954     -9.964951     10.243683
  C      -2.288917     -8.657260      9.680207
  C      -2.263229     -8.645745      8.141194
  N      -2.799418     -7.466221      7.475538
  C      -4.251292     -7.269384      7.642559
  C      -4.560421     -5.951501      8.346056
  C      -3.996033     -4.781225      7.533974
  C      -2.567369     -5.038435      6.952100
  C      -1.655858     -3.800805      7.204411
  C      -1.551447     -3.312616      8.686765
  C      -0.046646     -3.200982      8.998637
  C       0.598073     -2.981599      7.626310
  C      -0.190333     -3.942605      6.730643
  C      -2.012675     -6.261621      7.713351
  H      -1.239727      0.243638     -3.805644
  H      -2.485609     -0.978750     -4.127650
  H      -0.891037     -1.475273     -3.535813
  H      -2.925890      0.203189     -1.941022
  H      -1.338158     -0.287730     -1.351815
  H      -3.577557     -2.217430     -2.199460
  H      -1.988514     -2.701443     -1.586662
  H      -4.256952     -0.043748     -0.022275
  H      -5.205555     -1.364755     -0.760158
  H      -5.961212     -0.785826      1.586903
  H      -5.431111     -2.473870      1.430988
  H      -3.722493     -0.167678      2.493696
  H      -4.477285     -1.406095      3.495869
  H      -2.116542     -2.118526      4.304492
  H      -1.093849      0.225211      2.624686
  H      -2.149791      0.294492      4.057005
  H       0.483847      0.566159      4.511343
  H      -0.385796     -0.644093      5.476268
  H       1.407948     -1.124004      3.053561
  H       1.336903     -2.053909      4.550199
  H      -0.345232     -3.459692      3.573273
  H      -0.105002     -2.571487      2.075878
  H      -1.403817     -2.337709      0.597803
  H      -1.957349     -0.696785      0.924539
  H      -9.104656      1.132385      5.075563
  H     -10.011836      0.691764      3.611197
  H     -10.865923      0.903902      5.157084
  H      -9.715956     -1.096212      6.106865
  H     -10.573259     -1.553388      4.628001
  H      -7.571636     -0.922149      4.838244
  H      -8.435947     -1.259006      3.319650
  H      -9.130636     -3.237461      6.416596
  H      -7.453558     -2.649564      6.509270
  H      -6.550221     -4.788197      6.246213
  H      -8.102150     -5.265652      6.938841
  H      -7.651177     -6.611805      4.899807
  H      -8.989117     -5.508598      4.548033
  H      -7.803867     -6.474457      2.257260
  H      -9.945910     -5.549827      2.371382
  H      -9.332313     -3.910593      2.604029
  H      -9.451972     -5.486758     -0.030635
  H     -10.078327     -3.852800      0.272046
  H      -7.785449     -2.974257      0.537837
  H      -7.645457     -4.023596     -0.884188
  H      -5.999583     -4.425364      1.292368
  H      -6.649722     -5.800585      0.407173
  H      -6.162327     -3.069308      4.150905
  H      -7.219942     -2.945269      2.746452
  H      -2.328449    -10.827780      9.892603
  H      -1.754405     -9.972111     11.343545
  H      -0.695313    -10.126232      9.923620
  H      -3.325509     -8.506477     10.027356
  H      -1.701378     -7.807984     10.068391
  H      -1.217706     -8.774231      7.803220
  H      -2.819789     -9.526211      7.770746
  H      -4.673839     -8.118685      8.202880
  H      -4.740905     -7.263571      6.649142
  H      -4.141146     -5.968596      9.365525
  H      -5.650054     -5.832564      8.456609
  H      -4.667339     -4.606554      6.685916
  H      -4.008500     -3.860772      8.133995
  H      -2.109191     -2.989357      6.620004
  H      -2.065052     -3.981690      9.391132
  H      -2.036064     -2.329421      8.783454
  H       0.183177     -2.406466      9.723608
  H       0.321520     -4.149974      9.423619
  H       1.682116     -3.167683      7.615982
  H       0.436355     -1.940873      7.298014
  H       0.179724     -4.966402      6.898092
  H      -0.077398     -3.729439      5.661349
  H      -1.971954     -5.967630      8.782379
  H      -0.970355     -6.483548      7.439916
  N      -4.292618     -2.916132      5.208184
  N      -4.450232     -2.017244      5.909930
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499470850462
  N      -3.138935     -3.561262      2.510425
  C      -2.917192     -4.473870      1.378082
  C      -2.353899     -5.787787      1.878299
  N      -3.190053     -6.300703      2.987763
  C      -4.391239     -7.028290      2.514093
  C      -5.497274     -6.814463      3.533167
  N      -5.691490     -5.368978      3.732512
  Mo     -3.920630     -4.474384      4.118156
  N      -2.676012     -5.298840      5.485058
  C      -1.674250     -6.186863      4.884867
  C      -2.391288     -7.118800      3.929525
  H      -1.162198     -6.806405      5.630126
  H      -0.884857     -5.619867      4.353482
  H      -3.078655     -7.743154      4.516255
  H      -1.698850     -7.775924      3.371569
  H      -6.411737     -7.310681      3.176211
  H      -5.233794     -7.318503      4.482212
  H      -4.697909     -6.595474      1.552848
  H      -4.154422     -8.096724      2.359145
  H      -2.204158     -4.076359      0.644432
  H      -3.853963     -4.643154      0.814230
  H      -1.346269     -5.609750      2.279721
  H      -2.279588     -6.539273      1.070730
  C      -1.674433     -0.719544     -3.439272
  C      -2.182120     -0.598747     -2.004176
  C      -2.776494     -1.925712     -1.504475
  N      -3.311226     -1.960197     -0.149060
  C      -4.492842     -1.133251      0.052227
  C      -5.089417     -1.424508      1.422178
  C      -4.048665     -1.217804      2.515798
  C      -2.803231     -2.109060      2.306018
  C      -1.712460     -1.760359      3.354383
  C      -1.330323     -0.285357      3.571806
  C      -0.078643     -0.393709      4.448005
  C       0.713328     -1.557537      3.821251
  C      -0.349983     -2.473477      3.158815
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  H      -1.250535      0.227582     -3.802280
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  N      -4.286939     -2.912213      5.225779
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139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499394797457
  N      -3.136017     -3.556709      2.514348
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  Mo     -3.918216     -4.472354      4.120641
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  H      -9.483563     -5.566965      0.012901
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  H      -6.162758     -3.052484      4.136739
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  H      -2.245149    -10.874139      9.821466
  H      -1.692042    -10.038112     11.287965
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  H      -3.280307     -8.570805      9.994799
  H      -1.669263     -7.850354     10.048413
  H      -1.170872     -8.772750      7.769046
  H      -2.762171     -9.540735      7.723360
  H      -4.632064     -8.150521      8.192489
  H      -4.715513     -7.276730      6.649229
  H      -4.107383     -6.009901      9.375734
  H      -5.624430     -5.875950      8.478629
  H      -4.664692     -4.632548      6.709920
  H      -4.006963     -3.888450      8.158311
  H      -2.114582     -2.989166      6.645098
  H      -2.060847     -4.002028      9.409462
  H      -2.036842     -2.345111      8.814846
  H       0.183649     -2.426086      9.753958
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  N      -4.290524     -2.911178      5.228043
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139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499491539910
  N      -3.138121     -3.562475      2.514431
  C      -2.916491     -4.473661      1.380955
  C      -2.353500     -5.788625      1.879309
  N      -3.188373     -6.302131      2.989784
  C      -4.389274     -7.031733      2.518033
  C      -5.495424     -6.817312      3.537178
  N      -5.690492     -5.371558      3.733546
  Mo     -3.920383     -4.476644      4.121341
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  C      -2.387744     -7.119323      3.930702
  H      -1.158186     -6.805847      5.630749
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  C      -0.095773     -0.378278      4.459864
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  H      -1.099095      0.217576      2.629746
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  H      -0.397076     -0.644287      5.486649
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  H      -6.651423     -5.812770      0.427716
  H      -6.162571     -3.054398      4.149438
  H      -7.197425     -2.942223      2.728944
  H      -2.226374    -10.871121      9.836927
  H      -1.667478    -10.028710     11.297853
  H      -0.608198    -10.143579      9.877025
  H      -3.262468     -8.568838     10.004190
  H      -1.652034     -7.845955     10.050226
  H      -1.159394     -8.773718      7.772586
  H      -2.748885     -9.546378      7.734514
  H      -4.620561     -8.162704      8.202143
  H      -4.709400     -7.294640      6.655757
  H      -4.103573     -6.015910      9.376694
  H      -5.621647     -5.891350      8.480630
  H      -4.668276     -4.652842      6.704576
  H      -4.015830     -3.897157      8.149544
  H      -2.126795     -2.994400      6.640540
  H      -2.073057     -4.003087      9.405816
  H      -2.055314     -2.347410      8.808638
  H       0.162530     -2.417322      9.752369
  H       0.315218     -4.156061      9.435301
  H       1.667917     -3.143854      7.636634
  H       0.410796     -1.925604      7.329618
  H       0.183890     -4.948450      6.901644
  H      -0.086525     -3.702470      5.675820
  H      -1.944210     -5.986973      8.782417
  H      -0.943806     -6.479574      7.431697
  N      -4.287619     -2.916071      5.230661
  N      -4.436782     -2.018520      5.936159
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499343396927
  N      -3.140770     -3.560998      2.497970
  C      -2.923810     -4.471838      1.363520
  C      -2.359615     -5.786264      1.861825
  N      -3.192680     -6.299007      2.973973
  C      -4.393626     -7.028516      2.502540
  C      -5.499242     -6.814570      3.522003
  N      -5.694712     -5.369145      3.720559
  Mo     -3.923257     -4.474348      4.104955
  N      -2.673496     -5.292889      5.469170
  C      -1.672196     -6.180398      4.867622
  C      -2.390271     -7.114593      3.915084
  H      -1.156847     -6.798286      5.611666
  H      -0.885252     -5.612672      4.333591
  H      -3.075061     -7.739061      4.504313
  H      -1.698137     -7.771344      3.356435
  H      -6.413723     -7.311587      3.165385
  H      -5.235264     -7.318008      4.471349
  H      -4.701884     -6.597229      1.540965
  H      -4.155755     -8.096865      2.348706
  H      -2.213073     -4.073333      0.627945
  H      -3.862620     -4.640572      0.802439
  H      -1.350530     -5.608830      2.260004
  H      -2.288310     -6.537787      1.054044
  C      -1.617876     -0.707157     -3.433073
  C      -2.142519     -0.588241     -2.002135
  C      -2.742470     -1.916344     -1.512106
  N      -3.287691     -1.954722     -0.160790
  C      -4.468430     -1.125417      0.034489
  C      -5.074885     -1.418597      1.399772
  C      -4.041191     -1.215990      2.500669
  C      -2.798013     -2.110886      2.297970
  C      -1.711031     -1.773083      3.351941
  C      -1.316919     -0.303952      3.575093
  C      -0.068100     -0.428106      4.450801
  C       0.713198     -1.592767      3.818593
  C      -0.356913     -2.498408      3.159363
  C      -2.285661     -1.761976      0.880256
  C      -9.975983      0.522642      4.693279
  C      -9.758845     -0.955375      5.009657
  C      -8.459398     -1.476274      4.398110
  N      -8.272832     -2.915094      4.544645
  C      -8.166683     -3.325598      5.950959
  C      -7.663675     -4.772327      6.070193
  C      -7.934465     -5.542423      4.784928
  C      -7.114753     -4.932725      3.621105
  C      -7.743215     -5.367289      2.260500
  C      -9.189161     -4.846987      2.029267
  C      -9.273945     -4.551980      0.526020
  C      -7.883958     -3.997397      0.200587
  C      -6.939283     -4.896345      1.014334
  C      -7.150883     -3.393836      3.745247
  C      -1.670359     -9.957599     10.230784
  C      -2.227824     -8.650451      9.672776
  C      -2.227357     -8.642533      8.132824
  N      -2.777059     -7.465358      7.474173
  C      -4.228143     -7.277775      7.656739
  C      -4.537832     -5.957281      8.354520
  C      -3.990470     -4.791259      7.525148
  C      -2.559308     -5.036579      6.943553
  C      -1.660697     -3.790493      7.200206
  C      -1.577009     -3.301880      8.683097
  C      -0.077887     -3.187246      9.014194
  C       0.582058     -2.956916      7.651028
  C      -0.189032     -3.917445      6.741279
  C      -1.994960     -6.256593      7.704081
  H      -1.190473      0.241141     -3.789112
  H      -2.424245     -0.993118     -4.128593
  H      -0.830771     -1.475982     -3.505507
  H      -2.908417      0.203891     -1.950657
  H      -1.323987     -0.277954     -1.330324
  H      -3.550900     -2.215404     -2.203019
  H      -1.965343     -2.700309     -1.579760
  H      -4.233963     -0.036782     -0.030427
  H      -5.184097     -1.352566     -0.772260
  H      -5.947066     -0.768197      1.569470
  H      -5.427491     -2.459809      1.418323
  H      -3.710449     -0.164114      2.485802
  H      -4.477783     -1.396275      3.486786
  H      -2.131084     -2.124981      4.307576
  H      -1.059409      0.188918      2.621782
  H      -2.112848      0.280564      4.051432
  H       0.518693      0.498321      4.510565
  H      -0.373654     -0.691225      5.476750
  H       1.403732     -1.207010      3.053916
  H       1.325216     -2.130258      4.556736
  H      -0.389239     -3.501733      3.603583
  H      -0.126014     -2.638942      2.095005
  H      -1.399736     -2.353202      0.606849
  H      -1.939530     -0.707172      0.929966
  H      -9.140716      1.134211      5.070680
  H     -10.047615      0.690475      3.606217
  H     -10.901507      0.899606      5.152926
  H      -9.744440     -1.096637      6.102656
  H     -10.599452     -1.556256      4.622910
  H      -7.600562     -0.914131      4.836262
  H      -8.462952     -1.253052      3.316728
  H      -9.164652     -3.235426      6.406025
  H      -7.490110     -2.643774      6.511806
  H      -6.579719     -4.779213      6.252792
  H      -8.133556     -5.260434      6.935317
  H      -7.669180     -6.604075      4.899115
  H      -9.006573     -5.501761      4.540062
  H      -7.790947     -6.467542      2.252679
  H      -9.946642     -5.571676      2.360105
  H      -9.356608     -3.925136      2.607152
  H      -9.442197     -5.485103     -0.038463
  H     -10.091274     -3.860777      0.271742
  H      -7.811871     -2.954917      0.553823
  H      -7.651932     -3.992402     -0.874115
  H      -6.010290     -4.387730      1.305705
  H      -6.639019     -5.766853      0.410107
  H      -6.182235     -3.059673      4.159940
  H      -7.232050     -2.936812      2.749995
  H      -2.271523    -10.820011      9.894871
  H      -1.664868     -9.960076     11.331603
  H      -0.634040    -10.123917      9.890069
  H      -3.258883     -8.496474     10.036779
  H      -1.631769     -7.800987     10.048888
  H      -1.186834     -8.769467      7.777433
  H      -2.788753     -9.524906      7.773296
  H      -4.639329     -8.126417      8.227270
  H      -4.728656     -7.280670      6.668482
  H      -4.107577     -5.963958      9.369666
  H      -5.626941     -5.844275      8.475420
  H      -4.665508     -4.641878      6.674425
  H      -4.016817     -3.860272      8.108280
  H      -2.115999     -2.983756      6.610818
  H      -2.099342     -3.971129      9.380830
  H      -2.063953     -2.319785      8.772308
  H       0.140055     -2.396834      9.746173
  H       0.287939     -4.137439      9.437815
  H       1.666634     -3.136576      7.652832
  H       0.418676     -1.915652      7.326204
  H       0.187020     -4.938730      6.906609
  H      -0.065647     -3.695851      5.674588
  H      -1.947922     -5.960408      8.772388
  H      -0.953640     -6.474398      7.425108
  N      -4.292522     -2.911819      5.215137
  N      -4.426939     -2.004967      5.912493
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499506994607
  N      -3.138842     -3.563543      2.507186
  C      -2.920704     -4.476112      1.374450
  C      -2.356638     -5.790004      1.873965
  N      -3.189692     -6.301303      2.986839
  C      -4.391181     -7.031531      2.517722
  C      -5.496118     -6.815651      3.537832
  N      -5.691147     -5.369736      3.732788
  Mo     -3.920123     -4.474147      4.116227
  N      -2.671784     -5.295272      5.481325
  C      -1.670138     -6.182164      4.880629
  C      -2.387672     -7.116704      3.928295
  H      -1.154864     -6.799577      5.625609
  H      -0.883117     -5.614479      4.346674
  H      -3.072726     -7.741213      4.517396
  H      -1.695397     -7.773471      3.369993
  H      -6.410464     -7.313741      3.183324
  H      -5.230957     -7.316434      4.488134
  H      -4.700139     -6.602007      1.555712
  H      -4.153571     -8.100131      2.365521
  H      -2.210143     -4.078413      0.638505
  H      -3.859098     -4.645852      0.813399
  H      -1.347473     -5.612411      2.271595
  H      -2.285721     -6.542427      1.067098
  C      -1.647314     -0.702198     -3.431768
  C      -2.159866     -0.588399     -1.997328
  C      -2.759058     -1.916842     -1.507334
  N      -3.301769     -1.957103     -0.155093
  C      -4.485618     -1.132581      0.042447
  C      -5.089608     -1.429963      1.407849
  C      -4.055534     -1.222680      2.507622
  C      -2.806344     -2.110273      2.303259
  C      -1.721517     -1.757872      3.356442
  C      -1.346049     -0.281715      3.576021
  C      -0.095953     -0.386317      4.455572
  C       0.702981     -1.543951      3.826494
  C      -0.355955     -2.468372      3.168882
  C      -2.298479     -1.760322      0.884147
  C      -9.941304      0.560019      4.614078
  C      -9.739038     -0.916897      4.948319
  C      -8.436872     -1.453886      4.357804
  N      -8.260679     -2.892565      4.524267
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  C      -7.932878     -5.520971      4.803225
  C      -7.110173     -4.929454      3.630662
  C      -7.744219     -5.377307      2.276303
  C      -9.188048     -4.852439      2.043352
  C      -9.276804     -4.576531      0.536793
  C      -7.884557     -4.033577      0.199609
  C      -6.941902     -4.926594      1.021894
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  C      -1.662067     -9.996703     10.198094
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  C      -2.216385     -8.657534      8.114114
  N      -2.768663     -7.474457      7.466988
  C      -4.220050     -7.290100      7.650695
  C      -4.532034     -5.977264      8.361128
  C      -3.988388     -4.803815      7.541873
  C      -2.557783     -5.043389      6.955983
  C      -1.657587     -3.799730      7.216397
  C      -1.562767     -3.320912      8.702711
  C      -0.060499     -3.210212      9.024164
  C       0.590256     -2.972910      7.657062
  C      -0.188945     -3.927116      6.746602
  C      -1.989505     -6.266719      7.707375
  H      -1.218834      0.245712     -3.787367
  H      -2.459414     -0.981417     -4.121233
  H      -0.865326     -1.473376     -3.513563
  H      -2.922143      0.204911     -1.936832
  H      -1.336062     -0.283018     -1.331797
  H      -3.568587     -2.215217     -2.197030
  H      -1.982248     -2.700570     -1.577307
  H      -4.255266     -0.042839     -0.021241
  H      -5.201255     -1.361785     -0.763914
  H      -5.965225     -0.784304      1.579251
  H      -5.436929     -2.472890      1.425776
  H      -3.730634     -0.168665      2.494006
  H      -4.490145     -1.406458      3.493787
  H      -2.139092     -2.110680      4.313171
  H      -1.092496      0.210630      2.621265
  H      -2.152215      0.295726      4.048708
  H       0.479000      0.549164      4.515048
  H      -0.400660     -0.650533      5.481988
  H       1.388890     -1.151148      3.060462
  H       1.323974     -2.069766      4.566515
  H      -0.375791     -3.470240      3.618103
  H      -0.121300     -2.612725      2.104832
  H      -1.411121     -2.348693      0.609183
  H      -1.955674     -0.704256      0.932685
  H      -9.108628      1.170061      4.997297
  H      -9.995096      0.717406      3.525437
  H     -10.870365      0.947776      5.055634
  H      -9.739241     -1.046630      6.042125
  H     -10.578624     -1.516059      4.558136
  H      -7.579863     -0.891068      4.797873
  H      -8.426367     -1.244142      3.274130
  H      -9.163130     -3.186090      6.385707
  H      -7.487884     -2.596907      6.491097
  H      -6.581239     -4.738645      6.263458
  H      -8.138756     -5.206352      6.949195
  H      -7.669573     -6.581228      4.933947
  H      -9.004276     -5.483219      4.556106
  H      -7.798476     -6.476899      2.282062
  H      -9.948425     -5.568299      2.386213
  H      -9.347876     -3.922538      2.609658
  H      -9.452390     -5.515788     -0.015011
  H     -10.091338     -3.884553      0.276461
  H      -7.805473     -2.986978      0.539138
  H      -7.656239     -4.043817     -0.876035
  H      -6.009208     -4.419579      1.304110
  H      -6.648485     -5.806055      0.427879
  H      -6.169483     -3.053892      4.152097
  H      -7.210186     -2.941988      2.735252
  H      -2.246010    -10.860049      9.842142
  H      -1.670656    -10.017277     11.297230
  H      -0.621317    -10.144807      9.869582
  H      -3.263232     -8.549341     10.009134
  H      -1.646655     -7.838074     10.044439
  H      -1.173421     -8.773544      7.765980
  H      -2.767903     -9.537631      7.738455
  H      -4.629691     -8.144383      8.212417
  H      -4.720489     -7.282973      6.662494
  H      -4.100338     -5.992798      9.375539
  H      -5.621136     -5.867054      8.483899
  H      -4.665197     -4.648314      6.693782
  H      -4.015243     -3.878783      8.132576
  H      -2.116256     -2.988587      6.634731
  H      -2.080684     -3.994146      9.399843
  H      -2.048420     -2.338689      8.802132
  H       0.163682     -2.424325      9.759982
  H       0.307652     -4.163632      9.439610
  H       1.675278     -3.154503      7.650240
  H       0.425663     -1.929267      7.339380
  H       0.186751     -4.950471      6.903671
  H      -0.073033     -3.700474      5.679794
  H      -1.943001     -5.978971      8.777822
  H      -0.947818     -6.479738      7.426179
  N      -4.286988     -2.911319      5.223568
  N      -4.432956     -2.010722      5.925877
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499506895708
  N      -3.142078     -3.564215      2.510887
  C      -2.925023     -4.474552      1.376065
  C      -2.361117     -5.789926      1.872311
  N      -3.192693     -6.302799      2.985662
  C      -4.394302     -7.033566      2.517363
  C      -5.499284     -6.817807      3.537618
  N      -5.694361     -5.371849      3.732777
  Mo     -3.923459     -4.477356      4.118526
  N      -2.674189     -5.300694      5.480877
  C      -1.671790     -6.184511      4.878194
  C      -2.388612     -7.118397      3.925058
  H      -1.154543     -6.802068      5.621491
  H      -0.886573     -5.614604      4.344569
  H      -3.071821     -7.744968      4.513407
  H      -1.695790     -7.772739      3.365263
  H      -6.413430     -7.316047      3.183193
  H      -5.233909     -7.318499      4.487834
  H      -4.703687     -6.604603      1.555353
  H      -4.156464     -8.102099      2.365392
  H      -2.215044     -4.074994      0.640367
  H      -3.863794     -4.642995      0.815073
  H      -1.351139     -5.613839      2.268709
  H      -2.292075     -6.541033      1.063862
  C      -1.639667     -0.704382     -3.424882
  C      -2.152776     -0.591097     -1.990611
  C      -2.752335     -1.919684     -1.501505
  N      -3.298320     -1.959684     -0.150238
  C      -4.484069     -1.136422      0.044358
  C      -5.090783     -1.433096      1.409025
  C      -4.059043     -1.224246      2.511098
  C      -2.808855     -2.111199      2.309430
  C      -1.725585     -1.760090      3.364710
  C      -1.357304     -0.283119      3.595351
  C      -0.104585     -0.386791      4.469833
  C       0.698845     -1.533635      3.828430
  C      -0.356901     -2.462071      3.171058
  C      -2.297450     -1.761727      0.891512
  C      -9.923040      0.576746      4.586334
  C      -9.729594     -0.900663      4.924877
  C      -8.426535     -1.445065      4.343884
  N      -8.256564     -2.884080      4.516577
  C      -8.162579     -3.271290      5.930407
  C      -7.666418     -4.718514      6.078742
  C      -7.935738     -5.513962      4.808055
  C      -7.112946     -4.929169      3.631599
  C      -7.752302     -5.378775      2.279867
  C      -9.197333     -4.854075      2.052216
  C      -9.292636     -4.579729      0.545563
  C      -7.901575     -4.037234      0.201618
  C      -6.955288     -4.929173      1.021213
  C      -7.134229     -3.386622      3.732377
  C      -1.635387    -10.001445     10.193322
  C      -2.208672     -8.694054      9.650485
  C      -2.201812     -8.662457      8.111891
  N      -2.760432     -7.480790      7.467526
  C      -4.211840     -7.301990      7.655437
  C      -4.526853     -5.990124      8.365566
  C      -3.990483     -4.815891      7.543113
  C      -2.559722     -5.049917      6.955473
  C      -1.664458     -3.802712      7.213530
  C      -1.571749     -3.320930      8.698692
  C      -0.070244     -3.204888      9.019780
  C       0.579828     -2.967210      7.652238
  C      -0.195629     -3.925598      6.743813
  C      -1.985439     -6.270626      7.706382
  H      -1.209917      0.243203     -3.779592
  H      -2.451725     -0.981918     -4.114922
  H      -0.858754     -1.476475     -3.506896
  H      -2.914885      0.202394     -1.930175
  H      -1.329230     -0.286217     -1.324582
  H      -3.560133     -2.218927     -2.193396
  H      -1.974531     -2.703062     -1.569323
  H      -4.255220     -0.046340     -0.019749
  H      -5.197751     -1.367252     -0.763660
  H      -5.967493     -0.787833      1.578066
  H      -5.437477     -2.476225      1.427002
  H      -3.735062     -0.170031      2.497548
  H      -4.495451     -1.407863      3.496564
  H      -2.141287     -2.122429      4.318720
  H      -1.108914      0.218825      2.644491
  H      -2.165111      0.285504      4.075094
  H       0.464981      0.552079      4.535618
  H      -0.404901     -0.661895      5.494258
  H       1.376988     -1.129777      3.061346
  H       1.328047     -2.059327      4.560178
  H      -0.370599     -3.465487      3.617155
  H      -0.124224     -2.602276      2.106492
  H      -1.408986     -2.350273      0.619104
  H      -1.955218     -0.705448      0.940492
  H      -9.091787      1.184077      4.975199
  H      -9.966723      0.732355      3.497720
  H     -10.853842      0.969169      5.018930
  H      -9.737557     -1.027989      6.018354
  H     -10.568923     -1.496897      4.530840
  H      -7.570188     -0.883721      4.786465
  H      -8.408787     -1.239327      3.259841
  H      -9.163217     -3.168893      6.377554
  H      -7.487321     -2.581709      6.483493
  H      -6.583130     -4.725874      6.264342
  H      -8.141516     -5.188028      6.952736
  H      -7.673609     -6.573854      4.944063
  H      -9.007185     -5.476625      4.561368
  H      -7.806614     -6.478344      2.287147
  H      -9.956348     -5.569584      2.399206
  H      -9.354952     -3.923617      2.618178
  H      -9.470811     -5.519567     -0.004477
  H     -10.108401     -3.887919      0.288048
  H      -7.820973     -2.990142      0.539455
  H      -7.677770     -4.048853     -0.875195
  H      -6.021448     -4.421468      1.298794
  H      -6.664104     -5.809240      0.426911
  H      -6.165425     -3.055179      4.149091
  H      -7.202546     -2.943535      2.729856
  H      -2.217932    -10.866240      9.839420
  H      -1.639361    -10.022791     11.292625
  H      -0.595586    -10.146021      9.860471
  H      -3.241989     -8.559516     10.010828
  H      -1.627967     -7.843034     10.040649
  H      -1.159819     -8.774622      7.759923
  H      -2.751571     -9.543888      7.737552
  H      -4.616500     -8.157399      8.218979
  H      -4.715173     -7.297012      6.668581
  H      -4.092200     -6.003125      9.378803
  H      -5.615816     -5.884052      8.491042
  H      -4.669503     -4.666030      6.695344
  H      -4.021151     -3.889608      8.131178
  H      -2.126027     -2.994605      6.630151
  H      -2.087952     -3.994115      9.397199
  H      -2.060131     -2.340280      8.795796
  H       0.151220     -2.417628      9.754266
  H       0.300789     -4.156238      9.436586
  H       1.665125     -3.144637      7.645622
  H       0.411446     -1.925007      7.332745
  H       0.183446     -4.946994      6.902837
  H      -0.080759     -3.700682      5.676478
  H      -1.938014     -5.982701      8.776662
  H      -0.943700     -6.479708      7.423579
  N      -4.290730     -2.916920      5.229025
  N      -4.440127     -2.019842      5.934885
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499516673239
  N      -3.139905     -3.566401      2.509850
  C      -2.924620     -4.477293      1.375209
  C      -2.360864     -5.792633      1.871832
  N      -3.191573     -6.304338      2.986520
  C      -4.393743     -7.035402      2.520038
  C      -5.497824     -6.818355      3.541022
  N      -5.692577     -5.372123      3.734069
  Mo     -3.921061     -4.478022      4.118230
  N      -2.670718     -5.299597      5.480460
  C      -1.669073     -6.184494      4.877913
  C      -2.387018     -7.119231      3.926223
  H      -1.151348     -6.801479      5.621429
  H      -0.884031     -5.615363      4.343013
  H      -3.070134     -7.744928      4.515878
  H      -1.694837     -7.774605      3.366571
  H      -6.412285     -7.317083      3.188038
  H      -5.231594     -7.317637      4.491748
  H      -4.703981     -6.607365      1.557835
  H      -4.156237     -8.104142      2.368963
  H      -2.215403     -4.078446      0.638480
  H      -3.864152     -4.645772      0.815467
  H      -1.350306     -5.616837      2.266864
  H      -2.293141     -6.544369      1.063953
  C      -1.644671     -0.691109     -3.423084
  C      -2.157323     -0.582783     -1.988392
  C      -2.754699     -1.913965     -1.503108
  N      -3.300981     -1.958332     -0.152341
  C      -4.488988     -1.138762      0.043877
  C      -5.094962     -1.440197      1.407520
  C      -4.063803     -1.228776      2.509521
  C      -2.811006     -2.112091      2.307360
  C      -1.728891     -1.757611      3.362578
  C      -1.359215     -0.280639      3.586360
  C      -0.107990     -0.382711      4.464129
  C       0.695155     -1.533348      3.828981
  C      -0.360996     -2.463614      3.175752
  C      -2.300600     -1.760599      0.889815
  C      -9.920175      0.578065      4.581253
  C      -9.726501     -0.898757      4.921886
  C      -8.424074     -1.444128      4.340180
  N      -8.254209     -2.882828      4.514867
  C      -8.159939     -3.267878      5.929282
  C      -7.663057     -4.714514      6.079861
  C      -7.932945     -5.512242      4.810753
  C      -7.110984     -4.929374      3.632897
  C      -7.750925     -5.381303      2.282346
  C      -9.194581     -4.853969      2.053135
  C      -9.288743     -4.582476      0.545996
  C      -7.896295     -4.044345      0.201405
  C      -6.952709     -4.937158      1.022866
  C      -7.132255     -3.386782      3.731027
  C      -1.641521    -10.003459     10.190980
  C      -2.210432     -8.693838      9.649132
  C      -2.206895     -8.662981      8.110589
  N      -2.763553     -7.479841      7.467525
  C      -4.214383     -7.298447      7.656548
  C      -4.526735     -5.984916      8.365133
  C      -3.988832     -4.813174      7.540545
  C      -2.557358     -5.049261      6.955212
  C      -1.660576     -3.803501      7.215993
  C      -1.569123     -3.324253      8.702229
  C      -0.067870     -3.212498      9.026308
  C       0.584856     -2.972941      7.660406
  C      -0.191015     -3.927892      6.748415
  C      -1.985891     -6.271268      7.706143
  H      -1.216141      0.258287     -3.774872
  H      -2.456794     -0.967708     -4.113551
  H      -0.862786     -1.462010     -3.507948
  H      -2.920687      0.209343     -1.925162
  H      -1.333877     -0.278325     -1.321923
  H      -3.561785     -2.213096     -2.195897
  H      -1.975430     -2.695733     -1.572831
  H      -4.263199     -0.047679     -0.017620
  H      -5.201879     -1.370046     -0.764641
  H      -5.974265     -0.798619      1.577702
  H      -5.437604     -2.484983      1.423449
  H      -3.743076     -0.173332      2.496724
  H      -4.499572     -1.414446      3.494786
  H      -2.146589     -2.113874      4.317767
  H      -1.108768      0.216253      2.633279
  H      -2.167146      0.291574      4.061743
  H       0.462425      0.555258      4.527040
  H      -0.410224     -0.653062      5.489510
  H       1.373172     -1.133814      3.059686
  H       1.324293     -2.056142      4.563865
  H      -0.377269     -3.463584      3.629035
  H      -0.126717     -2.611825      2.112418
  H      -1.411649     -2.347990      0.616731
  H      -1.959123     -0.703967      0.940025
  H      -9.087897      1.185876      4.967721
  H      -9.965787      0.731846      3.492242
  H     -10.850248      0.971422      5.014987
  H      -9.733135     -1.024398      6.015714
  H     -10.566461     -1.495537      4.529719
  H      -7.567100     -0.882333      4.781138
  H      -8.407452     -1.239986      3.255746
  H      -9.160616     -3.165341      6.376303
  H      -7.484997     -2.577206      6.481326
  H      -6.579644     -4.721042      6.264917
  H      -8.137398     -5.182615      6.954914
  H      -7.670295     -6.571801      4.948359
  H      -9.004578     -5.475684      4.564720
  H      -7.807783     -6.480614      2.292677
  H      -9.955235     -5.567057      2.401160
  H      -9.350151     -3.922099      2.617277
  H      -9.469175     -5.522915     -0.002205
  H     -10.102550     -3.889132      0.286856
  H      -7.812898     -2.996882      0.537293
  H      -7.672288     -4.058646     -0.875236
  H      -6.017428     -4.431750      1.299296
  H      -6.664335     -5.819423      0.430595
  H      -6.163193     -3.054814      4.146723
  H      -7.201092     -2.945448      2.727767
  H      -2.229228    -10.866044      9.839333
  H      -1.642273    -10.023858     11.290304
  H      -0.603264    -10.153055      9.855018
  H      -3.242437     -8.554689     10.011790
  H      -1.625102     -7.844919     10.037686
  H      -1.165990     -8.778278      7.756273
  H      -2.760178     -9.543034      7.737640
  H      -4.620098     -8.152513      8.221323
  H      -4.718343     -7.293870      6.670166
  H      -4.091816     -5.997132      9.378078
  H      -5.615432     -5.876638      8.490782
  H      -4.666545     -4.666278      6.691352
  H      -4.020582     -3.884812      8.125321
  H      -2.120351     -2.993832      6.633181
  H      -2.088427     -3.997193      9.398645
  H      -2.055217     -2.342351      8.800061
  H       0.154232     -2.427529      9.763302
  H       0.300388     -4.165905      9.441234
  H       1.669976     -3.152520      7.655184
  H       0.418915     -1.929555      7.343081
  H       0.186154     -4.950411      6.905640
  H      -0.073950     -3.700710      5.681894
  H      -1.937293     -5.983168      8.776355
  H      -0.944661     -6.482791      7.423088
  N      -4.288343     -2.916379      5.227761
  N      -4.435285     -2.017165      5.931681
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499518620560
  N      -3.142539     -3.566406      2.506596
  C      -2.931237     -4.478483      1.372415
  C      -2.366849     -5.793399      1.869086
  N      -3.195229     -6.303176      2.986333
  C      -4.398940     -7.033870      2.523357
  C      -5.500502     -6.815107      3.546690
  N      -5.694299     -5.368634      3.738492
  Mo     -3.921241     -4.474894      4.117643
  N      -2.667896     -5.295082      5.478078
  C      -1.668076     -6.181570      4.874092
  C      -2.388992     -7.117478      3.925227
  H      -1.148718     -6.797861      5.617229
  H      -0.883797     -5.613557      4.336243
  H      -3.071335     -7.742115      4.517473
  H      -1.698399     -7.774304      3.364674
  H      -6.416209     -7.313683      3.196226
  H      -5.232327     -7.313474      4.497410
  H      -4.711311     -6.606511      1.561434
  H      -4.162496     -8.102960      2.372732
  H      -2.224136     -4.080791      0.633118
  H      -3.872616     -4.647256      0.815869
  H      -1.355127     -5.617788      2.261230
  H      -2.301598     -6.546097      1.062025
  C      -1.619382     -0.694795     -3.424204
  C      -2.134198     -0.586776     -1.990315
  C      -2.741378     -1.914568     -1.508908
  N      -3.292857     -1.958161     -0.160268
  C      -4.478529     -1.135093      0.031351
  C      -5.091029     -1.436510      1.392185
  C      -4.064573     -1.227778      2.498882
  C      -2.812167     -2.112746      2.302209
  C      -1.733528     -1.757273      3.360572
  C      -1.368295     -0.279502      3.588125
  C      -0.118808     -0.380248      4.469085
  C       0.689636     -1.526558      3.831846
  C      -0.362979     -2.459873      3.176129
  C      -2.296008     -1.764279      0.885743
  C      -9.933504      0.574088      4.585048
  C      -9.734254     -0.901102      4.928705
  C      -8.432806     -1.444149      4.342210
  N      -8.259240     -2.881966      4.518521
  C      -8.162911     -3.265114      5.933377
  C      -7.662758     -4.710194      6.085321
  C      -7.932583     -5.509896      4.817646
  C      -7.113013     -4.927124      3.638458
  C      -7.752700     -5.382970      2.289371
  C      -9.198690     -4.861444      2.060762
  C      -9.294784     -4.590858      0.553585
  C      -7.904671     -4.047677      0.207818
  C      -6.957224     -4.936952      1.028881
  C      -7.137452     -3.384769      3.733754
  C      -1.639093    -10.007152     10.180884
  C      -2.206733     -8.695652      9.642104
  C      -2.207356     -8.662916      8.103763
  N      -2.764053     -7.477942      7.464101
  C      -4.214283     -7.295249      7.656803
  C      -4.523837     -5.980704      8.365091
  C      -3.986522     -4.810653      7.538044
  C      -2.554663     -5.046860      6.953247
  C      -1.657229     -3.802115      7.217501
  C      -1.566048     -3.327612      8.705656
  C      -0.064727     -3.220386      9.031769
  C       0.589339     -2.975847      7.667248
  C      -0.187245     -3.925787      6.750090
  C      -1.984253     -6.270599      7.702402
  H      -1.182950      0.251889     -3.772886
  H      -2.431753     -0.962951     -4.116940
  H      -0.843579     -1.471123     -3.509246
  H      -2.891956      0.210029     -1.927070
  H      -1.310514     -0.289883     -1.321612
  H      -3.547357     -2.206997     -2.204859
  H      -1.967226     -2.700729     -1.576979
  H      -4.248997     -0.045073     -0.028099
  H      -5.188397     -1.362847     -0.780502
  H      -5.969639     -0.793545      1.558840
  H      -5.435644     -2.480409      1.405986
  H      -3.742356     -0.172986      2.488034
  H      -4.505244     -1.413525      3.482316
  H      -2.152904     -2.116225      4.314097
  H      -1.116447      0.220188      2.636635
  H      -2.179466      0.289633      4.062721
  H       0.448702      0.559481      4.536632
  H      -0.423137     -0.654840      5.492994
  H       1.366330     -1.122315      3.063146
  H       1.320868     -2.048464      4.565907
  H      -0.378360     -3.459709      3.630026
  H      -0.125501     -2.608507      2.113274
  H      -1.408639     -2.355402      0.616328
  H      -1.950380     -0.709320      0.936199
  H      -9.099859      1.185076      4.964984
  H      -9.986253      0.724664      3.495242
  H     -10.862186      0.966312      5.023633
  H      -9.735237     -1.024049      6.023388
  H     -10.574761     -1.501234      4.541847
  H      -7.575027     -0.879908      4.778958
  H      -8.421389     -1.241652      3.257109
  H      -9.163461     -3.164349      6.380995
  H      -7.489031     -2.572572      6.484186
  H      -6.579248     -4.714034      6.269173
  H      -8.134866     -5.178033      6.961423
  H      -7.667609     -6.568752      4.956135
  H      -9.004589     -5.475629      4.572739
  H      -7.804988     -6.482684      2.301203
  H      -9.956300     -5.577609      2.409441
  H      -9.357604     -3.929968      2.624741
  H      -9.471999     -5.532231      0.005933
  H     -10.111337     -3.900604      0.294655
  H      -7.824862     -2.999817      0.543272
  H      -7.681404     -4.061424     -0.868877
  H      -6.023252     -4.428129      1.303918
  H      -6.666595     -5.818778      0.436960
  H      -6.168412     -3.050075      4.147032
  H      -7.209354     -2.945611      2.729713
  H      -2.229210    -10.868172      9.829823
  H      -1.637134    -10.028924     11.279930
  H      -0.602157    -10.158383      9.842251
  H      -3.237375     -8.554661     10.007753
  H      -1.618644     -7.848318     10.029875
  H      -1.167684     -8.779496      7.746366
  H      -2.763018     -9.541612      7.731182
  H      -4.619428     -8.148610      8.223115
  H      -4.720604     -7.290859      6.671650
  H      -4.086839     -5.992389      9.377138
  H      -5.612303     -5.871028      8.492808
  H      -4.664048     -4.666904      6.688212
  H      -4.019694     -3.880440      8.119781
  H      -2.116855     -2.990426      6.636958
  H      -2.087725     -4.001503      9.399340
  H      -2.050116     -2.344695      8.806130
  H       0.158358     -2.439154      9.772884
  H       0.301598     -4.176663      9.442477
  H       1.674506     -3.157106      7.662051
  H       0.424965     -1.930607      7.354533
  H       0.189134     -4.949577      6.902598
  H      -0.069491     -3.693666      5.684521
  H      -1.933193     -5.983257      8.772803
  H      -0.943711     -6.483670      7.417509
  N      -4.286326     -2.912007      5.226092
  N      -4.431268     -2.011038      5.928184
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499525088013
  N      -3.142656     -3.568269      2.507061
  C      -2.932665     -4.479711      1.372247
  C      -2.368221     -5.794980      1.867871
  N      -3.195857     -6.304933      2.985631
  C      -4.399439     -7.036286      2.523233
  C      -5.501414     -6.816811      3.546061
  N      -5.695464     -5.370185      3.736616
  Mo     -3.922787     -4.476645      4.117502
  N      -2.669771     -5.297505      5.477544
  C      -1.669039     -6.182215      4.873251
  C      -2.388689     -7.118645      3.924203
  H      -1.148515     -6.797919      5.616063
  H      -0.885843     -5.612917      4.335484
  H      -3.070004     -7.744431      4.516098
  H      -1.697291     -7.774226      3.363544
  H      -6.416882     -7.315870      3.195782
  H      -5.233355     -7.314207      4.497313
  H      -4.711776     -6.609979      1.560835
  H      -4.162810     -8.105452      2.373647
  H      -2.226374     -4.081559      0.632407
  H      -3.874631     -4.648241      0.816569
  H      -1.356064     -5.619943      2.259118
  H      -2.303985     -6.547366      1.060455
  C      -1.616384     -0.690450     -3.418897
  C      -2.137175     -0.582856     -1.986542
  C      -2.740517     -1.913172     -1.506757
  N      -3.292779     -1.959019     -0.158795
  C      -4.479818     -1.138195      0.033016
  C      -5.092016     -1.441632      1.393253
  C      -4.066357     -1.231373      2.500020
  C      -2.813093     -2.114457      2.303418
  C      -1.735153     -1.758107      3.361912
  C      -1.372327     -0.279918      3.589830
  C      -0.121796     -0.378801      4.469019
  C       0.687820     -1.522621      3.829815
  C      -0.363942     -2.459395      3.178449
  C      -2.296760     -1.764976      0.887615
  C      -9.925279      0.578656      4.582149
  C      -9.729093     -0.896984      4.925543
  C      -8.428207     -1.442443      4.340055
  N      -8.257072     -2.880478      4.516990
  C      -8.161270     -3.263139      5.932002
  C      -7.661979     -4.708470      6.084717
  C      -7.933149     -5.509153      4.817914
  C      -7.114053     -4.927920      3.637574
  C      -7.755687     -5.383215      2.289173
  C      -9.199564     -4.856350      2.060216
  C      -9.294943     -4.587139      0.552839
  C      -7.902849     -4.049894      0.206211
  C      -6.958891     -4.941942      1.027956
  C      -7.136211     -3.385481      3.732290
  C      -1.631096    -10.008023     10.179463
  C      -2.200293     -8.696590      9.642248
  C      -2.206044     -8.663943      8.103896
  N      -2.764821     -7.478998      7.466065
  C      -4.214609     -7.296570      7.663075
  C      -4.522519     -5.980586      8.369554
  C      -3.987793     -4.812507      7.538159
  C      -2.556220     -5.048710      6.952388
  C      -1.658843     -3.803511      7.214370
  C      -1.571091     -3.323434      8.700548
  C      -0.070600     -3.216410      9.029724
  C       0.587151     -2.977228      7.666207
  C      -0.188022     -3.929926      6.751023
  C      -1.984465     -6.271591      7.701756
  H      -1.183342      0.258371     -3.766472
  H      -2.425492     -0.963733     -4.114990
  H      -0.835493     -1.463514     -3.500489
  H      -2.899313      0.211226     -1.926559
  H      -1.316722     -0.281589     -1.314422
  H      -3.545109     -2.207929     -2.203604
  H      -1.963609     -2.697042     -1.574745
  H      -4.252389     -0.047612     -0.025643
  H      -5.188902     -1.366728     -0.779038
  H      -5.971763     -0.800550      1.559995
  H      -5.434544     -2.486301      1.406389
  H      -3.745870     -0.176049      2.489424
  H      -4.506815     -1.418255      3.483091
  H      -2.154417     -2.117568      4.315091
  H      -1.122712      0.221112      2.638603
  H      -2.183795      0.287240      4.065682
  H       0.443652      0.562021      4.536584
  H      -0.424036     -0.655068      5.492883
  H       1.359831     -1.116230      3.058484
  H       1.323614     -2.042094      4.561467
  H      -0.377638     -3.457516      3.636201
  H      -0.127287     -2.611840      2.116253
  H      -1.409207     -2.355661      0.618377
  H      -1.951612     -0.709803      0.938701
  H      -9.091234      1.187962      4.963500
  H      -9.976072      0.729675      3.492498
  H     -10.853890      0.972411      5.019352
  H      -9.731254     -1.020227      6.020056
  H     -10.570360     -1.495350      4.537831
  H      -7.569751     -0.879523      4.777137
  H      -8.415736     -1.240356      3.254956
  H      -9.161869     -3.161517      6.379445
  H      -7.486929     -2.570818      6.482675
  H      -6.578324     -4.712737      6.267864
  H      -8.133774     -5.175234      6.961568
  H      -7.668639     -6.568064      4.957048
  H      -9.005397     -5.474528      4.573876
  H      -7.812320     -6.482600      2.302430
  H      -9.959810     -5.569116      2.409718
  H      -9.354617     -3.923740      2.623312
  H      -9.476087     -5.528386      0.006202
  H     -10.108735     -3.893968      0.293426
  H      -7.818808     -3.001965      0.540527
  H      -7.679840     -4.065792     -0.870486
  H      -6.022866     -4.436553      1.302030
  H      -6.672139     -5.825608      0.436892
  H      -6.166476     -3.052038      4.145218
  H      -7.207707     -2.946714      2.728089
  H      -2.222420    -10.868941      9.830602
  H      -1.625460    -10.029679     11.278480
  H      -0.595400    -10.159420      9.837444
  H      -3.229631     -8.555346     10.011334
  H      -1.610825     -7.849339     10.027823
  H      -1.167605     -8.780663      7.743018
  H      -2.762982     -9.542541      7.733178
  H      -4.617800     -8.148895      8.232446
  H      -4.723998     -7.294354      6.679347
  H      -4.082660     -5.989854      9.380524
  H      -5.610744     -5.870922      8.499988
  H      -4.666450     -4.672777      6.688355
  H      -4.021763     -3.880202      8.116553
  H      -2.116251     -2.994035      6.629744
  H      -2.095625     -3.993957      9.395450
  H      -2.054042     -2.339623      8.795850
  H       0.151527     -2.432944      9.768444
  H       0.293525     -4.171422      9.444529
  H       1.672014     -3.159165      7.664230
  H       0.424534     -1.933178      7.349359
  H       0.186864     -4.953296      6.908150
  H      -0.067633     -3.702063      5.685053
  H      -1.931164     -5.983230      8.771805
  H      -0.944487     -6.484956      7.414998
  N      -4.289138     -2.914507      5.226235
  N      -4.439127     -2.015691      5.929619
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499527157552
  N      -3.143041     -3.568621      2.508327
  C      -2.935165     -4.479035      1.372211
  C      -2.370231     -5.794920      1.865925
  N      -3.195463     -6.305255      2.985462
  C      -4.399225     -7.038045      2.525633
  C      -5.500465     -6.817816      3.549196
  N      -5.695185     -5.370912      3.737748
  Mo     -3.922443     -4.477869      4.118461
  N      -2.667513     -5.297736      5.476894
  C      -1.666259     -6.180434      4.871334
  C      -2.385654     -7.117615      3.922885
  H      -1.143531     -6.795287      5.613146
  H      -0.885040     -5.609627      4.332747
  H      -3.064871     -7.744696      4.515367
  H      -1.693918     -7.771679      3.361333
  H      -6.415750     -7.318048      3.200499
  H      -5.231175     -7.313546      4.500891
  H      -4.712889     -6.613516      1.562964
  H      -4.162157     -8.107246      2.377376
  H      -2.230235     -4.080045      0.631498
  H      -3.878032     -4.647203      0.817834
  H      -1.357006     -5.620641      2.254783
  H      -2.308267     -6.546979      1.057913
  C      -1.614062     -0.682206     -3.414753
  C      -2.130963     -0.580063     -1.981520
  C      -2.732178     -1.912781     -1.505006
  N      -3.288869     -1.960698     -0.158639
  C      -4.480771     -1.144636      0.029984
  C      -5.095572     -1.449584      1.388885
  C      -4.073117     -1.234326      2.498495
  C      -2.816310     -2.113988      2.305540
  C      -1.741091     -1.756367      3.366462
  C      -1.379001     -0.278485      3.595298
  C      -0.128810     -0.377328      4.474760
  C       0.681237     -1.519734      3.834891
  C      -0.369955     -2.457966      3.185979
  C      -2.296411     -1.763741      0.891354
  C      -9.913240      0.589063      4.562679
  C      -9.721459     -0.886442      4.909809
  C      -8.420496     -1.436480      4.329301
  N      -8.252076     -2.874291      4.512042
  C      -8.156500     -3.251376      5.928616
  C      -7.657666     -4.696363      6.087295
  C      -7.931172     -5.503152      4.824723
  C      -7.113792     -4.927883      3.639854
  C      -7.760582     -5.387175      2.294890
  C      -9.205711     -4.861217      2.070633
  C      -9.307785     -4.596106      0.562840
  C      -7.917095     -4.059791      0.208422
  C      -6.969380     -4.949342      1.028767
  C      -7.132629     -3.384690      3.728717
  C      -1.623233    -10.014107     10.170867
  C      -2.191984     -8.701218      9.636828
  C      -2.202712     -8.667031      8.098534
  N      -2.762722     -7.481086      7.463744
  C      -4.212244     -7.299818      7.662228
  C      -4.520616     -5.984132      8.368698
  C      -3.987307     -4.816214      7.536811
  C      -2.555074     -5.050753      6.952134
  C      -1.659578     -3.804833      7.216430
  C      -1.572872     -3.327852      8.703799
  C      -0.072780     -3.219001      9.033485
  C       0.584650     -2.975560      7.670428
  C      -0.188373     -3.927840      6.753217
  C      -1.982995     -6.273839      7.700737
  H      -1.180629      0.267545     -3.759543
  H      -2.424901     -0.951465     -4.109244
  H      -0.835196     -1.455824     -3.501448
  H      -2.892954      0.213237     -1.916909
  H      -1.309251     -0.280545     -1.311049
  H      -3.533928     -2.209871     -2.205238
  H      -1.951981     -2.694531     -1.570933
  H      -4.258300     -0.052569     -0.028269
  H      -5.186969     -1.376948     -0.784297
  H      -5.978707     -0.811549      1.552971
  H      -5.434210     -2.495852      1.401371
  H      -3.756470     -0.177576      2.487766
  H      -4.515391     -1.421740      3.480772
  H      -2.162079     -2.115749      4.318720
  H      -1.129534      0.223505      2.644644
  H      -2.190579      0.287664      4.071281
  H       0.435873      0.563529      4.543090
  H      -0.430796     -0.654661      5.498307
  H       1.350483     -1.112363      3.062024
  H       1.319232     -2.038025      4.565312
  H      -0.384314     -3.454151      3.647282
  H      -0.132643     -2.614381      2.124662
  H      -1.406027     -2.352751      0.625202
  H      -1.953951     -0.707353      0.943770
  H      -9.080390      1.197406      4.946699
  H      -9.958279      0.738103      3.473102
  H     -10.842910      0.985482      4.994251
  H      -9.727139     -1.007258      6.004136
  H     -10.562700     -1.483620      4.521138
  H      -7.562210     -0.873264      4.765897
  H      -8.405336     -1.238549      3.243712
  H      -9.157120     -3.147609      6.375680
  H      -7.481919     -2.556946      6.476451
  H      -6.573657     -4.700137      6.268617
  H      -8.128347     -5.158755      6.967352
  H      -7.666812     -6.561521      4.968389
  H      -9.003857     -5.469499      4.582612
  H      -7.817134     -6.486444      2.311534
  H      -9.964348     -5.573203      2.425425
  H      -9.358518     -3.927145      2.631843
  H      -9.491355     -5.538835      0.019630
  H     -10.122867     -3.903683      0.305127
  H      -7.831523     -3.010861      0.539186
  H      -7.698789     -4.078881     -0.869338
  H      -6.032193     -4.443057      1.297162
  H      -6.685190     -5.834658      0.438977
  H      -6.161949     -3.051559      4.139853
  H      -7.203507     -2.949502      2.722867
  H      -2.218200    -10.873599      9.824236
  H      -1.612513    -10.036209     11.270025
  H      -0.589302    -10.167749      9.823890
  H      -3.219841     -8.558457     10.009545
  H      -1.599727     -7.855357     10.021287
  H      -1.165517     -8.784138      7.734242
  H      -2.761398     -9.544831      7.728575
  H      -4.614193     -8.152397      8.231823
  H      -4.722491     -7.297751      6.679073
  H      -4.080407     -5.993004      9.379375
  H      -5.608663     -5.875090      8.499327
  H      -4.665725     -4.678544      6.686450
  H      -4.023296     -3.883368      8.113905
  H      -2.118513     -2.994824      6.633294
  H      -2.096433     -4.000607      9.397231
  H      -2.057461     -2.345132      8.801020
  H       0.147744     -2.436956      9.774029
  H       0.293032     -4.174273      9.446239
  H       1.669779     -3.155297      7.668165
  H       0.419807     -1.931235      7.355629
  H       0.188370     -4.950756      6.908574
  H      -0.068013     -3.697693      5.687705
  H      -1.929901     -5.986401      8.770944
  H      -0.943046     -6.486565      7.414203
  N      -4.290598     -2.915631      5.227583
  N      -4.439103     -2.016663      5.931377
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499531185576
  N      -3.144437     -3.570494      2.507011
  C      -2.938154     -4.481393      1.371087
  C      -2.373412     -5.797377      1.864722
  N      -3.197948     -6.306803      2.985171
  C      -4.402669     -7.038848      2.526665
  C      -5.502700     -6.817701      3.551306
  N      -5.696560     -5.370646      3.739544
  Mo     -3.922924     -4.478324      4.118250
  N      -2.666952     -5.298128      5.475767
  C      -1.666797     -6.181816      4.869362
  C      -2.387868     -7.119339      3.922221
  H      -1.143342     -6.796461      5.610887
  H      -0.885864     -5.611704      4.329318
  H      -3.067075     -7.745671      4.515840
  H      -1.697077     -7.774412      3.360297
  H      -6.418679     -7.317558      3.203700
  H      -5.232610     -7.313228      4.502904
  H      -4.717120     -6.614258      1.564225
  H      -4.166510     -8.108266      2.378334
  H      -2.233941     -4.082895      0.629448
  H      -3.881723     -4.649454      0.817827
  H      -1.359651     -5.623590      2.252459
  H      -2.312676     -6.549762      1.056974
  C      -1.599953     -0.680869     -3.411877
  C      -2.122498     -0.578915     -1.980072
  C      -2.728572     -1.910465     -1.506828
  N      -3.287220     -1.959763     -0.161439
  C      -4.477538     -1.142282      0.026631
  C      -5.094919     -1.449119      1.383925
  C      -4.074382     -1.236195      2.495315
  C      -2.817683     -2.115951      2.303579
  C      -1.743966     -1.757319      3.365647
  C      -1.385802     -0.278558      3.596922
  C      -0.136034     -0.375342      4.477465
  C       0.677878     -1.514347      3.835751
  C      -0.370639     -2.455466      3.185681
  C      -2.295961     -1.766146      0.889866
  C      -9.914500      0.589962      4.561837
  C      -9.721781     -0.884902      4.911036
  C      -8.421681     -1.435514      4.328896
  N      -8.253067     -2.873090      4.512835
  C      -8.157229     -3.249037      5.929692
  C      -7.657951     -4.693689      6.089521
  C      -7.931820     -5.501695      4.827873
  C      -7.115084     -4.927389      3.642195
  C      -7.762214     -5.388019      2.297984
  C      -9.207432     -4.862428      2.073567
  C      -9.309811     -4.598717      0.565594
  C      -7.919327     -4.062494      0.210467
  C      -6.971355     -4.951210      1.031379
  C      -7.133998     -3.384197      3.729456
  C      -1.619356    -10.015007     10.168437
  C      -2.187919     -8.701727      9.635218
  C      -2.201444     -8.667762      8.096965
  N      -2.761952     -7.481574      7.463153
  C      -4.211234     -7.300269      7.663292
  C      -4.518920     -5.983956      8.368937
  C      -3.986166     -4.816739      7.535705
  C      -2.553991     -5.051345      6.950947
  C      -1.658642     -3.805281      7.215266
  C      -1.572910     -3.327847      8.702524
  C      -0.073064     -3.218685      9.033078
  C       0.585178     -2.975543      7.670376
  C      -0.187148     -3.928232      6.753029
  C      -1.981756     -6.274472      7.699374
  H      -1.163123      0.268158     -3.754146
  H      -2.408719     -0.947833     -4.110156
  H      -0.822057     -1.455962     -3.496201
  H      -2.883172      0.215907     -1.917697
  H      -1.302723     -0.281867     -1.305774
  H      -3.529969     -2.203277     -2.208474
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  H      -4.253032     -0.050758     -0.029329
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  H      -5.434382     -2.495029      1.394366
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  H      -1.136548      0.225523      2.647231
  H      -2.199622      0.284891      4.073001
  H       0.426055      0.567221      4.548302
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  H       1.345683     -1.103464      3.063131
  H       1.317919     -2.031464      4.565228
  H      -0.383103     -3.451773      3.647014
  H      -0.131873     -2.611580      2.124526
  H      -1.407080     -2.357070      0.624371
  H      -1.950791     -0.710943      0.942948
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  H      -9.962465      0.737066      3.471840
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  H      -9.725306     -1.003962      6.005758
  H     -10.563761     -1.482956      4.524873
  H      -7.562580     -0.871915      4.763587
  H      -8.408349     -1.238718      3.242987
  H      -9.157856     -3.145258      6.376719
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  H      -8.128053     -5.155320      6.970204
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  H     -10.125027     -3.906657      0.307411
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  H      -6.687225     -5.837046      0.442329
  H      -6.163098     -3.050544      4.139547
  H      -7.205663     -2.950163      2.723177
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  H      -1.606451    -10.036850     11.267548
  H      -0.586279    -10.169664      9.819418
  H      -3.214940     -8.557982     10.009900
  H      -1.594168     -7.856284     10.018366
  H      -1.164988     -8.785509      7.730745
  H      -2.761323     -9.545294      7.728116
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  H      -4.022409     -3.883194      8.111708
  H      -2.117310     -2.995563      6.631607
  H      -2.096869     -4.000452      9.395818
  H      -2.057669     -2.345168      8.799145
  H       0.146915     -2.436418      9.773529
  H       0.292606     -4.173770      9.446307
  H       1.670359     -3.155063      7.668789
  H       0.420345     -1.931360      7.355189
  H       0.189604     -4.951025      6.908957
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  H      -1.927718     -5.986844      8.769516
  H      -0.942054     -6.487511      7.412109
  N      -4.289852     -2.915784      5.226919
  N      -4.438271     -2.016154      5.930028
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499532744386
  N      -3.145453     -3.570192      2.506863
  C      -2.941518     -4.481218      1.370772
  C      -2.376248     -5.797130      1.863829
  N      -3.199220     -6.306006      2.985694
  C      -4.404405     -7.038421      2.529019
  C      -5.503705     -6.816211      3.554251
  N      -5.697476     -5.368963      3.741228
  Mo     -3.923512     -4.476858      4.118903
  N      -2.666598     -5.296391      5.475569
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  C      -2.387700     -7.117773      3.922215
  H      -1.141330     -6.793181      5.609497
  H      -0.886668     -5.608651      4.327060
  H      -3.065797     -7.744491      4.516719
  H      -1.696939     -7.772551      3.359870
  H      -6.420020     -7.316331      3.207728
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  H      -3.886186     -4.649427      0.819380
  H      -1.361758     -5.623601      2.249745
  H      -2.317046     -6.549714      1.056210
  C      -1.588858     -0.682974     -3.410241
  C      -2.113999     -0.580895     -1.979547
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  N      -3.283633     -1.961000     -0.163844
  C      -4.474076     -1.143306      0.021345
  C      -5.094211     -1.449906      1.377318
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  C      -9.722440     -0.883400      4.913170
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  C      -1.658028     -3.805385      7.216395
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  C      -1.981399     -6.275019      7.697723
  H      -1.150306      0.265651     -3.751250
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  H      -0.443641     -0.652600      5.500422
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  H     -10.844306      0.988254      4.997908
  H      -9.722935     -1.000715      6.008257
  H     -10.565283     -1.482467      4.530135
  H      -7.563434     -0.870022      4.760452
  H      -8.413051     -1.238790      3.242198
  H      -9.157763     -3.142677      6.378165
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  H      -6.572811     -4.692540      6.271535
  H      -8.125845     -5.151070      6.973343
  H      -7.666042     -6.557479      4.976423
  H      -9.004625     -5.467228      4.590570
  H      -7.820283     -6.488068      2.320770
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  H      -9.361334     -3.927778      2.635627
  H      -9.495702     -5.546352      0.027707
  H     -10.127278     -3.910522      0.309326
  H      -7.836133     -3.016709      0.539760
  H      -7.704015     -4.088413     -0.865883
  H      -6.036286     -4.446641      1.300418
  H      -6.689539     -5.840705      0.446146
  H      -6.164510     -3.048314      4.137905
  H      -7.209164     -2.950509      2.722876
  H      -2.213267    -10.877836      9.815197
  H      -1.601179    -10.043236     11.259414
  H      -0.583722    -10.174279      9.809619
  H      -3.210815     -8.561266     10.007284
  H      -1.589726     -7.860731     10.013304
  H      -1.165723     -8.786852      7.723735
  H      -2.762339     -9.545610      7.723141
  H      -4.611871     -8.152098      8.235962
  H      -4.724666     -7.299212      6.682449
  H      -4.075809     -5.991566      9.379841
  H      -5.605856     -5.874053      8.502611
  H      -4.664793     -4.680437      6.685760
  H      -4.022238     -3.882816      8.111603
  H      -2.116233     -2.995130      6.633036
  H      -2.096720     -4.002080      9.396775
  H      -2.057689     -2.346280      8.801335
  H       0.146954     -2.437617      9.776010
  H       0.292841     -4.174995      9.448252
  H       1.671133     -3.155859      7.671368
  H       0.421080     -1.931930      7.357823
  H       0.190081     -4.951725      6.910682
  H      -0.064830     -3.698761      5.689330
  H      -1.925850     -5.988274      8.768093
  H      -0.942065     -6.488425      7.409000
  N      -4.291069     -2.914140      5.227034
  N      -4.440865     -2.014491      5.929489
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499534325496
  N      -3.146990     -3.572220      2.506107
  C      -2.945855     -4.483296      1.369614
  C      -2.380358     -5.799481      1.861693
  N      -3.201346     -6.307640      2.985389
  C      -4.407421     -7.040219      2.531277
  C      -5.505494     -6.816499      3.557540
  N      -5.698748     -5.368934      3.743024
  Mo     -3.924031     -4.477760      4.119083
  N      -2.665617     -5.296944      5.474385
  C      -1.665762     -6.179275      4.865662
  C      -2.388114     -7.118653      3.921073
  H      -1.138574     -6.792192      5.606055
  H      -0.887683     -5.608075      4.322567
  H      -3.064963     -7.745493      4.516916
  H      -1.697839     -7.773404      3.358037
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  H      -4.172078     -8.110083      2.384851
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  H      -2.323463     -6.552243      1.054084
  C      -1.574931     -0.676694     -3.404831
  C      -2.104608     -0.577554     -1.975583
  C      -2.714291     -1.909701     -1.508572
  N      -3.279867     -1.961315     -0.166369
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  C      -5.095081     -1.454179      1.370566
  C      -4.080518     -1.239827      2.487012
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  C      -0.151245     -0.369732      4.482839
  C       0.667889     -1.504358      3.840291
  C      -0.376590     -2.450778      3.191698
  C      -2.293842     -1.769348      0.889908
  C      -9.910901      0.597005      4.553782
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  N      -2.761091     -7.483101      7.459573
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  C      -1.657809     -3.806474      7.216099
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  H      -1.134790      0.272528     -3.742239
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  H      -4.248117     -0.053331     -0.036897
  H      -5.172242     -1.374074     -0.802703
  H      -5.979555     -0.817591      1.530038
  H      -5.432886     -2.500648      1.378670
  H      -3.765567     -0.182735      2.479871
  H      -4.529547     -1.429648      3.465932
  H      -2.175527     -2.119297      4.316763
  H      -1.150700      0.230005      2.651685
  H      -2.216608      0.283525      4.075533
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  H      -0.454041     -0.653100      5.504661
  H       1.332013     -1.089515      3.066453
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  H      -0.387638     -3.445017      3.657554
  H      -0.134928     -2.611296      2.131892
  H      -1.404983     -2.362293      0.629017
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  H     -10.837687      0.996645      4.989291
  H      -9.717482     -0.991201      6.003558
  H     -10.561947     -1.475453      4.527551
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  H      -9.971548     -5.574545      2.444751
  H      -9.363404     -3.927776      2.639993
  H      -9.504750     -5.554817      0.037699
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  H      -7.842581     -3.024415      0.537789
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  H      -2.115984     -2.996559      6.632274
  H      -2.097315     -4.004191      9.396179
  H      -2.061316     -2.348316      8.800829
  H       0.142988     -2.434556      9.776043
  H       0.292206     -4.171884      9.450086
  H       1.669962     -3.152185      7.673213
  H       0.418225     -1.930582      7.357751
  H       0.191725     -4.951105      6.913550
  H      -0.063242     -3.699759      5.690545
  H      -1.923506     -5.990365      8.766381
  H      -0.940732     -6.489962      7.406463
  N      -4.291808     -2.914724      5.226490
  N      -4.442160     -2.014838      5.928689
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499537042048
  N      -3.149651     -3.574889      2.506317
  C      -2.953017     -4.485781      1.368977
  C      -2.386962     -5.802453      1.859155
  N      -3.204488     -6.309763      2.985886
  C      -4.411850     -7.042882      2.535976
  C      -5.508176     -6.816700      3.563649
  N      -5.700728     -5.368602      3.746562
  Mo     -3.924934     -4.479080      4.120643
  N      -2.664034     -5.297743      5.473514
  C      -1.664366     -6.178317      4.862163
  C      -2.388073     -7.119361      3.920025
  H      -1.133178     -6.789468      5.601106
  H      -0.889471     -5.605742      4.316055
  H      -3.062532     -7.746651      4.518048
  H      -1.698422     -7.773686      3.355752
  H      -6.425674     -7.317381      3.221183
  H      -5.234919     -7.308366      4.516321
  H      -4.730141     -6.622658      1.572835
  H      -4.177297     -8.113156      2.391430
  H      -2.254590     -4.087281      0.621921
  H      -3.900880     -4.653746      0.822788
  H      -1.369706     -5.630879      2.238661
  H      -2.333870     -6.555359      1.051421
  C      -1.550594     -0.669926     -3.394899
  C      -2.089376     -0.574420     -1.968743
  C      -2.702431     -1.907609     -1.508943
  N      -3.274814     -1.962848     -0.169815
  C      -4.468671     -1.149048      0.009106
  C      -5.097819     -1.461336      1.359599
  C      -4.088928     -1.245014      2.480868
  C      -2.827161     -2.119789      2.301026
  C      -1.762217     -1.754718      3.369533
  C      -1.415255     -0.273855      3.603877
  C      -0.167615     -0.362893      4.488275
  C       0.656566     -1.493857      3.846052
  C      -0.383746     -2.445649      3.198934
  C      -2.293821     -1.772313      0.891323
  C      -9.897131      0.610278      4.538879
  C      -9.707512     -0.862149      4.899775
  C      -8.413042     -1.422452      4.314361
  N      -8.248069     -2.858879      4.509995
  C      -8.149209     -3.223441      5.929614
  C      -7.649887     -4.666698      6.100676
  C      -7.930302     -5.486669      4.848345
  C      -7.119268     -4.924215      3.653148
  C      -7.775436     -5.395361      2.316994
  C      -9.220355     -4.867437      2.096242
  C      -9.331799     -4.621644      0.585973
  C      -7.942614     -4.092396      0.215795
  C      -6.991027     -4.972645      1.041714
  C      -7.134541     -3.380162      3.725583
  C      -1.594749    -10.034550     10.138410
  C      -2.164237     -8.717303      9.616059
  C      -2.192506     -8.676845      8.078342
  N      -2.757477     -7.487296      7.455084
  C      -4.205991     -7.309339      7.663119
  C      -4.513512     -5.992887      8.368299
  C      -3.984416     -4.825162      7.533658
  C      -2.551666     -5.056002      6.949188
  C      -1.659358     -3.808740      7.217774
  C      -1.578761     -3.332886      8.705906
  C      -0.080121     -3.211377      9.038028
  C       0.578629     -2.967571      7.675665
  C      -0.186508     -3.927246      6.759776
  C      -1.977408     -6.280698      7.693341
  H      -1.107279      0.279773     -3.726680
  H      -2.351867     -0.930855     -4.104044
  H      -0.773881     -1.446814     -3.474446
  H      -2.849637      0.221201     -1.910969
  H      -1.277202     -0.282202     -1.283356
  H      -3.496525     -2.195439     -2.220569
  H      -1.925519     -2.691992     -1.571418
  H      -4.247127     -0.056688     -0.041620
  H      -5.165088     -1.377819     -0.813963
  H      -5.984667     -0.827164      1.515525
  H      -5.433240     -2.508695      1.365060
  H      -3.776973     -0.186996      2.475576
  H      -4.542364     -1.436466      3.457550
  H      -2.186935     -2.119021      4.317925
  H      -1.166564      0.234136      2.656117
  H      -2.234804      0.282732      4.078182
  H       0.386823      0.583875      4.562986
  H      -0.470544     -0.648247      5.509449
  H       1.317703     -1.076042      3.071351
  H       1.303567     -2.004206      4.574174
  H      -0.392917     -3.437923      3.668920
  H      -0.139365     -2.610068      2.140454
  H      -1.404706     -2.366716      0.634528
  H      -1.945562     -0.718296      0.947104
  H      -9.058636      1.219688      4.909473
  H      -9.951004      0.747983      3.447913
  H     -10.821860      1.014538      4.974341
  H      -9.704555     -0.971688      5.995478
  H     -10.553983     -1.460477      4.524001
  H      -7.549231     -0.858096      4.738538
  H      -8.406195     -1.235566      3.226673
  H      -9.149023     -3.115994      6.377727
  H      -7.473622     -2.524534      6.470252
  H      -6.565066     -4.668446      6.275802
  H      -8.115567     -5.119329      6.988315
  H      -7.664777     -6.543561      5.000844
  H      -9.004410     -5.455686      4.612150
  H      -7.835396     -6.494266      2.345262
  H      -9.978816     -5.572224      2.465351
  H      -9.365773     -3.925557      2.646204
  H      -9.520582     -5.571035      0.056281
  H     -10.147321     -3.931118      0.324700
  H      -7.853121     -3.039228      0.531760
  H      -7.731189     -4.126318     -0.862909
  H      -6.052488     -4.463172      1.298958
  H      -6.710351     -5.865099      0.461052
  H      -6.160318     -3.043987      4.125569
  H      -7.212010     -2.956377      2.715296
  H      -2.198127    -10.890230      9.797068
  H      -1.569576    -10.060352     11.237177
  H      -0.566265    -10.191806      9.777324
  H      -3.186842     -8.571619     10.001887
  H      -1.563874     -7.875400      9.996546
  H      -1.159797     -8.794707      7.701711
  H      -2.757002     -9.551900      7.710867
  H      -4.602386     -8.161428      8.237545
  H      -4.722508     -7.310965      6.683279
  H      -4.069962     -5.999385      9.377563
  H      -5.601290     -5.885322      8.502335
  H      -4.663577     -4.690267      6.683284
  H      -4.023151     -3.891350      8.109151
  H      -2.118426     -2.999260      6.633909
  H      -2.097148     -4.011323      9.397712
  H      -2.072359     -2.354800      8.803739
  H       0.132846     -2.425175      9.776304
  H       0.292167     -4.162237      9.454980
  H       1.664897     -3.140139      7.676010
  H       0.407487     -1.925354      7.357363
  H       0.194192     -4.947838      6.920816
  H      -0.063436     -3.700721      5.693806
  H      -1.920817     -5.996190      8.764228
  H      -0.938267     -6.492355      7.403087
  N      -4.294099     -2.915947      5.227232
  N      -4.445291     -2.015606      5.928854
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499540243081
  N      -3.152399     -3.577125      2.506008
  C      -2.959421     -4.488134      1.368184
  C      -2.392656     -5.804950      1.857137
  N      -3.207248     -6.311451      2.986462
  C      -4.415563     -7.045186      2.540042
  C      -5.510746     -6.816774      3.568535
  N      -5.702508     -5.368247      3.749353
  Mo     -3.925850     -4.480009      4.121712
  N      -2.662745     -5.297929      5.472784
  C      -1.663128     -6.176879      4.859152
  C      -2.388111     -7.119647      3.919476
  H      -1.128259     -6.786207      5.596927
  H      -0.891186     -5.603059      4.310174
  H      -3.060596     -7.746940      4.519751
  H      -1.699151     -7.773913      3.354259
  H      -6.428788     -7.317561      3.227690
  H      -5.236762     -7.307102      4.521666
  H      -4.735126     -6.627016      1.576429
  H      -4.181571     -8.115823      2.397381
  H      -2.263346     -4.089666      0.618980
  H      -3.908893     -4.656267      0.824760
  H      -1.374080     -5.634011      2.233342
  H      -2.342474     -6.558152      1.049511
  C      -1.534441     -0.661779     -3.387032
  C      -2.080029     -0.569998     -1.963487
  C      -2.693238     -1.905220     -1.509310
  N      -3.270835     -1.963857     -0.172567
  C      -4.466575     -1.152135      0.003417
  C      -5.099814     -1.466937      1.351394
  C      -4.095094     -1.249182      2.476204
  C      -2.831394     -2.121862      2.300384
  C      -1.769750     -1.754971      3.371586
  C      -1.426288     -0.273598      3.607545
  C      -0.180325     -0.360556      4.494476
  C       0.647534     -1.489081      3.852892
  C      -0.389590     -2.443288      3.204281
  C      -2.293714     -1.774435      0.892350
  C      -9.884212      0.622099      4.526968
  C      -9.697554     -0.849332      4.893478
  C      -8.406554     -1.415647      4.306257
  N      -8.244614     -2.851682      4.507509
  C      -8.144504     -3.210736      5.928423
  C      -7.646262     -4.653654      6.105078
  C      -7.929721     -5.479271      4.857180
  C      -7.120940     -4.922950      3.657619
  C      -7.781391     -5.398850      2.325252
  C      -9.225644     -4.868875      2.105573
  C      -9.341194     -4.634277      0.593885
  C      -7.952538     -4.109057      0.216025
  C      -6.999278     -4.983672      1.046086
  C      -7.134111     -3.378485      3.722602
  C      -1.584072    -10.043001     10.126270
  C      -2.155185     -8.724897      9.607939
  C      -2.186572     -8.681030      8.070481
  N      -2.753778     -7.490597      7.451100
  C      -4.202336     -7.315268      7.661146
  C      -4.511430     -5.999375      8.366683
  C      -3.983865     -4.830148      7.533002
  C      -2.550703     -5.058438      6.948712
  C      -1.660307     -3.810255      7.219313
  C      -1.582700     -3.334417      8.707569
  C      -0.084719     -3.203357      9.039925
  C       0.573835     -2.960713      7.677297
  C      -0.186752     -3.926120      6.763650
  C      -1.974824     -6.283559      7.690870
  H      -1.091055      0.289394     -3.714699
  H      -2.331874     -0.922655     -4.100418
  H      -0.756207     -1.437336     -3.464451
  H      -2.841668      0.224402     -1.907538
  H      -1.271626     -0.278071     -1.273688
  H      -3.484044     -2.192762     -2.224946
  H      -1.914675     -2.688378     -1.570246
  H      -4.246747     -0.059260     -0.045114
  H      -5.159823     -1.380954     -0.822344
  H      -5.988437     -0.834634      1.504792
  H      -5.433476     -2.514969      1.354863
  H      -3.785211     -0.190538      2.472173
  H      -4.551765     -1.441748      3.451261
  H      -2.196057     -2.120537      4.318715
  H      -1.176601      0.235688      2.660675
  H      -2.247994      0.280870      4.080588
  H       0.371926      0.587361      4.571100
  H      -0.484728     -0.647591      5.514817
  H       1.308574     -1.069230      3.079064
  H       1.294820     -1.998038      4.581640
  H      -0.398084     -3.435003      3.675363
  H      -0.142380     -2.608413      2.146532
  H      -1.404190     -2.369634      0.638539
  H      -1.944825     -0.720671      0.949719
  H      -9.042769      1.230671      4.892191
  H      -9.941265      0.755323      3.435626
  H     -10.806327      1.030883      4.963742
  H      -9.691327     -0.954228      5.989601
  H     -10.546874     -1.446883      4.522960
  H      -7.539835     -0.851803      4.725131
  H      -8.402788     -1.233559      3.217747
  H      -9.143810     -3.100706      6.377090
  H      -7.467883     -2.510351      6.465734
  H      -6.561183     -4.655439      6.277977
  H      -8.110558     -5.101622      6.995816
  H      -7.664296     -6.535615      5.013747
  H      -9.004319     -5.448890      4.623200
  H      -7.844053     -6.497474      2.358643
  H      -9.984722     -5.568778      2.482567
  H      -9.366690     -3.922330      2.648576
  H      -9.532357     -5.587461      0.071914
  H     -10.156792     -3.944936      0.329758
  H      -7.861265     -3.053549      0.523567
  H      -7.744069     -4.151477     -0.862952
  H      -6.060830     -4.471785      1.298771
  H      -6.718712     -5.879598      0.470774
  H      -6.158089     -3.041160      4.117227
  H      -7.214591     -2.960007      2.710299
  H      -2.187685    -10.898182      9.784422
  H      -1.556612    -10.071232     11.224812
  H      -0.556388    -10.198958      9.762779
  H      -3.176944     -8.580568      9.996339
  H      -1.554412     -7.883593      9.988928
  H      -1.154566     -8.797288      7.691525
  H      -2.751093     -9.555640      7.702102
  H      -4.596579     -8.167852      8.236451
  H      -4.720147     -7.318269      6.681933
  H      -4.067675     -6.005518      9.375922
  H      -5.599384     -5.893500      8.501073
  H      -4.663073     -4.695015      6.682654
  H      -4.023939     -3.897070      8.109786
  H      -2.119507     -3.001185      6.634986
  H      -2.096295     -4.016827      9.399063
  H      -2.082967     -2.359783      8.805897
  H       0.123420     -2.413276      9.775466
  H       0.292617     -4.150546      9.460644
  H       1.660820     -3.128637      7.678874
  H       0.398461     -1.920182      7.355787
  H       0.196817     -4.945011      6.929123
  H      -0.062731     -3.702834      5.697126
  H      -1.917818     -6.000698      8.762208
  H      -0.935613     -6.493578      7.399504
  N      -4.296310     -2.916764      5.227298
  N      -4.448447     -2.016145      5.928425
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.495374504941
  N      -3.157273     -3.580408      2.506125
  C      -2.971362     -4.491646      1.367422
  C      -2.403155     -5.808706      1.853973
  N      -3.212164     -6.313730      2.988165
  C      -4.422206     -7.048645      2.548203
  C      -5.515586     -6.815832      3.577845
  N      -5.705554     -5.366525      3.754716
  Mo     -3.927250     -4.480905      4.124471
  N      -2.660134     -5.297899      5.471946
  C      -1.660407     -6.173414      4.853878
  C      -2.387741     -7.119383      3.918858
  H      -1.118410     -6.779231      5.589301
  H      -0.894235     -5.597015      4.299578
  H      -3.056396     -7.746589      4.523488
  H      -1.700182     -7.773450      3.351697
  H      -6.434617     -7.316571      3.239571
  H      -5.240778     -7.303829      4.531910
  H      -4.743855     -6.634458      1.583560
  H      -4.189271     -8.119990      2.409335
  H      -2.279809     -4.093222      0.614107
  H      -3.923939     -4.660048      0.829352
  H      -1.382154     -5.638824      2.223997
  H      -2.358399     -6.562466      1.046571
  C      -1.503762     -0.651385     -3.372838
  C      -2.064006     -0.564373     -1.955050
  C      -2.678078     -1.902444     -1.510007
  N      -3.264543     -1.966336     -0.177390
  C      -4.462855     -1.157250     -0.006889
  C      -5.103246     -1.475510      1.336789
  C      -4.105665     -1.255334      2.467614
  C      -2.838915     -2.124937      2.299261
  C      -1.782713     -1.753764      3.374531
  C      -1.445046     -0.271168      3.610364
  C      -0.202228     -0.353161      4.502150
  C       0.631754     -1.479593      3.864950
  C      -0.399790     -2.438237      3.214261
  C      -2.293938     -1.778777      0.893807
  C      -9.856219      0.647063      4.505156
  C      -9.676202     -0.822543      4.882052
  C      -8.392479     -1.401153      4.291241
  N      -8.236934     -2.836379      4.503449
  C      -8.133610     -3.184537      5.926830
  C      -7.637609     -4.626712      6.114362
  C      -7.927469     -5.463417      4.875387
  C      -7.123746     -4.919339      3.666983
  C      -7.793052     -5.404752      2.342468
  C      -9.235612     -4.870153      2.124394
  C      -9.359580     -4.660907      0.609765
  C      -7.972185     -4.144145      0.215779
  C      -7.015137     -5.005417      1.055655
  C      -7.133109     -3.374227      3.716814
  C      -1.561889    -10.061831     10.100678
  C      -2.136606     -8.742205      9.590262
  C      -2.172405     -8.691036      8.053193
  N      -2.744728     -7.499269      7.441320
  C      -4.193803     -7.331294      7.652915
  C      -4.509026     -6.018083      8.360535
  C      -3.985132     -4.843921      7.531329
  C      -2.550307     -5.064514      6.948656
  C      -1.665735     -3.813646      7.225153
  C      -1.595373     -3.339359      8.714136
  C      -0.099315     -3.184359      9.046698
  C       0.558266     -2.942566      7.683386
  C      -0.190590     -3.921284      6.774342
  C      -1.970214     -6.290445      7.686174
  H      -1.060442      0.302056     -3.694024
  H      -2.292770     -0.913707     -4.094855
  H      -0.722179     -1.424167     -3.443708
  H      -2.828219      0.227911     -1.904873
  H      -1.263684     -0.272133     -1.256272
  H      -3.463251     -2.189021     -2.232290
  H      -1.897387     -2.683938     -1.567988
  H      -4.245206     -0.063754     -0.052016
  H      -5.150712     -1.385839     -0.837198
  H      -5.994565     -0.845917      1.485493
  H      -5.434444     -2.524474      1.337356
  H      -3.798957     -0.195746      2.465223
  H      -4.567962     -1.449100      3.439957
  H      -2.211842     -2.119607      4.320095
  H      -1.193390      0.238233      2.664040
  H      -2.270359      0.280967      4.079806
  H       0.346575      0.596609      4.579907
  H      -0.509524     -0.640417      5.521588
  H       1.294058     -1.058541      3.092848
  H       1.278162     -1.985353      4.596737
  H      -0.407149     -3.428742      3.687917
  H      -0.147464     -2.605110      2.157997
  H      -1.404226     -2.376099      0.645373
  H      -1.943418     -0.725644      0.953199
  H      -9.008942      1.253127      4.860394
  H      -9.919069      0.772150      3.413326
  H     -10.773006      1.065020      4.944184
  H      -9.663596     -0.918862      5.978790
  H     -10.531370     -1.417693      4.521606
  H      -7.519816     -0.838924      4.699610
  H      -8.394777     -1.228349      3.201260
  H      -9.131629     -3.069204      6.377104
  H      -7.454576     -2.481364      6.457187
  H      -6.551995     -4.628663      6.282684
  H      -8.098978     -5.065374      7.011227
  H      -7.662092     -6.518593      5.039957
  H      -9.003120     -5.434210      4.646122
  H      -7.861746     -6.502701      2.386408
  H      -9.996198     -5.558695      2.518769
  H      -9.367139     -3.913210      2.651252
  H      -9.555085     -5.622553      0.105198
  H     -10.175580     -3.974773      0.338625
  H      -7.877819     -3.083602      0.504539
  H      -7.769607     -4.205435     -0.863418
  H      -6.077758     -4.487242      1.299336
  H      -6.733007     -5.908487      0.492485
  H      -6.153186     -3.034229      4.099437
  H      -7.220949     -2.966856      2.700489
  H      -2.165719    -10.916290      9.757338
  H      -1.530312    -10.094899     11.198986
  H      -0.535347    -10.214872      9.732662
  H      -3.157395     -8.601501      9.982590
  H      -1.536026     -7.901735      9.973406
  H      -1.141121     -8.802684      7.670819
  H      -2.735580     -9.565338      7.682034
  H      -4.583633     -8.186174      8.227912
  H      -4.712281     -7.336234      6.674070
  H      -4.066342     -6.024464      9.370275
  H      -5.597571     -5.917288      8.494149
  H      -4.663542     -4.708120      6.680418
  H      -4.029932     -3.913320      8.111895
  H      -2.126125     -3.005262      6.640660
  H      -2.096441     -4.032282      9.404375
  H      -2.112433     -2.373839      8.814693
  H       0.096533     -2.385673      9.776283
  H       0.291004     -4.122596      9.475498
  H       1.646972     -3.098501      7.687534
  H       0.371915     -1.906021      7.355219
  H       0.200992     -4.935712      6.949205
  H      -0.064999     -3.704495      5.706614
  H      -1.913995     -6.011984      8.758715
  H      -0.930329     -6.495239      7.393480
  N      -4.300101     -2.918179      5.228872
  N      -4.454779     -2.017701      5.929655
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499507803260
  N      -3.172228     -3.590315      2.506195
  C      -3.007044     -4.502929      1.365753
  C      -2.434102     -5.820088      1.846091
  N      -3.226276     -6.320157      2.994900
  C      -4.440991     -7.058955      2.574205
  C      -5.529916     -6.812323      3.605995
  N      -5.714183     -5.360723      3.770893
  Mo     -3.931167     -4.482875      4.133038
  N      -2.651952     -5.295951      5.470240
  C      -1.651635     -6.160667      4.838869
  C      -2.385821     -7.117316      3.919013
  H      -1.087472     -6.754651      5.567091
  H      -0.903928     -5.576385      4.267988
  H      -3.042672     -7.743361      4.537614
  H      -1.702700     -7.771307      3.346453
  H      -6.451699     -7.312515      3.274270
  H      -5.254037     -7.293626      4.563087
  H      -4.768119     -6.657510      1.606020
  H      -4.210942     -8.132390      2.447774
  H      -2.329222     -4.104910      0.600123
  H      -3.968576     -4.672865      0.843791
  H      -1.406270     -5.652611      2.197644
  H      -2.405075     -6.576073      1.040137
  C      -1.413693     -0.621499     -3.328792
  C      -2.020247     -0.548298     -1.930699
  C      -2.634083     -1.895571     -1.512320
  N      -3.246599     -1.975244     -0.192325
  C      -4.452222     -1.173526     -0.038462
  C      -5.113502     -1.500876      1.292509
  C      -4.136903     -1.273589      2.440715
  C      -2.861632     -2.134509      2.294920
  C      -1.821463     -1.750127      3.381852
  C      -1.499860     -0.263950      3.614845
  C      -0.267737     -0.330817      4.522483
  C       0.583720     -1.453781      3.902644
  C      -0.431024     -2.423912      3.243484
  C      -2.295340     -1.792651      0.897092
  C      -9.765275      0.722747      4.445226
  C      -9.605999     -0.740985      4.852473
  C      -8.347150     -1.358018      4.248510
  N      -8.211561     -2.790293      4.493020
  C      -8.096065     -3.106189      5.922962
  C      -7.608215     -4.546221      6.141966
  C      -7.918979     -5.414500      4.930236
  C      -7.131439     -4.907661      3.695870
  C      -7.827376     -5.421164      2.395913
  C      -9.263454     -4.870743      2.180210
  C      -9.412858     -4.743904      0.659096
  C      -8.029649     -4.255748      0.216132
  C      -7.060872     -5.072254      1.087547
  C      -7.130339     -3.361637      3.699288
  C      -1.498931    -10.120712     10.018814
  C      -2.085272     -8.796854      9.533037
  C      -2.129638     -8.720991      7.997392
  N      -2.716973     -7.525195      7.408566
  C      -4.167994     -7.380572      7.621567
  C      -4.503853     -6.077366      8.337612
  C      -3.990116     -4.886087      7.526017
  C      -2.549961     -5.082226      6.949313
  C      -1.683865     -3.823402      7.245119
  C      -1.636733     -3.353922      8.736040
  C      -0.149448     -3.118848      9.068080
  C       0.505252     -2.882021      7.702267
  C      -0.203991     -3.904799      6.810253
  C      -1.957159     -6.310964      7.671897
  H      -0.973811      0.339590     -3.631655
  H      -2.174380     -0.891995     -4.077086
  H      -0.619886     -1.383351     -3.376626
  H      -2.793546      0.236028     -1.900616
  H      -1.246861     -0.252697     -1.204452
  H      -3.401726     -2.180870     -2.254036
  H      -1.845749     -2.670862     -1.560703
  H      -4.240880     -0.078344     -0.074248
  H      -5.124157     -1.401648     -0.881840
  H      -6.012037     -0.878510      1.426953
  H      -5.438491     -2.552199      1.285320
  H      -3.839194     -0.211389      2.442326
  H      -4.615695     -1.470018      3.405040
  H      -2.259236     -2.115249      4.323173
  H      -1.240798      0.243531      2.669414
  H      -2.335572      0.283036      4.071541
  H       0.272000      0.623783      4.601767
  H      -0.585293     -0.615740      5.539445
  H       1.253965     -1.032111      3.137919
  H       1.223230     -1.950702      4.646600
  H      -0.435698     -3.411706      3.722933
  H      -0.162621     -2.593595      2.191656
  H      -1.405268     -2.396310      0.664650
  H      -1.940332     -0.741280      0.962219
  H      -8.899311      1.318938      4.768582
  H      -9.848285      0.824296      3.352867
  H     -10.663796      1.169382      4.892600
  H      -9.571312     -0.812267      5.950246
  H     -10.479945     -1.326634      4.524263
  H      -7.455357     -0.802861      4.623074
  H      -8.370563     -1.212600      3.154935
  H      -9.089142     -2.973654      6.379638
  H      -7.408008     -2.396062      6.431310
  H      -6.521001     -4.550520      6.295938
  H      -8.060552     -4.956595      7.056583
  H      -7.654284     -6.466110      5.117860
  H      -8.997822     -5.387309      4.715987
  H      -7.916072     -6.516122      2.472622
  H     -10.028747     -5.519689      2.628647
  H      -9.364865     -3.882189      2.652331
  H      -9.620665     -5.731005      0.211782
  H     -10.230251     -4.069253      0.364322
  H      -7.926557     -3.181147      0.443713
  H      -7.844587     -4.377958     -0.861031
  H      -6.128472     -4.533303      1.303714
  H      -6.770783     -5.996442      0.564365
  H      -6.138142     -3.013755      4.041543
  H      -7.244448     -2.988834      2.671956
  H      -2.100648    -10.973388      9.667163
  H      -1.458640    -10.170420     11.116256
  H      -0.474348    -10.262186      9.640520
  H      -3.104615     -8.669942      9.933966
  H      -1.488092     -7.958588      9.926253
  H      -1.099250     -8.816600      7.608024
  H      -2.686487     -9.594316      7.614474
  H      -4.545417     -8.243462      8.193061
  H      -4.686203     -7.389843      6.642594
  H      -4.066253     -6.086456      9.349682
  H      -5.594408     -5.992877      8.467083
  H      -4.665144     -4.745604      6.673189
  H      -4.049640     -3.965161      8.120995
  H      -2.147477     -3.016928      6.660012
  H      -2.093847     -4.079999      9.422746
  H      -2.208833     -2.420958      8.843686
  H       0.004473     -2.291895      9.776002
  H       0.283003     -4.024801      9.524912
  H       1.598738     -2.998314      7.714882
  H       0.283303     -1.860199      7.350699
  H       0.213344     -4.903351      7.017523
  H      -0.072566     -3.710708      5.738656
  H      -1.905119     -6.047529      8.748429
  H      -0.914796     -6.498527      7.376327
  N      -4.312099     -2.921510      5.232852
  N      -4.473144     -2.018903      5.929894
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499508533119
  N      -3.156683     -3.573971      2.507057
  C      -2.964863     -4.487478      1.370884
  C      -2.394119     -5.801481      1.862099
  N      -3.205705     -6.307050      2.994240
  C      -4.412378     -7.044617      2.549877
  C      -5.511945     -6.812357      3.573069
  N      -5.702091     -5.363622      3.751299
  Mo     -3.925928     -4.475395      4.125666
  N      -2.659486     -5.288611      5.477117
  C      -1.656509     -6.161862      4.860956
  C      -2.381966     -7.110518      3.927637
  H      -1.113319     -6.764517      5.598016
  H      -0.891709     -5.583937      4.306560
  H      -3.051275     -7.734595      4.534559
  H      -1.694502     -7.765937      3.362321
  H      -6.428823     -7.311999      3.227281
  H      -5.244432     -7.303029      4.527898
  H      -4.729140     -6.632012      1.583036
  H      -4.176967     -8.115718      2.413715
  H      -2.271486     -4.089642      0.619053
  H      -3.915132     -4.659043      0.830098
  H      -1.375754     -5.626274      2.236408
  H      -2.343081     -6.556763      1.056508
  C      -1.533901     -0.673733     -3.386902
  C      -2.099047     -0.574596     -1.972710
  C      -2.701316     -1.912562     -1.512365
  N      -3.276564     -1.969110     -0.174145
  C      -4.469162     -1.151724      0.001840
  C      -5.100115     -1.457317      1.352746
  C      -4.090811     -1.241073      2.474122
  C      -2.831716     -2.120394      2.298519
  C      -1.766155     -1.752259      3.366617
  C      -1.413090     -0.271096      3.587099
  C      -0.173289     -0.357044      4.482155
  C       0.648588     -1.504319      3.865582
  C      -0.389893     -2.447609      3.203611
  C      -2.296251     -1.778364      0.888174
  C      -9.837586      0.650783      4.541796
  C      -9.660191     -0.820454      4.912489
  C      -8.385230     -1.402290      4.307255
  N      -8.232531     -2.838741      4.512826
  C      -8.119417     -3.191883      5.934314
  C      -7.629666     -4.636876      6.114044
  C      -7.923934     -5.466278      4.871256
  C      -7.121081     -4.918712      3.664897
  C      -7.787658     -5.403191      2.338766
  C      -9.228545     -4.868557      2.114052
  C      -9.348557     -4.676842      0.596842
  C      -7.962348     -4.156881      0.202935
  C      -7.002953     -5.003385      1.055734
  C      -7.136578     -3.374173      3.713821
  C      -1.583797    -10.070073     10.095590
  C      -2.165851     -8.754624      9.582175
  C      -2.167546     -8.692386      8.044840
  N      -2.738910     -7.502077      7.428907
  C      -4.191823     -7.343165      7.620700
  C      -4.523123     -6.040005      8.340275
  C      -3.996168     -4.851515      7.532754
  C      -2.557702     -5.061852      6.955260
  C      -1.679206     -3.809091      7.240375
  C      -1.615481     -3.337427      8.730099
  C      -0.120940     -3.144796      9.058147
  C       0.531923     -2.908189      7.691379
  C      -0.203198     -3.906998      6.791747
  C      -1.974901     -6.289086      7.688755
  H      -1.106209      0.281882     -3.722075
  H      -2.315621     -0.960093     -4.106899
  H      -0.739573     -1.434183     -3.443217
  H      -2.870675      0.210943     -1.934814
  H      -1.304031     -0.266253     -1.275456
  H      -3.490800     -2.209260     -2.225937
  H      -1.916587     -2.690399     -1.569625
  H      -4.244886     -0.060070     -0.051563
  H      -5.165527     -1.380885     -0.821281
  H      -5.984104     -0.818657      1.505964
  H      -5.441497     -2.502690      1.362344
  H      -3.775157     -0.184187      2.464135
  H      -4.545394     -1.425657      3.451696
  H      -2.193604     -2.107071      4.317372
  H      -1.154208      0.223136      2.634903
  H      -2.232185      0.296320      4.048505
  H       0.387715      0.586176      4.547274
  H      -0.487201     -0.624762      5.504563
  H       1.334549     -1.104006      3.104159
  H       1.271249     -2.017246      4.612955
  H      -0.402747     -3.444813      3.663438
  H      -0.138728     -2.599239      2.144825
  H      -1.408770     -2.376606      0.634013
  H      -1.946000     -0.724908      0.942020
  H      -8.983538      1.251137      4.889227
  H      -9.912204      0.779974      3.451348
  H     -10.747023      1.071885      4.992029
  H      -9.636593     -0.920131      6.008700
  H     -10.521667     -1.410370      4.559187
  H      -7.506042     -0.845684      4.708856
  H      -8.397045     -1.225374      3.217970
  H      -9.113341     -3.072730      6.392557
  H      -7.433020     -2.493728      6.461839
  H      -6.543947     -4.644463      6.282067
  H      -8.092448     -5.078025      7.008715
  H      -7.661346     -6.522989      5.030587
  H      -8.999771     -5.432026      4.642775
  H      -7.858812     -6.501448      2.381153
  H      -9.991215     -5.550067      2.516818
  H      -9.359611     -3.903877      2.627490
  H      -9.536430     -5.645470      0.102759
  H     -10.167041     -3.997860      0.314795
  H      -7.874946     -3.093060      0.481483
  H      -7.755476     -4.228193     -0.874770
  H      -6.075253     -4.471326      1.306237
  H      -6.701973     -5.905939      0.501669
  H      -6.152598     -3.027648      4.080152
  H      -7.241688     -2.971055      2.697094
  H      -2.166067    -10.930228      9.729732
  H      -1.579479    -10.112234     11.194086
  H      -0.546059    -10.204765      9.752329
  H      -3.197697     -8.632434      9.951294
  H      -1.586914     -7.908451      9.985716
  H      -1.126634     -8.790017      7.685129
  H      -2.713145     -9.570048      7.655181
  H      -4.585882     -8.205881      8.180563
  H      -4.696374     -7.340599      6.634407
  H      -4.091191     -6.056046      9.354709
  H      -5.613954     -5.947215      8.463831
  H      -4.668994     -4.704941      6.679732
  H      -4.046799     -3.930922      8.128824
  H      -2.140166     -2.999670      6.657354
  H      -2.092939     -4.047942      9.419219
  H      -2.159415     -2.387075      8.836983
  H       0.057831     -2.330569      9.775784
  H       0.290458     -4.067866      9.500893
  H       1.623144     -3.048674      7.697726
  H       0.330831     -1.877710      7.351996
  H       0.200726     -4.914865      6.980335
  H      -0.079344     -3.701051      5.721337
  H      -1.929945     -6.018305      8.763684
  H      -0.931279     -6.483821      7.401880
  N      -4.303085     -2.914329      5.229447
  N      -4.455290     -2.009099      5.925036
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499486686572
  N      -3.160280     -3.581166      2.509750
  C      -2.984017     -4.489873      1.367398
  C      -2.415504     -5.809837      1.846863
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  C      -4.429453     -7.052388      2.553890
  C      -5.517053     -6.818258      3.589425
  N      -5.709071     -5.368495      3.759396
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  N      -2.655992     -5.300862      5.467538
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  C      -2.387065     -7.120638      3.911450
  H      -1.113541     -6.781797      5.578798
  H      -0.893470     -5.597481      4.290644
  H      -3.051241     -7.751614      4.516873
  H      -1.699879     -7.771290      3.339979
  H      -6.436444     -7.323508      3.259848
  H      -5.234162     -7.299855      4.544192
  H      -4.757475     -6.640244      1.590543
  H      -4.196354     -8.123744      2.415622
  H      -2.296845     -4.090885      0.610471
  H      -3.940926     -4.654521      0.835678
  H      -1.391160     -5.643543      2.209783
  H      -2.378702     -6.562146      1.037489
  C      -1.487397     -0.644926     -3.364758
  C      -2.046072     -0.560088     -1.944165
  C      -2.672711     -1.893697     -1.504794
  N      -3.261711     -1.960198     -0.173207
  C      -4.459634     -1.151522     -0.002049
  C      -5.103727     -1.477285      1.338438
  C      -4.109356     -1.256458      2.471586
  C      -2.841624     -2.125149      2.304765
  C      -1.788655     -1.753919      3.382721
  C      -1.460090     -0.270360      3.628841
  C      -0.214257     -0.350541      4.516589
  C       0.625978     -1.463379      3.864669
  C      -0.401923     -2.430961      3.220477
  C      -2.292959     -1.778949      0.900575
  C      -9.864777      0.652508      4.440853
  C      -9.684192     -0.812803      4.835912
  C      -8.396061     -1.395547      4.257511
  N      -8.241586     -2.829040      4.482919
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  C      -7.931586     -5.454410      4.881610
  C      -7.127070     -4.920253      3.668567
  C      -7.798015     -5.411770      2.346804
  C      -9.249180     -4.895084      2.139615
  C      -9.381666     -4.661950      0.628993
  C      -8.000318     -4.128963      0.236205
  C      -7.033425     -4.998220      1.056472
  C      -7.133042     -3.374559      3.708325
  C      -1.533955    -10.058375     10.104712
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  C      -2.160751     -8.694058      8.057244
  N      -2.737713     -7.503520      7.447536
  C      -4.184519     -7.334288      7.672603
  C      -4.493812     -6.016402      8.374359
  C      -3.977851     -4.850770      7.530195
  C      -2.543468     -5.070449      6.944637
  C      -1.658739     -3.820106      7.221466
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  C      -0.089994     -3.223295      9.050973
  C       0.572684     -2.969376      7.691948
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  C      -1.959823     -6.295217      7.681107
  H      -1.031940      0.304311     -3.680555
  H      -2.280773     -0.892039     -4.088390
  H      -0.715324     -1.426655     -3.441649
  H      -2.803014      0.238749     -1.889305
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  H      -4.241025     -0.058203     -0.041112
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  H      -5.428973     -2.528406      1.333929
  H      -3.804007     -0.196481      2.470836
  H      -4.572768     -1.451958      3.443226
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  H      -2.288340      0.272049      4.104779
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  H      -0.516438     -0.650323      5.533906
  H       1.272324     -1.028663      3.086193
  H       1.288143     -1.965021      4.584950
  H      -0.404557     -3.418599      3.699698
  H      -0.150775     -2.603894      2.164972
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  H      -9.017287      1.265161      4.789983
  H      -9.926697      0.763827      3.345831
  H     -10.783393      1.074614      4.874948
  H      -9.676742     -0.896446      5.934775
  H     -10.537089     -1.414832      4.478226
  H      -7.526064     -0.828984      4.667131
  H      -8.391103     -1.231566      3.165718
  H      -9.148647     -3.050110      6.352245
  H      -7.474483     -2.454783      6.438228
  H      -6.561436     -4.598771      6.282164
  H      -8.107299     -5.035290      7.013198
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  H      -9.006963     -5.430918      4.651306
  H      -7.851008     -6.510373      2.388599
  H      -9.997945     -5.602329      2.523606
  H      -9.394337     -3.950156      2.684938
  H      -9.572111     -5.616515      0.109381
  H     -10.204130     -3.977676      0.372928
  H      -7.912477     -3.073046      0.542924
  H      -7.802841     -4.170117     -0.844890
  H      -6.093599     -4.482224      1.295273
  H      -6.757628     -5.894862      0.480142
  H      -6.154832     -3.034101      4.095389
  H      -7.212664     -2.973402      2.689123
  H      -2.140769    -10.913320      9.769418
  H      -1.493919    -10.087850     11.202458
  H      -0.510906    -10.213425      9.729646
  H      -3.128142     -8.596350      9.994260
  H      -1.506454     -7.898996      9.968162
  H      -1.133423     -8.807604      7.665750
  H      -2.727817     -9.568878      7.694110
  H      -4.568851     -8.186492      8.255542
  H      -4.712029     -7.343945      6.698600
  H      -4.044057     -6.016355      9.380546
  H      -5.580885     -5.913715      8.514300
  H      -4.659408     -4.732201      6.678597
  H      -4.027380     -3.911190      8.094909
  H      -2.119932     -3.010220      6.639644
  H      -2.102960     -4.039126      9.398481
  H      -2.087113     -2.378955      8.815457
  H       0.115321     -2.439587      9.793786
  H       0.286679     -4.173490      9.464883
  H       1.659987     -3.135513      7.695563
  H       0.396418     -1.926999      7.377589
  H       0.202503     -4.948319      6.927232
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  H      -1.892916     -6.012739      8.752241
  H      -0.922724     -6.503102      7.380905
  N      -4.299057     -2.921562      5.236908
  N      -4.452126     -2.021764      5.938632
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499550314596
  N      -3.159458     -3.580202      2.506751
  C      -2.977978     -4.491768      1.367627
  C      -2.408311     -5.808686      1.852650
  N      -3.213826     -6.313015      2.989771
  C      -4.424504     -7.049400      2.553628
  C      -5.516899     -6.814404      3.583984
  N      -5.706677     -5.364824      3.757428
  Mo     -3.927957     -4.479510      4.126273
  N      -2.656578     -5.294549      5.470971
  C      -1.656982     -6.168387      4.850488
  C      -2.385784     -7.116887      3.918896
  H      -1.110632     -6.771785      5.584743
  H      -0.894065     -5.590622      4.293020
  H      -3.051778     -7.743767      4.526859
  H      -1.699329     -7.770977      3.350290
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  H      -5.241122     -7.300198      4.538950
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  H      -1.386047     -5.638675      2.219080
  H      -2.366448     -6.562858      1.045586
  C      -1.495712     -0.652521     -3.370758
  C      -2.062149     -0.564333     -1.955366
  C      -2.675699     -1.902592     -1.510684
  N      -3.263590     -1.966772     -0.178558
  C      -4.460698     -1.155647     -0.009100
  C      -5.103351     -1.473577      1.333646
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  C      -2.840439     -2.125026      2.299023
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  C      -1.448498     -0.268999      3.608509
  C      -0.206730     -0.348738      4.501852
  C       0.628344     -1.476810      3.868843
  C      -0.401816     -2.436291      3.217118
  C      -2.293537     -1.781310      0.893647
  C      -9.841479      0.660084      4.492892
  C      -9.665549     -0.808791      4.874117
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  C      -7.124693     -4.917307      3.671688
  C      -7.797216     -5.409401      2.351113
  C      -9.241083     -4.878592      2.133978
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  C      -7.984341     -4.160721      0.218119
  C      -7.022615     -5.013863      1.061085
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  C      -1.552284    -10.071559     10.087668
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  C      -2.163736     -8.696753      8.042858
  N      -2.738923     -7.504769      7.433991
  C      -4.188508     -7.341329      7.645114
  C      -4.508221     -6.030459      8.355511
  C      -3.987198     -4.853400      7.529134
  C      -2.550342     -5.067619      6.948720
  C      -1.670260     -3.815221      7.231882
  C      -1.606364     -3.345239      8.722414
  C      -0.111825     -3.177652      9.057599
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  C      -1.967656     -6.294626      7.682377
  H      -1.054844      0.301808     -3.692522
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  H      -2.827992      0.226650     -1.909709
  H      -1.265239     -0.269555     -1.253718
  H      -3.459920     -2.189688     -2.233690
  H      -1.894576     -2.683629     -1.567436
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  H      -5.994193     -0.843201      1.481285
  H      -5.435572     -2.522164      1.333940
  H      -3.798889     -0.194814      2.462690
  H      -4.569818     -1.446446      3.437867
  H      -2.215211     -2.116866      4.320569
  H      -1.196051      0.238653      2.661533
  H      -2.274493      0.283812      4.075927
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  H      -0.515397     -0.633285      5.521490
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  H      -0.408888     -3.426853      3.690819
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  H      -9.905263      0.782156      3.400870
  H     -10.756352      1.082358      4.931572
  H      -9.651236     -0.901807      5.971049
  H     -10.523320     -1.402083      4.517128
  H      -7.509622     -0.832283      4.687217
  H      -8.388840     -1.224946      3.192353
  H      -9.124130     -3.052134      6.376963
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  H      -6.545435     -4.612601      6.284562
  H      -8.090562     -5.045329      7.019176
  H      -7.659513     -6.508973      5.054445
  H      -9.001458     -5.425884      4.658935
  H      -7.864349     -6.507307      2.399423
  H      -9.999346     -5.565882      2.534929
  H      -9.373034     -3.918459      2.655111
  H      -9.563079     -5.644214      0.120329
  H     -10.187810     -3.996672      0.345081
  H      -7.892449     -3.098241      0.500526
  H      -7.784182     -4.227919     -0.861122
  H      -6.087665     -4.489693      1.301372
  H      -6.736359     -5.918416      0.502569
  H      -6.150428     -3.028238      4.083892
  H      -7.229193     -2.972571      2.693206
  H      -2.152111    -10.927226      9.740023
  H      -1.523396    -10.107912     11.186034
  H      -0.524119    -10.219672      9.721769
  H      -3.153321     -8.617004      9.970296
  H      -1.534509     -7.910749      9.967086
  H      -1.131265     -8.803714      7.662147
  H      -2.723399     -9.571804      7.667877
  H      -4.576426     -8.198555      8.217801
  H      -4.706323     -7.345896      6.665916
  H      -4.066512     -6.037994      9.365597
  H      -5.597191     -5.932835      8.488172
  H      -4.664015     -4.720764      6.676436
  H      -4.037848     -3.923113      8.109515
  H      -2.131045     -3.006231      6.648467
  H      -2.101415     -4.045922      9.409159
  H      -2.133033     -2.385249      8.826118
  H       0.076081     -2.376360      9.786522
  H       0.285159     -4.112058      9.488619
  H       1.636990     -3.081826      7.702390
  H       0.355450     -1.897237      7.366169
  H       0.203613     -4.928050      6.961446
  H      -0.066909     -3.699409      5.717116
  H      -1.911778     -6.019406      8.755742
  H      -0.927348     -6.495826      7.388767
  N      -4.301463     -2.917430      5.231105
  N      -4.457438     -2.015568      5.929910
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499556574820
  N      -3.164494     -3.581933      2.506887
  C      -2.987832     -4.494167      1.367483
  C      -2.416029     -5.810571      1.851246
  N      -3.216610     -6.313857      2.992449
  C      -4.427688     -7.052613      2.561615
  C      -5.519562     -6.814074      3.591860
  N      -5.708848     -5.363919      3.761514
  Mo     -3.929525     -4.479648      4.128568
  N      -2.653959     -5.291939      5.470900
  C      -1.653453     -6.161979      4.847146
  C      -2.383457     -7.114251      3.920080
  H      -1.100518     -6.761286      5.579730
  H      -0.896201     -5.581479      4.285020
  H      -3.045614     -7.740914      4.532314
  H      -1.697873     -7.767913      3.350210
  H      -6.438884     -7.316439      3.256844
  H      -5.243817     -7.297582      4.547891
  H      -4.752325     -6.645132      1.595159
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  H      -3.944677     -4.663802      0.837430
  H      -1.392135     -5.640238      2.212766
  H      -2.377738     -6.565581      1.044715
  C      -1.473208     -0.648396     -3.360494
  C      -2.052790     -0.561999     -1.950457
  C      -2.667219     -1.901737     -1.511317
  N      -3.260685     -1.969079     -0.181680
  C      -4.459056     -1.158813     -0.015620
  C      -5.106073     -1.477616      1.324760
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  C      -1.458128     -0.268755      3.608920
  C      -0.219779     -0.346510      4.507038
  C       0.617854     -1.475785      3.879738
  C      -0.409295     -2.435283      3.223366
  C      -2.294404     -1.784625      0.894279
  C      -9.817802      0.678307      4.482128
  C      -9.645841     -0.788652      4.872784
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  N      -8.226683     -2.818024      4.498921
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  N      -2.730160     -7.510243      7.423289
  C      -4.180848     -7.353626      7.631467
  C      -4.507876     -6.047046      8.346406
  C      -3.988559     -4.863369      7.528276
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  C      -1.675076     -3.816009      7.237765
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  H      -1.032918      0.307339     -3.678683
  H      -2.250250     -0.918347     -4.092413
  H      -0.685119     -1.415314     -3.418609
  H      -2.820758      0.227112     -1.911493
  H      -1.263235     -0.265737     -1.241356
  H      -3.447881     -2.187969     -2.238349
  H      -1.885196     -2.681824     -1.566094
  H      -4.239982     -0.065560     -0.058131
  H      -5.143117     -1.385458     -0.849641
  H      -5.997873     -0.847797      1.469395
  H      -5.438177     -2.526449      1.323992
  H      -3.806390     -0.197313      2.457283
  H      -4.579617     -1.448725      3.430929
  H      -2.225608     -2.116066      4.321462
  H      -1.202241      0.237139      2.661925
  H      -2.285819      0.284672      4.072367
  H       0.328358      0.603695      4.583270
  H      -0.532379     -0.629092      5.526057
  H       1.287585     -1.058270      3.112421
  H       1.257367     -1.980093      4.618470
  H      -0.416913     -3.426391      3.695819
  H      -0.151658     -2.599676      2.168056
  H      -1.406387     -2.386528      0.650458
  H      -1.939819     -0.732972      0.954157
  H      -8.960678      1.280659      4.820433
  H      -9.893049      0.792394      3.389566
  H     -10.725507      1.109068      4.927824
  H      -9.621162     -0.873444      5.970513
  H     -10.510277     -1.380386      4.528592
  H      -7.491675     -0.824944      4.666062
  H      -8.386979     -1.222351      3.181744
  H      -9.111879     -3.029346      6.379313
  H      -7.432537     -2.446568      6.445193
  H      -6.538056     -4.596916      6.287281
  H      -8.081804     -5.021147      7.029647
  H      -7.659589     -6.497773      5.071903
  H      -9.001156     -5.414446      4.675046
  H      -7.878338     -6.510972      2.418595
  H     -10.007741     -5.554910      2.562844
  H      -9.371509     -3.909170      2.653475
  H      -9.578583     -5.673278      0.146489
  H     -10.201944     -4.022153      0.349432
  H      -7.905741     -3.122232      0.482556
  H      -7.802968     -4.272127     -0.862498
  H      -6.101312     -4.497641      1.302949
  H      -6.742493     -5.938470      0.520179
  H      -6.147672     -3.023044      4.065611
  H      -7.239277     -2.980109      2.684613
  H      -2.135158    -10.942644      9.711942
  H      -1.514885    -10.128777     11.164322
  H      -0.510523    -10.227909      9.702971
  H      -3.147210     -8.638408      9.952151
  H      -1.531768     -7.924916      9.957452
  H      -1.117861     -8.803800      7.649146
  H      -2.706729     -9.578299      7.645952
  H      -4.566680     -8.214273      8.200347
  H      -4.696295     -7.357337      6.650962
  H      -4.069106     -6.057329      9.357832
  H      -5.597684     -5.954478      8.476428
  H      -4.663993     -4.726681      6.675242
  H      -4.042743     -3.937373      8.115320
  H      -2.136431     -3.007627      6.653761
  H      -2.099510     -4.056721      9.414834
  H      -2.160528     -2.395754      8.834038
  H       0.050946     -2.344404      9.784838
  H       0.284517     -4.079712      9.503354
  H       1.624073     -3.051007      7.709205
  H       0.330886     -1.882005      7.362769
  H       0.207396     -4.917691      6.982117
  H      -0.069106     -3.701355      5.726008
  H      -1.910920     -6.027999      8.753458
  H      -0.922403     -6.493724      7.385355
  N      -4.306568     -2.917851      5.232043
  N      -4.463391     -2.015381      5.930108
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499560552170
  N      -3.167533     -3.583933      2.506813
  C      -2.997285     -4.496106      1.366451
  C      -2.424564     -5.813093      1.847727
  N      -3.220402     -6.315248      2.992934
  C      -4.432882     -7.055010      2.567574
  C      -5.522825     -6.813064      3.599205
  N      -5.711184     -5.362315      3.764926
  Mo     -3.930645     -4.479885      4.130080
  N      -2.651420     -5.291198      5.468999
  C      -1.651157     -6.158861      4.841834
  C      -2.382927     -7.113659      3.918469
  H      -1.092749     -6.755470      5.572478
  H      -0.898325     -5.576558      4.275683
  H      -3.041778     -7.740492      4.534101
  H      -1.698385     -7.767042      3.346941
  H      -6.442910     -7.315991      3.267078
  H      -5.245586     -7.293956      4.556122
  H      -4.759754     -6.650583      1.600544
  H      -4.200522     -8.127552      2.437952
  H      -2.316283     -4.097999      0.603683
  H      -3.956922     -4.665467      0.841136
  H      -1.398551     -5.644062      2.203898
  H      -2.391219     -6.568377      1.041241
  C      -1.449433     -0.640324     -3.350108
  C      -2.038116     -0.557414     -1.943767
  C      -2.654400     -1.898611     -1.511453
  N      -3.254467     -1.969524     -0.184981
  C      -4.454171     -1.160556     -0.022851
  C      -5.106940     -1.482275      1.313993
  C      -4.119479     -1.260407      2.453614
  C      -2.850316     -2.128916      2.297505
  C      -1.802270     -1.751485      3.379150
  C      -1.471419     -0.266955      3.612199
  C      -0.235153     -0.341377      4.513493
  C       0.607170     -1.468010      3.887809
  C      -0.415994     -2.431587      3.231240
  C      -2.293031     -1.787621      0.895693
  C      -9.799706      0.695437      4.462146
  C      -9.632041     -0.769894      4.860658
  C      -8.364478     -1.373447      4.260489
  N      -8.221024     -2.806563      4.494883
  C      -8.107244     -3.131975      5.922924
  C      -7.615876     -4.572414      6.131695
  C      -7.921235     -5.431309      4.911863
  C      -7.129247     -4.912957      3.685057
  C      -7.815057     -5.419585      2.376995
  C      -9.257435     -4.884179      2.163945
  C      -9.400379     -4.722307      0.645408
  C      -8.019072     -4.214004      0.219941
  C      -7.048524     -5.044638      1.075818
  C      -7.134486     -3.367043      3.700339
  C      -1.523376    -10.098272     10.048406
  C      -2.109170     -8.778419      9.551362
  C      -2.141254     -8.709816      8.014929
  N      -2.723468     -7.516359      7.415957
  C      -4.174299     -7.364795      7.626151
  C      -4.505136     -6.059884      8.342204
  C      -3.989239     -4.873697      7.525651
  C      -2.549590     -5.074958      6.948154
  C      -1.679079     -3.818646      7.241573
  C      -1.627171     -3.351915      8.733448
  C      -0.136736     -3.146907      9.069690
  C       0.521855     -2.902783      7.706866
  C      -0.199745     -3.906551      6.802931
  C      -1.960075     -6.303222      7.673977
  H      -1.008124      0.316568     -3.663460
  H      -2.221411     -0.909628     -4.087591
  H      -0.660183     -1.406337     -3.404650
  H      -2.806822      0.231104     -1.907936
  H      -1.253427     -0.262277     -1.228936
  H      -3.431164     -2.183215     -2.243317
  H      -1.871682     -2.678242     -1.564176
  H      -4.235992     -0.067010     -0.062259
  H      -5.134108     -1.386147     -0.860448
  H      -6.000488     -0.854162      1.455196
  H      -5.437499     -2.531708      1.310648
  H      -3.814527     -0.200293      2.452297
  H      -4.590018     -1.453036      3.422607
  H      -2.236682     -2.115814      4.322621
  H      -1.214411      0.239789      2.665920
  H      -2.301842      0.284250      4.073527
  H       0.310034      0.610422      4.591421
  H      -0.549508     -0.625294      5.531640
  H       1.275888     -1.048383      3.120678
  H       1.247920     -1.969626      4.627362
  H      -0.422853     -3.421195      3.706885
  H      -0.154868     -2.598824      2.177233
  H      -1.405593     -2.391951      0.655862
  H      -1.936081     -0.736935      0.957178
  H      -8.939543      1.296436      4.794665
  H      -9.877421      0.803607      3.369289
  H     -10.704559      1.132156      4.907720
  H      -9.603916     -0.848481      5.958629
  H     -10.499815     -1.360180      4.522831
  H      -7.478938     -0.815046      4.645803
  H      -8.381335     -1.219215      3.167798
  H      -9.101489     -3.005069      6.378743
  H      -7.421608     -2.423275      6.436871
  H      -6.528946     -4.574743      6.289169
  H      -8.069838     -4.992022      7.041352
  H      -7.656409     -6.484087      5.092700
  H      -8.999385     -5.403118      4.694077
  H      -7.888945     -6.516397      2.440076
  H     -10.015952     -5.555026      2.591354
  H      -9.376380     -3.909407      2.660645
  H      -9.598346     -5.699957      0.173620
  H     -10.221527     -4.047029      0.362666
  H      -7.925124     -3.144643      0.474264
  H      -7.828671     -4.308713     -0.859021
  H      -6.117147     -4.508265      1.302479
  H      -6.756667     -5.957977      0.534880
  H      -6.144580     -3.017239      4.047870
  H      -7.247375     -2.986988      2.675583
  H      -2.118005    -10.954324      9.693430
  H      -1.494976    -10.143685     11.146272
  H      -0.494380    -10.237508      9.682082
  H      -3.132390     -8.652368      9.942246
  H      -1.518042     -7.936512      9.945719
  H      -1.108006     -8.807281      7.634139
  H      -2.695242     -9.584949      7.632111
  H      -4.556704     -8.227032      8.195132
  H      -4.690852     -7.369839      6.646178
  H      -4.066482     -6.069862      9.353671
  H      -5.595184     -5.970741      8.472166
  H      -4.664177     -4.738711      6.671821
  H      -4.047689     -3.948277      8.113263
  H      -2.141385     -3.010458      6.657929
  H      -2.102303     -4.068804      9.417578
  H      -2.179794     -2.407089      8.840792
  H       0.031117     -2.332846      9.789399
  H       0.279920     -4.066699      9.513328
  H       1.613927     -3.033541      7.718565
  H       0.313520     -1.874060      7.367457
  H       0.209660     -4.911375      6.993886
  H      -0.070144     -3.699789      5.733567
  H      -1.906638     -6.035727      8.749473
  H      -0.918302     -6.495228      7.379160
  N      -4.309368     -2.918557      5.233375
  N      -4.468302     -2.016175      5.931004
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499553460280
  N      -3.180734     -3.589710      2.507809
  C      -3.036243     -4.501390      1.363692
  C      -2.458921     -5.820380      1.834316
  N      -3.234825     -6.318708      2.995479
  C      -4.452098     -7.063724      2.592619
  C      -5.533655     -6.809206      3.630523
  N      -5.720317     -5.356313      3.779081
  Mo     -3.936126     -4.479294      4.136864
  N      -2.640219     -5.285257      5.461274
  C      -1.641105     -6.143277      4.820409
  C      -2.379165     -7.108559      3.911877
  H      -1.060931     -6.728846      5.543078
  H      -0.906061     -5.553698      4.238678
  H      -3.023750     -7.736909      4.540936
  H      -1.698450     -7.759944      3.333264
  H      -6.456122     -7.316235      3.311491
  H      -5.248536     -7.278055      4.591055
  H      -4.789159     -6.671670      1.623838
  H      -4.221595     -8.137883      2.474096
  H      -2.371564     -4.103004      0.587060
  H      -4.006920     -4.670017      0.858161
  H      -1.424828     -5.655898      2.168671
  H      -2.445135     -6.576495      1.028145
  C      -1.362223     -0.611481     -3.309555
  C      -1.983510     -0.540381     -1.916697
  C      -2.608587     -1.885532     -1.509395
  N      -3.232284     -1.969047     -0.194638
  C      -4.435926     -1.163714     -0.046466
  C      -5.110017     -1.496000      1.277132
  C      -4.141943     -1.270913      2.432622
  C      -2.867250     -2.134480      2.296838
  C      -1.835213     -1.748140      3.390736
  C      -1.520852     -0.260501      3.627482
  C      -0.291446     -0.323282      4.538903
  C       0.567453     -1.439005      3.916916
  C      -0.441682     -2.418220      3.261994
  C      -2.288275     -1.798021      0.902905
  C      -9.732917      0.758577      4.372022
  C      -9.580302     -0.698913      4.804077
  C      -8.329090     -1.334387      4.203069
  N      -8.198690     -2.762234      4.474734
  C      -8.070143     -3.049816      5.909662
  C      -7.581061     -4.484988      6.153691
  C      -7.909951     -5.380543      4.966725
  C      -7.137798     -4.903686      3.710906
  C      -7.849354     -5.445090      2.430592
  C      -9.295301     -4.915287      2.231098
  C      -9.470457     -4.808768      0.711236
  C      -8.100460     -4.310159      0.239651
  C      -7.107473     -5.103338      1.106129
  C      -7.136469     -3.357500      3.672660
  C      -1.459395    -10.143015      9.978148
  C      -2.056008     -8.820869      9.500775
  C      -2.101657     -8.734766      7.965698
  N      -2.698017     -7.538714      7.386392
  C      -4.148918     -7.405103      7.605602
  C      -4.492322     -6.106789      8.327289
  C      -3.990127     -4.912222      7.515455
  C      -2.545666     -5.091051      6.943078
  C      -1.692275     -3.828724      7.257358
  C      -1.661331     -3.376023      8.753954
  C      -0.179041     -3.126995      9.098879
  C       0.483806     -2.871342      7.739789
  C      -0.208190     -3.893161      6.833421
  C      -1.944352     -6.321924      7.654387
  H      -0.915478      0.348561     -3.605166
  H      -2.116292     -0.876358     -4.067041
  H      -0.570467     -1.375805     -3.351432
  H      -2.753405      0.247363     -1.892049
  H      -1.216001     -0.250872     -1.181367
  H      -3.371702     -2.162194     -2.258280
  H      -1.825269     -2.664936     -1.555286
  H      -4.219951     -0.069433     -0.074031
  H      -5.100779     -1.384228     -0.897156
  H      -6.009148     -0.873265      1.405848
  H      -5.435819     -2.547296      1.264431
  H      -3.842830     -0.209144      2.435710
  H      -4.627033     -1.465657      3.394548
  H      -2.278246     -2.115639      4.328597
  H      -1.260857      0.250485      2.684236
  H      -2.360785      0.281853      4.082344
  H       0.242546      0.634413      4.623498
  H      -0.610954     -0.613291      5.553753
  H       1.229637     -1.010519      3.148767
  H       1.215256     -1.930273      4.657394
  H      -0.445846     -3.401391      3.750964
  H      -0.168679     -2.597770      2.213102
  H      -1.404226     -2.412738      0.677508
  H      -1.920986     -0.751591      0.970288
  H      -8.861903      1.355894      4.681598
  H      -9.819818      0.841556      3.277826
  H     -10.627541      1.217959      4.815404
  H      -9.539392     -0.751382      5.902950
  H     -10.460007     -1.284984      4.491398
  H      -7.431369     -0.777149      4.560331
  H      -8.359626     -1.209902      3.107065
  H      -9.059600     -2.907744      6.371776
  H      -7.377758     -2.330009      6.397900
  H      -6.491978     -4.485245      6.292139
  H      -8.020561     -4.873942      7.083980
  H      -7.644037     -6.428246      5.174388
  H      -8.991921     -5.355898      4.768248
  H      -7.923422     -6.539787      2.523079
  H     -10.044788     -5.568498      2.699661
  H      -9.401853     -3.922327      2.693904
  H      -9.672703     -5.803830      0.279427
  H     -10.300562     -4.147686      0.421199
  H      -8.007131     -3.231684      0.452161
  H      -7.931510     -4.444277     -0.838670
  H      -6.180424     -4.547615      1.301930
  H      -6.811379     -6.029636      0.590543
  H      -6.133598     -2.995535      3.969328
  H      -7.283969     -3.018500      2.637536
  H      -2.053644    -10.998062      9.620310
  H      -1.419865    -10.199901     11.075083
  H      -0.433557    -10.273738      9.600241
  H      -3.076301     -8.704668      9.902208
  H      -1.465881     -7.980163      9.899075
  H      -1.071148     -8.820175      7.574893
  H      -2.652521     -9.609289      7.577269
  H      -4.518603     -8.273601      8.173933
  H      -4.670459     -7.413409      6.628113
  H      -4.052641     -6.116296      9.338225
  H      -5.582979     -6.029684      8.458401
  H      -4.662989     -4.786286      6.658203
  H      -4.065807     -3.987845      8.102743
  H      -2.157972     -3.020146      6.676509
  H      -2.114410     -4.116450      9.427914
  H      -2.245707     -2.451698      8.869530
  H      -0.039525     -2.304876      9.815319
  H       0.260250     -4.031884      9.550949
  H       1.578387     -2.977069      7.760154
  H       0.254582     -1.848751      7.395500
  H       0.218346     -4.889130      7.034002
  H      -0.072247     -3.689126      5.764227
  H      -1.888119     -6.065677      8.732633
  H      -0.902189     -6.501677      7.353407
  N      -4.322289     -2.920037      5.240204
  N      -4.491057     -2.018298      5.935974
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499572109316
  N      -3.169088     -3.584987      2.508565
  C      -3.008715     -4.495896      1.365774
  C      -2.435853     -5.814943      1.841793
  N      -3.225644     -6.316387      2.991791
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  H      -1.083766     -6.750433      5.560764
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  H      -3.037619     -7.741071      4.533170
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  H      -1.406765     -5.649096      2.190762
  H      -2.410107     -6.569564      1.034488
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  C      -0.420508     -2.426902      3.242166
  C      -2.289133     -1.789756      0.900417
  C      -9.783697      0.716331      4.418543
  C      -9.620393     -0.746187      4.829117
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  C      -7.827753     -5.429656      2.394402
  C      -9.273662     -4.900913      2.189184
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  H      -0.982538      0.328526     -3.646197
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  H      -0.425843     -3.413116      3.724869
  H      -0.157300     -2.601430      2.189888
  H      -1.403904     -2.398598      0.664291
  H      -1.927184     -0.741094      0.963624
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  H     -10.688565      1.158731      4.858442
  H      -9.593088     -0.815965      5.927504
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  H      -1.094109     -8.812613      7.616770
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  H      -4.055900     -3.961301      8.103012
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  H       0.210863     -4.906397      6.999855
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  H      -1.896588     -6.045581      8.742325
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  N      -4.312803     -2.920141      5.237670
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139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499581614658
  N      -3.172008     -3.584647      2.510276
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  Mo     -3.933961     -4.479220      4.134322
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  C      -2.381725     -7.111188      3.914516
  H      -1.078231     -6.743921      5.558048
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  H      -2.416339     -6.569197      1.034575
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  H      -0.978193      0.330622     -3.640608
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  H      -9.081447     -2.953010      6.369485
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  H     -10.264763     -4.103040      0.390260
  H      -7.971660     -3.189287      0.460959
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  H      -6.784975     -5.993478      0.558990
  H      -6.138228     -3.002855      4.000053
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  H      -2.077920    -10.975882      9.660885
  H      -1.454569    -10.169009     11.115717
  H      -0.458034    -10.250473      9.647924
  H      -3.103764     -8.680831      9.924192
  H      -1.493227     -7.956128      9.925764
  H      -1.086193     -8.813338      7.608410
  H      -2.669417     -9.599350      7.607854
  H      -4.535388     -8.253780      8.186541
  H      -4.679916     -7.394080      6.639941
  H      -4.056783     -6.095588      9.348310
  H      -5.587548     -6.003952      8.469561
  H      -4.664828     -4.769327      6.665870
  H      -4.059077     -3.970262      8.106715
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  H      -2.112889     -4.094750      9.423263
  H      -2.211640     -2.430420      8.857640
  H      -0.003566     -2.329030      9.808460
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  N      -4.317098     -2.920346      5.239908
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139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499560072176
  N      -3.181764     -3.583827      2.519050
  C      -3.042846     -4.493420      1.372040
  C      -2.465082     -5.814001      1.836524
  N      -3.237301     -6.314981      2.998904
  C      -4.454160     -7.062070      2.598421
  C      -5.535889     -6.805331      3.635892
  N      -5.723519     -5.351835      3.778049
  Mo     -3.940541     -4.477298      4.144193
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  C      -2.377173     -7.103325      3.911966
  H      -1.052062     -6.718130      5.537734
  H      -0.908874     -5.542365      4.233383
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  H      -2.454896     -6.567768      1.028229
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  C      -0.437038     -2.424765      3.271057
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  H      -5.439823     -2.535434      1.300412
  H      -3.828907     -0.199500      2.449768
  H      -4.610315     -1.447527      3.420648
  H      -2.269972     -2.113953      4.342155
  H      -1.245771      0.245780      2.692291
  H      -2.340639      0.284772      4.093755
  H       0.265685      0.626550      4.624788
  H      -0.590291     -0.614788      5.560773
  H       1.240890     -1.025629      3.151411
  H       1.225802     -1.942918      4.661019
  H      -0.443354     -3.407217      3.761208
  H      -0.169003     -2.606503      2.221328
  H      -1.407251     -2.410117      0.686182
  H      -1.920144     -0.747021      0.980515
  H      -8.847392      1.381863      4.610454
  H      -9.808601      0.851096      3.214538
  H     -10.612895      1.245181      4.749837
  H      -9.520930     -0.710790      5.858341
  H     -10.447392     -1.260967      4.456429
  H      -7.417789     -0.753369      4.506429
  H      -8.353109     -1.204716      3.062911
  H      -9.039687     -2.861754      6.352618
  H      -7.359088     -2.279700      6.365003
  H      -6.467174     -4.432014      6.267779
  H      -7.982849     -4.812230      7.089828
  H      -7.642844     -6.395689      5.199584
  H      -8.988115     -5.320176      4.789295
  H      -7.932025     -6.547438      2.545825
  H     -10.051630     -5.575048      2.729120
  H      -9.412087     -3.927715      2.687301
  H      -9.691227     -5.856621      0.311142
  H     -10.328104     -4.201859      0.425562
  H      -8.041000     -3.272198      0.427432
  H      -7.965360     -4.506656     -0.842951
  H      -6.202948     -4.557735      1.292727
  H      -6.821399     -6.057182      0.605669
  H      -6.127649     -2.979327      3.904950
  H      -7.308237     -3.032025      2.605316
  H      -2.007384    -11.017991      9.590973
  H      -1.395941    -10.221009     11.056485
  H      -0.397341    -10.270513      9.588509
  H      -3.064669     -8.740781      9.884226
  H      -1.463972     -7.994069      9.893322
  H      -1.047600     -8.820908      7.565025
  H      -2.622646     -9.623707      7.556411
  H      -4.501234     -8.301897      8.158691
  H      -4.658681     -7.432365      6.619470
  H      -4.044338     -6.147472      9.336940
  H      -5.577387     -6.065812      8.460764
  H      -4.665654     -4.813071      6.661676
  H      -4.076797     -4.012137      8.108431
  H      -2.170081     -3.025751      6.692891
  H      -2.124470     -4.138188      9.438354
  H      -2.271284     -2.471278      8.890141
  H      -0.066556     -2.306579      9.837427
  H       0.248435     -4.030434      9.568829
  H       1.561706     -2.960960      7.784404
  H       0.230770     -1.841125      7.419771
  H       0.217874     -4.880712      7.048027
  H      -0.080263     -3.679605      5.781746
  H      -1.882024     -6.082381      8.729344
  H      -0.895355     -6.504373      7.346638
  N      -4.335690     -2.923532      5.252452
  N      -4.513634     -2.021937      5.947038
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499597262446
  N      -3.175031     -3.583079      2.515135
  C      -3.023226     -4.493255      1.370377
  C      -2.447971     -5.812810      1.841090
  N      -3.230251     -6.314737      2.996018
  C      -4.445575     -7.058378      2.585001
  C      -5.529954     -6.808418      3.621029
  N      -5.718131     -5.356073      3.773050
  Mo     -3.936209     -4.478181      4.138815
  N      -2.643070     -5.286458      5.465654
  C      -1.643810     -6.146727      4.827793
  C      -2.379866     -7.108077      3.913928
  H      -1.069922     -6.736063      5.552340
  H      -0.903384     -5.558420      4.251614
  H      -3.028242     -7.736997      4.538473
  H      -1.698021     -7.759211      3.336554
  H      -6.451153     -7.315733      3.298907
  H      -5.246269     -7.279697      4.580789
  H      -4.779526     -6.661841      1.617097
  H      -4.213997     -8.131845      2.462489
  H      -2.353620     -4.094175      0.598398
  H      -3.990555     -4.660588      0.858661
  H      -1.416434     -5.648056      2.182641
  H      -2.428333     -6.566700      1.033013
  C      -1.421667     -0.620869     -3.325270
  C      -2.021204     -0.543532     -1.922986
  C      -2.639988     -1.886683     -1.500379
  N      -3.247075     -1.963991     -0.177575
  C      -4.448507     -1.157099     -0.018205
  C      -5.107772     -1.482382      1.314716
  C      -4.124892     -1.258656      2.457707
  C      -2.856170     -2.128356      2.307589
  C      -1.814044     -1.750787      3.394682
  C      -1.487826     -0.265404      3.630087
  C      -0.252337     -0.336533      4.532325
  C       0.594244     -1.458343      3.904612
  C      -0.425894     -2.428983      3.254063
  C      -2.290432     -1.789425      0.908700
  C      -9.760904      0.743169      4.361462
  C      -9.600746     -0.714352      4.790691
  C      -8.340469     -1.339205      4.197121
  N      -8.203265     -2.766812      4.465445
  C      -8.081856     -3.057961      5.899978
  C      -7.585859     -4.490739      6.140017
  C      -7.911866     -5.383447      4.950136
  C      -7.135022     -4.902777      3.698848
  C      -7.839559     -5.439764      2.412981
  C      -9.286185     -4.913560      2.209203
  C      -9.453936     -4.797750      0.689323
  C      -8.082929     -4.292680      0.227846
  C      -7.092532     -5.090072      1.093224
  C      -7.135275     -3.356187      3.667668
  C      -1.466218    -10.130561      9.999990
  C      -2.067662     -8.812563      9.516761
  C      -2.106883     -8.731078      7.980845
  N      -2.701567     -7.537116      7.394725
  C      -4.152507     -7.399622      7.613192
  C      -4.492304     -6.101030      8.336667
  C      -3.989822     -4.908055      7.522718
  C      -2.546689     -5.089709      6.947527
  C      -1.689647     -3.828444      7.258148
  C      -1.652228     -3.375182      8.754424
  C      -0.166742     -3.145994      9.098549
  C       0.495560     -2.887097      7.739943
  C      -0.206926     -3.897324      6.828370
  C      -1.946546     -6.320355      7.660127
  H      -0.979216      0.337615     -3.632034
  H      -2.187725     -0.888642     -4.069593
  H      -0.630926     -1.385593     -3.376391
  H      -2.790705      0.244345     -1.889946
  H      -1.242063     -0.250457     -1.201179
  H      -3.412673     -2.167700     -2.237778
  H      -1.857157     -2.666063     -1.552511
  H      -4.231674     -0.063141     -0.053170
  H      -5.123793     -1.380903     -0.860012
  H      -6.002513     -0.855258      1.452140
  H      -5.437256     -2.532365      1.310574
  H      -3.819843     -0.198562      2.454617
  H      -4.597831     -1.448299      3.426369
  H      -2.252940     -2.116705      4.335532
  H      -1.231276      0.243693      2.684989
  H      -2.320579      0.282590      4.090968
  H       0.288936      0.617365      4.612495
  H      -0.566463     -0.623561      5.549591
  H       1.255863     -1.034534      3.133549
  H       1.242057     -1.955276      4.641081
  H      -0.432148     -3.413906      3.739306
  H      -0.162635     -2.606245      2.202319
  H      -1.406581     -2.401128      0.673799
  H      -1.926015     -0.741524      0.972376
  H      -8.896511      1.346347      4.679038
  H      -9.840698      0.828656      3.266624
  H     -10.662158      1.194426      4.799873
  H      -9.567519     -0.769505      5.890010
  H     -10.474019     -1.306223      4.470058
  H      -7.449291     -0.776727      4.563089
  H      -8.363749     -1.211017      3.101169
  H      -9.074736     -2.923318      6.356837
  H      -7.396468     -2.335947      6.394480
  H      -6.496468     -4.485145      6.276796
  H      -8.022213     -4.884804      7.069569
  H      -7.647584     -6.431780      5.156586
  H      -8.993142     -5.356976      4.748077
  H      -7.910504     -6.535072      2.499679
  H     -10.035483     -5.573222      2.668905
  H      -9.399363     -3.924388      2.678442
  H      -9.651553     -5.790430      0.249911
  H     -10.284199     -4.137040      0.399281
  H      -7.994093     -3.215663      0.449329
  H      -7.908464     -4.418030     -0.850610
  H      -6.166166     -4.535213      1.295601
  H      -6.794772     -6.013237      0.572878
  H      -6.134210     -2.994178      3.970359
  H      -7.276115     -3.010992      2.634036
  H      -2.053278    -10.989596      9.639208
  H      -1.433727    -10.185393     11.097516
  H      -0.436809    -10.256002      9.629145
  H      -3.090685     -8.700661      9.913032
  H      -1.483577     -7.967957      9.916114
  H      -1.074379     -8.816629      7.594886
  H      -2.655396     -9.607446      7.592748
  H      -4.524689     -8.268242      8.179122
  H      -4.673705     -7.404530      6.635613
  H      -4.050389     -6.111447      9.346650
  H      -5.582677     -6.021976      8.470198
  H      -4.664074     -4.782866      6.666831
  H      -4.062674     -3.982800      8.108800
  H      -2.155705     -3.019449      6.678446
  H      -2.116100     -4.108469      9.428902
  H      -2.223398     -2.442430      8.869724
  H      -0.016101     -2.331475      9.821548
  H       0.262976     -4.059890      9.541794
  H       1.589360     -3.002405      7.757293
  H       0.274705     -1.860164      7.403103
  H       0.214706     -4.897306      7.018392
  H      -0.074312     -3.686149      5.760200
  H      -1.890139     -6.062306      8.737778
  H      -0.904667     -6.502386      7.359776
  N      -4.323500     -2.921451      5.245805
  N      -4.494121     -2.020162      5.942383
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499605149609
  N      -3.174117     -3.582309      2.517604
  C      -3.023219     -4.491716      1.372057
  C      -2.448504     -5.811985      1.841385
  N      -3.230631     -6.314597      2.996141
  C      -4.446029     -7.058104      2.585040
  C      -5.530560     -6.807571      3.620829
  N      -5.718551     -5.355075      3.771624
  Mo     -3.936672     -4.478472      4.140025
  N      -2.643040     -5.287152      5.466041
  C      -1.643842     -6.146870      4.827312
  C      -2.380060     -7.108206      3.913588
  H      -1.069133     -6.736010      5.551344
  H      -0.904080     -5.558001      4.250907
  H      -3.028156     -7.737246      4.538332
  H      -1.698369     -7.759311      3.335932
  H      -6.451751     -7.315143      3.299027
  H      -5.246891     -7.278187      4.580948
  H      -4.779789     -6.661737      1.616985
  H      -4.214659     -8.131649      2.462901
  H      -2.353829     -4.092257      0.600057
  H      -3.990828     -4.658254      0.860545
  H      -1.416710     -5.648135      2.182597
  H      -2.429592     -6.565126      1.032620
  C      -1.426626     -0.617634     -3.323114
  C      -2.024406     -0.541013     -1.919995
  C      -2.642351     -1.884469     -1.497154
  N      -3.248120     -1.962398     -0.173780
  C      -4.450024     -1.156403     -0.013155
  C      -5.107875     -1.481718      1.320502
  C      -4.123649     -1.257304      2.462217
  C      -2.855284     -2.127405      2.310902
  C      -1.812661     -1.750592      3.397714
  C      -1.485617     -0.265328      3.632884
  C      -0.249146     -0.336825      4.533759
  C       0.596331     -1.458885      3.905021
  C      -0.424952     -2.429562      3.256400
  C      -2.290494     -1.787992      0.911750
  C      -9.759010      0.747634      4.347025
  C      -9.598214     -0.708696      4.779875
  C      -8.338371     -1.335001      4.186761
  N      -8.200399     -2.761583      4.459509
  C      -8.077668     -3.048312      5.894795
  C      -7.579108     -4.479363      6.138106
  C      -7.909505     -5.376519      4.952781
  C      -7.135218     -4.901043      3.698040
  C      -7.842275     -5.442048      2.415347
  C      -9.289289     -4.916739      2.212525
  C      -9.459978     -4.807164      0.692535
  C      -8.090173     -4.302907      0.226584
  C      -7.097554     -5.096300      1.093149
  C      -7.135333     -3.354449      3.660536
  C      -1.459038    -10.133226      9.996882
  C      -2.064449     -8.816539      9.515015
  C      -2.103929     -8.733654      7.979181
  N      -2.700127     -7.539906      7.394056
  C      -4.151021     -7.403538      7.614252
  C      -4.490887     -6.105306      8.338422
  C      -3.990130     -4.912055      7.523733
  C      -2.546892     -5.092029      6.948186
  C      -1.690974     -3.830279      7.260048
  C      -1.654534     -3.378084      8.756632
  C      -0.169358     -3.147826      9.101465
  C       0.493296     -2.887444      7.743323
  C      -0.208013     -3.897625      6.830805
  C      -1.945594     -6.322746      7.659542
  H      -0.984740      0.341044     -3.630063
  H      -2.193598     -0.885270     -4.066545
  H      -0.635796     -1.382146     -3.375586
  H      -2.794072      0.246637     -1.885655
  H      -1.244402     -0.248010     -1.199071
  H      -3.415703     -2.165488     -2.233869
  H      -1.859340     -2.663581     -1.550374
  H      -4.234062     -0.062263     -0.048439
  H      -5.126007     -1.380835     -0.854298
  H      -6.002626     -0.854735      1.458654
  H      -5.436995     -2.531860      1.317511
  H      -3.818281     -0.197266      2.458052
  H      -4.595216     -1.446028      3.431729
  H      -2.251511     -2.116379      4.338653
  H      -1.229902      0.243644      2.687504
  H      -2.317688      0.282989      4.094608
  H       0.292516      0.616896      4.613275
  H      -0.562193     -0.623689      5.551400
  H       1.256711     -1.035323      3.132778
  H       1.245295     -1.955728      4.640554
  H      -0.431208     -3.413895      3.742766
  H      -0.162982     -2.608235      2.204572
  H      -1.406834     -2.399753      0.676033
  H      -1.926002     -0.740108      0.975442
  H      -8.894654      1.351857      4.662704
  H      -9.839327      0.830357      3.252018
  H     -10.660229      1.199728      4.784692
  H      -9.563956     -0.760961      5.879298
  H     -10.471709     -1.301511      4.461583
  H      -7.446949     -0.770994      4.549839
  H      -8.363132     -1.210258      3.090450
  H      -9.070640     -2.914219      6.351799
  H      -7.393282     -2.323834      6.387100
  H      -6.489019     -4.471607      6.269540
  H      -8.010637     -4.870367      7.071167
  H      -7.645607     -6.424338      5.162434
  H      -8.991369     -5.349538      4.753624
  H      -7.913197     -6.537078      2.505336
  H     -10.037488     -5.574725      2.676383
  H      -9.401753     -3.925639      2.677929
  H      -9.657582     -5.801764      0.257480
  H     -10.291273     -4.148275      0.401295
  H      -8.001898     -3.225033      0.444024
  H      -7.917622     -4.432125     -0.851720
  H      -6.171626     -4.539512      1.292218
  H      -6.799568     -6.020903      0.575546
  H      -6.132492     -2.990491      3.955679
  H      -7.280924     -3.013949      2.625944
  H      -2.042806    -10.993650      9.634302
  H      -1.427468    -10.189565     11.094302
  H      -0.428914    -10.254652      9.626953
  H      -3.087765     -8.708231      9.911469
  H      -1.482910     -7.970657      9.915267
  H      -1.071342     -8.817483      7.593104
  H      -2.651306     -9.610375      7.590335
  H      -4.522039     -8.272642      8.180288
  H      -4.673439     -7.408512      6.637215
  H      -4.047758     -6.115346      9.347936
  H      -5.581210     -6.027141      8.473270
  H      -4.664733     -4.788438      6.667886
  H      -4.064112     -3.986483      8.109306
  H      -2.157504     -3.021345      6.680662
  H      -2.118037     -4.112372      9.430306
  H      -2.226604     -2.445977      8.872559
  H      -0.019664     -2.333721      9.825102
  H       0.260919     -4.061670      9.544184
  H       1.587184     -3.001853      7.761043
  H       0.271839     -1.860480      7.407083
  H       0.214463     -4.897340      7.020198
  H      -0.075195     -3.685742      5.762848
  H      -1.888462     -6.065335      8.737331
  H      -0.903836     -6.504123      7.358295
  N      -4.326150     -2.923142      5.248224
  N      -4.498634     -2.021922      5.944609
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499592389018
  N      -3.173364     -3.577822      2.530019
  C      -3.029277     -4.484129      1.381034
  C      -2.455060     -5.807010      1.843033
  N      -3.232776     -6.312318      2.999543
  C      -4.448693     -7.057151      2.592291
  C      -5.531865     -6.802951      3.628931
  N      -5.719902     -5.349605      3.771272
  Mo     -3.938647     -4.477432      4.148586
  N      -2.640540     -5.287480      5.469662
  C      -1.641235     -6.143099      4.825825
  C      -2.377830     -7.105279      3.913304
  H      -1.061346     -6.730773      5.546917
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  H      -1.421200     -5.646773      2.179483
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  C      -0.421785     -2.433797      3.269491
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  C      -9.303063     -4.936035      2.232228
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  H      -1.016296      0.358281     -3.620832
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  H       1.259558     -1.959942      4.640203
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  H      -0.164757     -2.618988      2.217457
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  H      -1.926968     -0.733297      0.990903
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  H      -9.551467     -0.713510      5.814466
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  H      -7.437695     -0.742238      4.478309
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  H     -10.324879     -4.205841      0.415976
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  H      -1.388894    -10.213546     11.069196
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  H      -1.466547     -7.988359      9.902745
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  H      -4.509180     -8.291712      8.178540
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  H      -4.066868     -4.003621      8.115380
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  H       0.256330     -4.078946      9.555569
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  H       0.265342     -1.864318      7.432277
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  N      -4.337398     -2.928251      5.260933
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139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499614446991
  N      -3.173338     -3.580696      2.521826
  C      -3.024052     -4.488866      1.375093
  C      -2.449887     -5.810164      1.842015
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  N      -5.718695     -5.353224      3.771070
  Mo     -3.936971     -4.478354      4.142697
  N      -2.642700     -5.288186      5.467544
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  C      -2.379787     -7.107839      3.913207
  H      -1.068049     -6.736366      5.550487
  H      -0.904464     -5.557155      4.251007
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  H      -1.417543     -5.647725      2.182241
  H      -2.432317     -6.562059      1.032072
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  C      -7.845554     -5.445613      2.420186
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  H      -0.995185      0.348762     -3.626730
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  H      -4.590432     -1.441869      3.441046
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  H      -0.552859     -0.627084      5.554754
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  H     -10.663074      1.206345      4.748809
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  H     -10.471305     -1.296495      4.440396
  H      -7.447205     -0.761544      4.526042
  H      -8.362601     -1.210839      3.069302
  H      -9.073800     -2.903010      6.337830
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  H      -6.480774     -4.444715      6.258421
  H      -7.994742     -4.845149      7.074186
  H      -7.640485     -6.411728      5.174472
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  H      -7.915155     -6.540347      2.514790
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  H      -9.406606     -3.929905      2.679889
  H      -9.665779     -5.818965      0.269678
  H     -10.302615     -4.166084      0.406830
  H      -8.015294     -3.237997      0.439549
  H      -7.931846     -4.450531     -0.851297
  H      -6.179588     -4.544990      1.288023
  H      -6.806957     -6.031042      0.579889
  H      -6.130472     -2.985532      3.939393
  H      -7.282748     -3.017796      2.614879
  H      -2.028140    -10.999815      9.627040
  H      -1.412516    -10.196428     11.087398
  H      -0.416619    -10.255571      9.617946
  H      -3.079459     -8.717850      9.911916
  H      -1.476689     -7.975613      9.911994
  H      -1.069436     -8.820562      7.587485
  H      -2.649076     -9.614043      7.588048
  H      -4.518719     -8.276868      8.185179
  H      -4.674396     -7.412965      6.642352
  H      -4.042838     -6.118611      9.351152
  H      -5.578102     -6.031544      8.479696
  H      -4.664604     -4.794780      6.670615
  H      -4.064258     -3.990155      8.110672
  H      -2.158529     -3.023821      6.685184
  H      -2.119420     -4.118061      9.432906
  H      -2.224367     -2.450593      8.877955
  H      -0.017853     -2.345509      9.832712
  H       0.260066     -4.072856      9.545623
  H       1.587809     -3.008080      7.766144
  H       0.273579     -1.864453      7.415896
  H       0.214044     -4.899868      7.019102
  H      -0.075498     -3.684155      5.766092
  H      -1.885585     -6.069728      8.737595
  H      -0.902833     -6.507706      7.357110
  N      -4.329463     -2.925235      5.252177
  N      -4.505688     -2.024847      5.948949
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499617792521
  N      -3.172859     -3.579874      2.523382
  C      -3.023280     -4.487584      1.376341
  C      -2.449323     -5.809141      1.842786
  N      -3.230768     -6.313380      2.997218
  C      -4.446322     -7.056829      2.586483
  C      -5.530385     -6.805359      3.622629
  N      -5.718377     -5.352555      3.770638
  Mo     -3.936825     -4.478188      4.143650
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  C      -1.643539     -6.146980      4.828149
  C      -2.379591     -7.107567      3.913566
  H      -1.068239     -6.736730      5.551208
  H      -0.904305     -5.557045      4.252179
  H      -3.027155     -7.737776      4.537739
  H      -1.697719     -7.757811      3.335073
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  H      -4.780375     -6.660959      1.618321
  H      -4.215167     -8.130476      2.464915
  H      -2.353986     -4.087371      0.604598
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  H      -2.431637     -6.560620      1.032460
  C      -1.442154     -0.608365     -3.319384
  C      -2.031972     -0.534320     -1.912700
  C      -2.648437     -1.878307     -1.489381
  N      -3.250733     -1.957486     -0.164568
  C      -4.453706     -1.153885     -0.000898
  C      -5.107623     -1.479865      1.334599
  C      -4.120335     -1.253606      2.473214
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  C      -0.240350     -0.340171      4.538119
  C       0.602059     -1.461556      3.904085
  C      -0.422750     -2.432437      3.261496
  C      -2.290840     -1.783498      0.919025
  C      -9.761704      0.754148      4.304608
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  N      -2.699925     -7.543533      7.394558
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  C      -2.546045     -5.095392      6.950892
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  H      -1.000565      0.350440     -3.626394
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  H      -1.865327     -2.657208     -1.545626
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  H      -5.131434     -1.379921     -0.840243
  H      -6.003199     -0.854549      1.474909
  H      -5.434205     -2.530789      1.333943
  H      -3.813923     -0.193837      2.466687
  H      -4.588842     -1.440459      3.444526
  H      -2.248293     -2.117341      4.345919
  H      -1.226897      0.243730      2.696013
  H      -2.310072      0.281933      4.106762
  H       0.302249      0.613054      4.617379
  H      -0.549932     -0.628659      5.556414
  H       1.257281     -1.037231      3.127800
  H       1.255859     -1.958305      4.635470
  H      -0.429194     -3.414904      3.751515
  H      -0.164680     -2.615838      2.209483
  H      -1.407204     -2.394378      0.680700
  H      -1.926839     -0.735500      0.983265
  H      -8.898387      1.362170      4.615951
  H      -9.841982      0.828595      3.208988
  H     -10.663801      1.208022      4.738746
  H      -9.563991     -0.742516      5.848111
  H     -10.471133     -1.295219      4.434627
  H      -7.447230     -0.758811      4.518091
  H      -8.363045     -1.211291      3.062617
  H      -9.075023     -2.900513      6.333182
  H      -7.402898     -2.295292      6.372811
  H      -6.477522     -4.436134      6.254032
  H      -7.988631     -4.837477      7.074939
  H      -7.638385     -6.407995      5.177866
  H      -8.987001     -5.337982      4.764876
  H      -7.915552     -6.541495      2.517557
  H     -10.039737     -5.581475      2.691751
  H      -9.407372     -3.930972      2.679042
  H      -9.667226     -5.825230      0.272954
  H     -10.305049     -4.172475      0.407109
  H      -8.018338     -3.242917      0.436952
  H      -7.934853     -4.457654     -0.851851
  H      -6.181275     -4.547170      1.286571
  H      -6.808148     -6.034952      0.581459
  H      -6.129726     -2.984060      3.934193
  H      -7.283133     -3.019085      2.611127
  H      -2.025509    -11.002154      9.623367
  H      -1.408771    -10.199771     11.083862
  H      -0.414428    -10.256932      9.613247
  H      -3.077750     -8.720952      9.912037
  H      -1.475353     -7.977891      9.910545
  H      -1.070731     -8.821693      7.584850
  H      -2.650708     -9.614448      7.586721
  H      -4.519190     -8.276460      8.187177
  H      -4.675964     -7.412686      6.644402
  H      -4.041903     -6.118186      9.352510
  H      -5.577631     -6.030678      8.481995
  H      -4.664428     -4.794852      6.672011
  H      -4.063663     -3.989918      8.111699
  H      -2.157817     -3.024254      6.686285
  H      -2.119312     -4.118385      9.433783
  H      -2.221928     -2.450716      8.879023
  H      -0.015478     -2.349148      9.834497
  H       0.260449     -4.076578      9.545920
  H       1.589287     -3.011597      7.767245
  H       0.276141     -1.866476      7.417961
  H       0.213919     -4.901508      7.018813
  H      -0.074849     -3.684599      5.766888
  H      -1.885235     -6.070777      8.738179
  H      -0.903169     -6.508940      7.357260
  N      -4.330667     -2.925896      5.253471
  N      -4.507950     -2.025756      5.950333
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499619438591
  N      -3.172481     -3.578538      2.526652
  C      -3.022967     -4.485377      1.378928
  C      -2.449300     -5.807492      1.844204
  N      -3.230601     -6.312596      2.998278
  C      -4.446129     -7.056036      2.587537
  C      -5.530123     -6.804080      3.623664
  N      -5.718119     -5.351095      3.770322
  Mo     -3.936722     -4.478006      4.145972
  N      -2.643250     -5.289377      5.470794
  C      -1.643691     -6.147132      4.829697
  C      -2.379312     -7.107130      3.914223
  H      -1.068405     -6.737500      5.552260
  H      -0.904513     -5.556529      4.254359
  H      -3.026868     -7.738005      4.537747
  H      -1.697127     -7.756761      3.335410
  H      -6.451316     -7.313122      3.304411
  H      -5.244787     -7.271965      4.584642
  H      -4.780090     -6.660493      1.619226
  H      -4.215064     -8.129743      2.466334
  H      -2.353317     -4.084792      0.607693
  H      -3.990956     -4.649399      0.867227
  H      -1.416869     -5.645889      2.184630
  H      -2.431765     -6.558184      1.033126
  C      -1.450757     -0.602674     -3.317002
  C      -2.035702     -0.530459     -1.908220
  C      -2.651293     -1.874862     -1.484869
  N      -3.252017     -1.954731     -0.159412
  C      -4.455607     -1.152449      0.005602
  C      -5.107453     -1.478713      1.342058
  C      -4.118795     -1.251681      2.479197
  C      -2.852262     -2.123478      2.323186
  C      -1.807697     -1.751243      3.409344
  C      -1.476804     -0.267005      3.646028
  C      -0.235584     -0.342189      4.540304
  C       0.604926     -1.463362      3.903416
  C      -0.422032     -2.434411      3.264653
  C      -2.291214     -1.780716      0.923305
  C      -9.761070      0.758814      4.280007
  C      -9.597156     -0.691659      4.730866
  C      -8.337010     -1.323400      4.143778
  N      -8.196459     -2.745693      4.434369
  C      -8.081448     -3.017063      5.873088
  C      -7.564149     -4.437658      6.131550
  C      -7.901270     -5.354798      4.963646
  C      -7.134582     -4.895728      3.698102
  C      -7.848421     -5.449629      2.425193
  C      -9.297597     -4.929523      2.225140
  C      -9.477333     -4.839515      0.704901
  C      -8.112200     -4.334969      0.225666
  C      -7.111407     -5.114827      1.095427
  C      -7.133820     -3.349416      3.641467
  C      -1.433278    -10.146749      9.977296
  C      -2.048907     -8.830661      9.506601
  C      -2.101199     -8.741393      7.971668
  N      -2.700744     -7.544929      7.395676
  C      -4.150411     -7.409286      7.624215
  C      -4.486670     -6.110224      8.348273
  C      -3.988970     -4.918136      7.529988
  C      -2.546163     -5.097006      6.953174
  C      -1.690548     -3.835488      7.266725
  C      -1.652640     -3.387179      8.764405
  C      -0.166858     -3.164652      9.110463
  C       0.496303     -2.898880      7.753715
  C      -0.207892     -3.902329      6.836162
  C      -1.944435     -6.329001      7.661813
  H      -1.009232      0.356243     -3.623804
  H      -2.225263     -0.865234     -4.054495
  H      -0.662251     -1.368951     -3.380056
  H      -2.804299      0.257891     -1.864342
  H      -1.248925     -0.240955     -1.193182
  H      -3.427575     -2.155070     -2.218999
  H      -1.867948     -2.653574     -1.542530
  H      -4.243631     -0.057584     -0.031222
  H      -5.134140     -1.379504     -0.832797
  H      -6.003493     -0.854438      1.483474
  H      -5.432622     -2.530023      1.342460
  H      -3.811736     -0.192109      2.471709
  H      -4.585989     -1.437780      3.451237
  H      -2.247018     -2.117496      4.350041
  H      -1.225166      0.243551      2.700387
  H      -2.305811      0.281577      4.113117
  H       0.307682      0.610668      4.619453
  H      -0.543320     -0.631576      5.558916
  H       1.257111     -1.038819      3.124672
  H       1.261561     -1.959899      4.632462
  H      -0.428730     -3.415629      3.757141
  H      -0.166254     -2.620983      2.212631
  H      -1.407209     -2.390511      0.683497
  H      -1.928038     -0.732463      0.988132
  H      -8.897063      1.368352      4.586606
  H      -9.843445      0.827660      3.184141
  H     -10.662320      1.215039      4.713533
  H      -9.560888     -0.729991      5.830802
  H     -10.470149     -1.289960      4.421467
  H      -7.446198     -0.752734      4.498163
  H      -8.363652     -1.212308      3.046062
  H      -9.080283     -2.894119      6.321154
  H      -7.411827     -2.278751      6.365120
  H      -6.472246     -4.415035      6.245548
  H      -7.977248     -4.818224      7.077128
  H      -7.633616     -6.398754      5.187282
  H      -8.984531     -5.332646      4.771233
  H      -7.917658     -6.543918      2.525073
  H     -10.041197     -5.583546      2.701878
  H      -9.409773     -3.932733      2.678521
  H      -9.672710     -5.840301      0.283165
  H     -10.313094     -4.187886      0.410024
  H      -8.027953     -3.254494      0.431368
  H      -7.944845     -4.474952     -0.852125
  H      -6.187173     -4.551292      1.283630
  H      -6.812190     -6.043577      0.586079
  H      -6.128578     -2.980968      3.924183
  H      -7.283109     -3.022305      2.603082
  H      -2.015122    -11.008421      9.614301
  H      -1.393775    -10.208400     11.074219
  H      -0.405088    -10.260897      9.599523
  H      -3.069124     -8.729217      9.912970
  H      -1.467658     -7.984053      9.905912
  H      -1.071734     -8.824419      7.577005
  H      -2.652138     -9.616214      7.583594
  H      -4.517871     -8.277849      8.193578
  H      -4.678657     -7.415646      6.650217
  H      -4.039380     -6.118767      9.355901
  H      -5.576298     -6.031869      8.487561
  H      -4.664810     -4.798139      6.674780
  H      -4.064106     -3.991289      8.113409
  H      -2.158379     -3.025763      6.689320
  H      -2.120189     -4.120600      9.436224
  H      -2.220091     -2.452543      8.882175
  H      -0.013969     -2.355517      9.838851
  H       0.259832     -4.082810      9.547634
  H       1.589824     -3.016421      7.770423
  H       0.277880     -1.869520      7.422892
  H       0.212895     -4.903815      7.019532
  H      -0.074946     -3.684888      5.769402
  H      -1.884577     -6.073509      8.739908
  H      -0.903603     -6.511292      7.358205
  N      -4.333206     -2.927641      5.256344
  N      -4.512956     -2.028343      5.953772
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499620742652
  N      -3.172993     -3.578207      2.526278
  C      -3.022790     -4.485130      1.378738
  C      -2.448809     -5.806974      1.844434
  N      -3.230197     -6.312093      2.998434
  C      -4.445586     -7.055700      2.587596
  C      -5.529552     -6.804140      3.623821
  N      -5.717888     -5.351221      3.770770
  Mo     -3.936656     -4.477602      4.145862
  N      -2.643229     -5.288587      5.471011
  C      -1.643582     -6.146511      4.830239
  C      -2.378992     -7.106512      3.914581
  H      -1.068660     -6.737009      5.553018
  H      -0.904080     -5.556072      4.255134
  H      -3.026670     -7.737413      4.537950
  H      -1.696651     -7.756082      3.335893
  H      -6.450643     -7.313333      3.304519
  H      -5.244041     -7.272124      4.584697
  H      -4.779646     -6.660057      1.619361
  H      -4.214318     -8.129339      2.466186
  H      -2.352915     -4.084456      0.607723
  H      -3.990558     -4.649454      0.866736
  H      -1.416541     -5.644899      2.185121
  H      -2.430782     -6.557829      1.033516
  C      -1.449929     -0.603718     -3.317491
  C      -2.034778     -0.531260     -1.908609
  C      -2.651217     -1.875268     -1.485346
  N      -3.252189     -1.954873     -0.160007
  C      -4.455752     -1.152471      0.004629
  C      -5.107976     -1.478881      1.340851
  C      -4.119735     -1.251675      2.478348
  C      -2.852930     -2.123200      2.322723
  C      -1.808676     -1.750906      3.409231
  C      -1.477904     -0.266703      3.646497
  C      -0.236861     -0.342137      4.541027
  C       0.603899     -1.462850      3.903682
  C      -0.422921     -2.434012      3.264796
  C      -2.291637     -1.780615      0.922887
  C      -9.760352      0.758492      4.281440
  C      -9.596767     -0.692067      4.732120
  C      -8.336880     -1.324066      4.144852
  N      -8.196716     -2.746455      4.435159
  C      -8.082107     -3.018234      5.873878
  C      -7.564543     -4.438809      6.132143
  C      -7.901183     -5.355833      4.963964
  C      -7.134446     -4.896271      3.698575
  C      -7.847832     -5.450117      2.425385
  C      -9.296996     -4.930224      2.224784
  C      -9.476191     -4.840343      0.704486
  C      -8.110979     -4.335584      0.225751
  C      -7.110379     -5.115231      1.095902
  C      -7.133721     -3.349969      3.642459
  C      -1.434474    -10.147903      9.974374
  C      -2.049405     -8.830954      9.505157
  C      -2.103524     -8.740788      7.970365
  N      -2.702612     -7.543424      7.395874
  C      -4.152093     -7.406955      7.625154
  C      -4.487298     -6.107320      8.348739
  C      -3.988897     -4.915911      7.529995
  C      -2.546125     -5.095803      6.953300
  C      -1.689699     -3.834754      7.266610
  C      -1.651604     -3.386164      8.764230
  C      -0.165638     -3.165329      9.110603
  C       0.497990     -2.900011      7.753997
  C      -0.207018     -3.902701      6.836184
  C      -1.945268     -6.328189      7.662053
  H      -1.007721      0.354905     -3.624178
  H      -2.224694     -0.865560     -4.055027
  H      -0.661942     -1.370574     -3.380705
  H      -2.802887      0.257589     -1.864653
  H      -1.247776     -0.242359     -1.193535
  H      -3.427548     -2.154905     -2.219512
  H      -1.868451     -2.654442     -1.542949
  H      -4.243658     -0.057627     -0.032074
  H      -5.134045     -1.379419     -0.833981
  H      -6.004275     -0.854882      1.482041
  H      -5.432842     -2.530328      1.340908
  H      -3.812908     -0.192017      2.471083
  H      -4.587270     -1.437989      3.450183
  H      -2.248237     -2.117410      4.349739
  H      -1.226049      0.244248      2.701112
  H      -2.307063      0.281620      4.113650
  H       0.306291      0.610756      4.620823
  H      -0.544818     -0.632126      5.559431
  H       1.255825     -1.037839      3.124910
  H       1.260829     -1.959382      4.632444
  H      -0.429722     -3.415160      3.757399
  H      -0.166936     -2.620772      2.212833
  H      -1.407516     -2.390291      0.683287
  H      -1.928610     -0.732327      0.987612
  H      -8.896180      1.367709      4.587971
  H      -9.842841      0.827479      3.185657
  H     -10.661381      1.214945      4.715071
  H      -9.560364     -0.730563      5.832004
  H     -10.469942     -1.290056      4.422767
  H      -7.445887     -0.753738      4.499306
  H      -8.363468     -1.212733      3.047169
  H      -9.081134     -2.895667      6.321732
  H      -7.412733     -2.279873      6.366329
  H      -6.472641     -4.416107      6.246589
  H      -7.977922     -4.819593      7.077526
  H      -7.633252     -6.399777      5.187391
  H      -8.984449     -5.334000      4.771391
  H      -7.916984     -6.544429      2.525203
  H     -10.040691     -5.584284      2.701328
  H      -9.409456     -3.933425      2.678045
  H      -9.671235     -5.841181      0.282721
  H     -10.311941     -4.188866      0.409286
  H      -8.026954     -3.255094      0.431457
  H      -7.943184     -4.475553     -0.851960
  H      -6.186298     -4.551530      1.284405
  H      -6.810795     -6.043954      0.586727
  H      -6.128708     -2.981714      3.926276
  H      -7.282369     -3.022512      2.604066
  H      -2.017713    -11.008815      9.611804
  H      -1.393488    -10.210095     11.071199
  H      -0.406940    -10.262949      9.595098
  H      -3.068991     -8.728703      9.912920
  H      -1.466816     -7.985107      9.904147
  H      -1.074617     -8.824606      7.574404
  H      -2.655755     -9.614858      7.582416
  H      -4.519719     -8.274956      8.195242
  H      -4.680899     -7.413603      6.651468
  H      -4.039928     -6.115834      9.356300
  H      -5.576853     -6.028075      8.488084
  H      -4.664655     -4.795973      6.674736
  H      -4.063617     -3.988755      8.112935
  H      -2.156985     -3.024829      6.689030
  H      -2.120256     -4.118823      9.436106
  H      -2.217912     -2.450756      8.881596
  H      -0.011994     -2.356476      9.839183
  H       0.260017     -4.084038      9.547662
  H       1.591413     -3.018624      7.770853
  H       0.280588     -1.870379      7.423299
  H       0.212890     -4.904588      7.019432
  H      -0.073771     -3.685160      5.769483
  H      -1.885060     -6.072678      8.740138
  H      -0.904593     -6.511325      7.358324
  N      -4.333270     -2.927110      5.255904
  N      -4.512786     -2.027993      5.953539
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499621003605
  N      -3.173503     -3.577977      2.525896
  C      -3.022419     -4.485076      1.378610
  C      -2.448211     -5.806658      1.844964
  N      -3.229837     -6.311674      2.998830
  C      -4.445111     -7.055395      2.587872
  C      -5.529102     -6.804136      3.624132
  N      -5.717745     -5.351262      3.771333
  Mo     -3.936545     -4.477204      4.145837
  N      -2.643717     -5.288077      5.471616
  C      -1.643822     -6.146089      4.831296
  C      -2.378866     -7.106037      3.915272
  H      -1.069407     -6.736834      5.554293
  H      -0.903867     -5.555803      4.256607
  H      -3.026826     -7.736939      4.538360
  H      -1.696272     -7.755520      3.336779
  H      -6.450074     -7.313475      3.304722
  H      -5.243470     -7.272192      4.584942
  H      -4.779164     -6.659673      1.619673
  H      -4.213708     -8.128993      2.466310
  H      -2.352079     -4.084428      0.607982
  H      -3.989895     -4.649645      0.866126
  H      -1.416167     -5.643984      2.186108
  H      -2.429530     -6.557788      1.034295
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  N      -3.251638     -1.954812     -0.160653
  C      -4.454981     -1.151933      0.003296
  C      -5.107991     -1.478393      1.339123
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  C      -2.853493     -2.123003      2.322295
  C      -1.809590     -1.750548      3.409107
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  C       0.603048     -1.462619      3.903327
  C      -0.423967     -2.434165      3.265397
  C      -2.291637     -1.780441      0.922682
  C      -9.758617      0.758994      4.281383
  C      -9.595712     -0.691361      4.732975
  C      -8.336859     -1.324629      4.145070
  N      -8.197805     -2.747122      4.435436
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  C      -7.566123     -4.439338      6.132967
  C      -7.901246     -5.356806      4.964688
  C      -7.134499     -4.896751      3.699436
  C      -7.847844     -5.450437      2.426176
  C      -9.296882     -4.930364      2.225358
  C      -9.476176     -4.841823      0.705006
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  C      -7.110250     -5.115859      1.096687
  C      -7.133891     -3.350519      3.643809
  C      -1.431539    -10.150740      9.967969
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  C      -2.105668     -8.740525      7.967800
  N      -2.705148     -7.541786      7.396882
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  C      -1.652291     -3.384717      8.764292
  C      -0.166379     -3.164699      9.111304
  C       0.498052     -2.900236      7.754906
  C      -0.207086     -3.902868      6.837155
  C      -1.946819     -6.327322      7.663039
  H      -1.004880      0.353593     -3.624258
  H      -2.223443     -0.865186     -4.055248
  H      -0.661026     -1.372412     -3.381673
  H      -2.799808      0.257477     -1.864338
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  H      -4.242422     -0.057185     -0.033247
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  H      -5.432974     -2.529790      1.338502
  H      -3.813697     -0.191962      2.470755
  H      -4.588776     -1.438422      3.448736
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  H      -1.226546      0.244518      2.700879
  H      -2.307699      0.282085      4.113294
  H       0.305579      0.610869      4.620891
  H      -0.545630     -0.632197      5.559162
  H       1.254260     -1.037584      3.123968
  H       1.260673     -1.958765      4.631728
  H      -0.431043     -3.414750      3.759105
  H      -0.168031     -2.622272      2.213669
  H      -1.407264     -2.389854      0.683409
  H      -1.928845     -0.732094      0.987528
  H      -8.893428      1.367604      4.586130
  H      -9.842674      0.827194      3.185694
  H     -10.658530      1.216677      4.715938
  H      -9.558263     -0.729164      5.832833
  H     -10.469630     -1.288868      4.424879
  H      -7.445116     -0.755135      4.498971
  H      -8.363779     -1.213334      3.047387
  H      -9.084136     -2.897483      6.321149
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  H      -6.474350     -4.416055      6.248551
  H      -7.980151     -4.820189      7.078051
  H      -7.632454     -6.400492      5.188303
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  H      -7.917304     -6.544736      2.526067
  H     -10.040709     -5.583696      2.702693
  H      -9.409011     -3.933079      2.677643
  H      -9.670989     -5.843055      0.284063
  H     -10.312066     -4.190745      0.409309
  H      -8.027249     -3.256502      0.430807
  H      -7.943208     -4.477897     -0.851696
  H      -6.186550     -4.551513      1.285104
  H      -6.809931     -6.044670      0.588115
  H      -6.129482     -2.982472      3.929762
  H      -7.281106     -3.022836      2.605288
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  H      -1.386757    -10.214151     11.064561
  H      -0.405505    -10.266524      9.584949
  H      -3.064708     -8.729832      9.913675
  H      -1.461836     -7.987822      9.900171
  H      -1.078120     -8.825070      7.568436
  H      -2.660124     -9.613441      7.580452
  H      -4.521050     -8.272034      8.200605
  H      -4.684623     -7.413534      6.655415
  H      -4.040460     -6.111951      9.357701
  H      -5.577717     -6.024288      8.490045
  H      -4.665397     -4.795350      6.674517
  H      -4.064557     -3.986105      8.111617
  H      -2.156585     -3.024041      6.688714
  H      -2.121823     -4.116668      9.436315
  H      -2.217946     -2.448823      8.880797
  H      -0.012619     -2.355674      9.839650
  H       0.258535     -4.083467      9.548931
  H       1.591379     -3.019508      7.772306
  H       0.281383     -1.870610      7.423735
  H       0.212069     -4.904914      7.021143
  H      -0.073141     -3.685806      5.770444
  H      -1.886252     -6.071640      8.741080
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  N      -4.333252     -2.926779      5.255467
  N      -4.512473     -2.028238      5.953848
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499623804410
  N      -3.174607     -3.577536      2.526351
  C      -3.023498     -4.484708      1.379091
  C      -2.448964     -5.806161      1.845534
  N      -3.230210     -6.311171      2.999631
  C      -4.445438     -7.055249      2.589168
  C      -5.529205     -6.803975      3.625681
  N      -5.718206     -5.351096      3.772431
  Mo     -3.937064     -4.476735      4.146493
  N      -2.644187     -5.287372      5.472379
  C      -1.644071     -6.145117      4.832047
  C      -2.378854     -7.105249      3.915967
  H      -1.069531     -6.735831      5.554977
  H      -0.904177     -5.554685      4.257416
  H      -3.026576     -7.736391      4.539063
  H      -1.696061     -7.754404      3.337359
  H      -6.450100     -7.313711      3.306696
  H      -5.243090     -7.271588      4.586557
  H      -4.779819     -6.659823      1.620978
  H      -4.213845     -8.128827      2.467788
  H      -2.353183     -4.084101      0.608458
  H      -3.991019     -4.649351      0.866744
  H      -1.416927     -5.643081      2.186530
  H      -2.430203     -6.557426      1.034975
  C      -1.446578     -0.604939     -3.317162
  C      -2.030136     -0.532392     -1.907636
  C      -2.649175     -1.875375     -1.485022
  N      -3.251397     -1.954215     -0.160165
  C      -4.454518     -1.150921      0.003354
  C      -5.108185     -1.477457      1.338871
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  C      -0.237862     -0.342380      4.541292
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  C      -9.756316      0.761108      4.275580
  C      -9.594171     -0.688599      4.729525
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  C      -7.848467     -5.451508      2.427688
  C      -9.297654     -4.932089      2.226510
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  C      -4.488390     -6.102079      8.353093
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  C      -1.690347     -3.833561      7.267806
  C      -1.653341     -3.384173      8.765266
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  C      -1.948031     -6.326970      7.663882
  H      -1.001914      0.352762     -3.623152
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  H      -1.867720     -2.655853     -1.542094
  H      -4.241506     -0.056262     -0.032984
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  H      -6.004501     -0.853388      1.479474
  H      -5.433330     -2.528819      1.337752
  H      -3.814238     -0.191529      2.471497
  H      -4.589993     -1.438188      3.448741
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  H      -1.227113      0.244474      2.701697
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  H       0.305476      0.610360      4.621420
  H      -0.545574     -0.632860      5.559603
  H       1.252136     -1.037920      3.122693
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  H      -0.432800     -3.414663      3.762471
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  H      -1.407288     -2.389255      0.684552
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  H      -8.890113      1.369403      4.577996
  H      -9.841866      0.827446      3.179911
  H     -10.655141      1.220483      4.710549
  H      -9.555687     -0.724610      5.829393
  H     -10.468881     -1.285878      4.423285
  H      -7.443845     -0.754823      4.494269
  H      -8.363738     -1.213778      3.043800
  H      -9.086734     -2.895750      6.318553
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  H      -6.475281     -4.412004      6.248967
  H      -7.980865     -4.816054      7.078889
  H      -7.632232     -6.398788      5.191218
  H      -8.984793     -5.335601      4.773133
  H      -7.917736     -6.545767      2.528421
  H     -10.041182     -5.584699      2.705314
  H      -9.409900     -3.933985      2.676988
  H      -9.671457     -5.848426      0.286878
  H     -10.313821     -4.196383      0.409445
  H      -8.029780     -3.260348      0.429150
  H      -7.944949     -4.483668     -0.851467
  H      -6.188141     -4.552086      1.285560
  H      -6.809578     -6.046976      0.590506
  H      -6.129976     -2.982419      3.930005
  H      -7.280465     -3.023925      2.604387
  H      -2.012001    -11.013885      9.598627
  H      -1.374829    -10.220154     11.054962
  H      -0.400268    -10.270554      9.570917
  H      -3.057124     -8.733188      9.914266
  H      -1.453991     -7.991848      9.894443
  H      -1.081064     -8.825955      7.559922
  H      -2.663829     -9.612591      7.577385
  H      -4.521138     -8.269906      8.207859
  H      -4.688818     -7.414755      6.661163
  H      -4.039447     -6.108453      9.359999
  H      -5.577662     -6.021392      8.493940
  H      -4.666282     -4.796403      6.674875
  H      -4.065736     -3.984100      8.110325
  H      -2.156405     -3.023548      6.689324
  H      -2.123789     -4.115707      9.437095
  H      -2.218451     -2.447884      8.881220
  H      -0.013782     -2.356065      9.841646
  H       0.256688     -4.083968      9.551001
  H       1.591065     -3.020562      7.775145
  H       0.281757     -1.871063      7.425834
  H       0.211290     -4.905365      7.023382
  H      -0.072570     -3.686207      5.772355
  H      -1.886696     -6.071297      8.741905
  H      -0.907803     -6.511665      7.359685
  N      -4.334319     -2.926727      5.256103
  N      -4.513839     -2.029037      5.955425
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499625758204
  N      -3.175654     -3.576695      2.527404
  C      -3.024876     -4.484074      1.380194
  C      -2.450135     -5.805481      1.846756
  N      -3.230773     -6.310300      3.001344
  C      -4.446008     -7.054940      2.591884
  C      -5.529355     -6.803286      3.628820
  N      -5.718893     -5.350359      3.774252
  Mo     -3.937786     -4.475593      4.147712
  N      -2.644798     -5.285742      5.473681
  C      -1.644404     -6.143220      4.833432
  C      -2.378830     -7.103863      3.917552
  H      -1.069437     -6.733592      5.556312
  H      -0.904725     -5.552655      4.258658
  H      -3.026106     -7.735253      4.540879
  H      -1.695780     -7.752659      3.338834
  H      -6.450163     -7.313776      3.310788
  H      -5.242363     -7.269767      4.589981
  H      -4.780947     -6.660155      1.623648
  H      -4.214208     -8.128538      2.471047
  H      -2.354658     -4.083635      0.609408
  H      -3.992575     -4.648686      0.868192
  H      -1.418009     -5.641999      2.187350
  H      -2.431576     -6.556991      1.036410
  C      -1.444859     -0.606896     -3.316350
  C      -2.026841     -0.533723     -1.906192
  C      -2.647826     -1.875772     -1.483495
  N      -3.250569     -1.953575     -0.158848
  C      -4.453155     -1.149342      0.004092
  C      -5.107723     -1.475644      1.339217
  C      -4.121253     -1.250132      2.478532
  C      -2.854618     -2.121995      2.324285
  C      -1.811459     -1.750336      3.411988
  C      -1.478653     -0.266449      3.648519
  C      -0.237227     -0.343130      4.542337
  C       0.601923     -1.463920      3.903532
  C      -0.426787     -2.436577      3.270389
  C      -2.291383     -1.779500      0.925227
  C      -9.754026      0.764424      4.263494
  C      -9.592465     -0.683826      4.722306
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  N      -8.199766     -2.743897      4.429987
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  C      -7.113367     -5.121455      1.099787
  C      -7.134705     -3.350096      3.642035
  C      -1.409518    -10.163414      9.939251
  C      -2.029395     -8.842390      9.488452
  C      -2.108802     -8.742231      7.955469
  N      -2.711795     -7.538842      7.398983
  C      -4.159159     -7.403011      7.640874
  C      -4.488859     -6.098347      8.358055
  C      -3.992210     -4.912073      7.531164
  C      -2.548899     -5.093069      6.956011
  C      -1.691686     -3.832940      7.270229
  C      -1.656765     -3.383405      8.767708
  C      -0.171486     -3.163991      9.117596
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  H      -0.998355      0.349978     -3.622282
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  H      -0.660885     -1.377660     -3.382410
  H      -2.791767      0.258128     -1.860047
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  H      -3.424234     -2.153171     -2.218404
  H      -1.867394     -2.657351     -1.540159
  H      -4.239187     -0.054859     -0.032078
  H      -5.130519     -1.375037     -0.835547
  H      -6.003704     -0.851012      1.479491
  H      -5.433523     -2.526825      1.337585
  H      -3.814032     -0.190590      2.472946
  H      -4.590620     -1.437392      3.449381
  H      -2.252991     -2.115221      4.352145
  H      -1.226523      0.244082      2.703034
  H      -2.307010      0.282921      4.115804
  H       0.306539      0.609352      4.622469
  H      -0.544649     -0.633747      5.560698
  H       1.249836     -1.039150      3.121273
  H       1.262581     -1.958895      4.629979
  H      -0.435129     -3.414659      3.769015
  H      -0.171873     -2.630635      2.219532
  H      -1.406881     -2.388994      0.686735
  H      -1.928475     -0.731229      0.990182
  H      -8.886381      1.372798      4.561552
  H      -9.842208      0.826938      3.167798
  H     -10.651197      1.226464      4.698942
  H      -9.552185     -0.716135      5.822229
  H     -10.468245     -1.281309      4.419596
  H      -7.442577     -0.753495      4.484995
  H      -8.364412     -1.214665      3.036619
  H      -9.089762     -2.890646      6.314419
  H      -7.423138     -2.269979      6.362391
  H      -6.476486     -4.404136      6.249889
  H      -7.981888     -4.807543      7.080384
  H      -7.631640     -6.394757      5.196780
  H      -8.985038     -5.333663      4.776092
  H      -7.919116     -6.547064      2.533254
  H     -10.042278     -5.585204      2.711209
  H      -9.411163     -3.934551      2.676604
  H      -9.673671     -5.857173      0.293060
  H     -10.317652     -4.205370      0.410836
  H      -8.034635     -3.267010      0.426233
  H      -7.949362     -4.494037     -0.850856
  H      -6.191460     -4.553398      1.285938
  H      -6.810200     -6.051237      0.594737
  H      -6.130980     -2.981276      3.929187
  H      -7.280074     -3.025602      2.602288
  H      -2.000873    -11.020828      9.581725
  H      -1.349946    -10.232412     11.034806
  H      -0.388911    -10.278440      9.541810
  H      -3.041532     -8.740747      9.914785
  H      -1.438193     -8.000119      9.882275
  H      -1.086765     -8.827903      7.542186
  H      -2.670875     -9.611376      7.570669
  H      -4.521033     -8.266418      8.221831
  H      -4.697254     -7.418047      6.672259
  H      -4.037786     -6.102126      9.364023
  H      -5.577770     -6.016603      8.501038
  H      -4.668196     -4.799231      6.674988
  H      -4.068712     -3.980886      8.107319
  H      -2.156502     -3.022745      6.690953
  H      -2.128119     -4.114890      9.438944
  H      -2.222088     -2.447152      8.882708
  H      -0.018828     -2.354760      9.845914
  H       0.252201     -4.082717      9.556481
  H       1.589011     -3.020190      7.782007
  H       0.280204     -1.870843      7.430259
  H       0.209990     -4.905380      7.029589
  H      -0.071624     -3.687012      5.777183
  H      -1.887558     -6.071228      8.743077
  H      -0.910855     -6.512814      7.359910
  N      -4.335924     -2.926381      5.257546
  N      -4.516486     -2.030470      5.958769
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499625763863
  N      -3.180165     -3.574507      2.534358
  C      -3.031311     -4.480014      1.385250
  C      -2.456470     -5.802633      1.848712
  N      -3.235375     -6.309399      3.003661
  C      -4.450846     -7.054345      2.595367
  C      -5.532886     -6.803512      3.634014
  N      -5.723050     -5.350717      3.778903
  Mo     -3.941976     -4.476086      4.152971
  N      -2.647876     -5.287876      5.476536
  C      -1.647532     -6.143727      4.834110
  C      -2.381952     -7.103801      3.917662
  H      -1.070773     -6.734386      5.555337
  H      -0.908972     -5.551825      4.259336
  H      -3.027975     -7.736597      4.540855
  H      -1.698921     -7.751088      3.337224
  H      -6.453796     -7.314821      3.317525
  H      -5.243758     -7.269167      4.594937
  H      -4.787298     -6.659130      1.627857
  H      -4.218791     -8.127798      2.473729
  H      -2.361860     -4.078484      0.614376
  H      -3.999803     -4.643191      0.874305
  H      -1.423841     -5.639709      2.188083
  H      -2.439280     -6.552766      1.037078
  C      -1.448248     -0.604455     -3.306333
  C      -2.028491     -0.530096     -1.895582
  C      -2.652258     -1.870813     -1.472763
  N      -3.254386     -1.947716     -0.147849
  C      -4.455742     -1.141803      0.016451
  C      -5.110664     -1.469303      1.351143
  C      -4.123752     -1.247222      2.490767
  C      -2.857955     -2.119767      2.334471
  C      -1.814477     -1.751220      3.422768
  C      -1.478603     -0.268100      3.660124
  C      -0.235544     -0.347575      4.551365
  C       0.600533     -1.468248      3.908739
  C      -0.431386     -2.440990      3.281336
  C      -2.294591     -1.775514      0.935997
  C      -9.751847      0.771330      4.220484
  C      -9.592474     -0.673173      4.691726
  C      -8.337389     -1.318244      4.109570
  N      -8.204166     -2.738413      4.414264
  C      -8.098053     -2.997242      5.856182
  C      -7.577433     -4.413625      6.130408
  C      -7.907840     -5.343666      4.970633
  C      -7.139135     -4.895392      3.702385
  C      -7.851723     -5.457830      2.432649
  C      -9.300495     -4.939848      2.226056
  C      -9.479557     -4.870629      0.704805
  C      -8.115567     -4.367788      0.220693
  C      -7.112713     -5.133185      1.101223
  C      -7.136517     -3.349825      3.633919
  C      -1.374515    -10.178313      9.905338
  C      -2.000726     -8.853242      9.475697
  C      -2.117702     -8.746113      7.945727
  N      -2.724679     -7.536060      7.409363
  C      -4.167444     -7.396069      7.674564
  C      -4.483244     -6.081811      8.380424
  C      -3.989899     -4.906477      7.536595
  C      -2.548443     -5.093711      6.958465
  C      -1.685827     -3.836540      7.269054
  C      -1.649636     -3.382558      8.765155
  C      -0.163826     -3.164587      9.113931
  C       0.504269     -2.909167      7.757447
  C      -0.202166     -3.914429      6.843718
  C      -1.953615     -6.328971      7.667805
  H      -0.999356      0.351282     -3.612378
  H      -2.227415     -0.858582     -4.041938
  H      -0.666548     -1.377431     -3.373497
  H      -2.791423      0.263622     -1.848451
  H      -1.237560     -0.247278     -1.182432
  H      -3.429715     -2.146485     -2.207276
  H      -1.873536     -2.654184     -1.530103
  H      -4.239877     -0.047612     -0.018089
  H      -5.133616     -1.365207     -0.823381
  H      -6.005528     -0.843313      1.492696
  H      -5.438241     -2.519968      1.347583
  H      -3.815897     -0.187834      2.487419
  H      -4.592928     -1.436304      3.461444
  H      -2.257115     -2.115728      4.362545
  H      -1.227253      0.242998      2.714752
  H      -2.305279      0.282191      4.129305
  H       0.309485      0.604154      4.631863
  H      -0.541106     -0.639548      5.569917
  H       1.243938     -1.043230      3.122868
  H       1.265248     -1.963106      4.631559
  H      -0.441056     -3.416533      3.784860
  H      -0.179016     -2.641158      2.231014
  H      -1.410539     -2.385428      0.696827
  H      -1.931106     -0.727514      1.001872
  H      -8.882722      1.380711      4.512178
  H      -9.841206      0.824514      3.124361
  H     -10.647635      1.238878      4.652840
  H      -9.552159     -0.696302      5.791902
  H     -10.469281     -1.271757      4.394180
  H      -7.442561     -0.749487      4.456874
  H      -8.364022     -1.217859      3.010782
  H      -9.100278     -2.874063      6.296612
  H      -7.434052     -2.252718      6.346314
  H      -6.486175     -4.386678      6.249455
  H      -7.993772     -4.785603      7.078051
  H      -7.638062     -6.384571      5.205722
  H      -8.990673     -5.326387      4.775127
  H      -7.921789     -6.551449      2.540121
  H     -10.044380     -5.586783      2.711984
  H      -9.412585     -3.936695      2.665371
  H      -9.671090     -5.877563      0.296040
  H     -10.317183     -4.225665      0.400616
  H      -8.035390     -3.284647      0.413500
  H      -7.946530     -4.520281     -0.855138
  H      -6.192712     -4.561547      1.286034
  H      -6.806161     -6.065263      0.602580
  H      -6.133831     -2.979767      3.923089
  H      -7.277605     -3.031059      2.591821
  H      -1.977762    -11.032118      9.559167
  H      -1.287964    -10.252269     10.998786
  H      -0.364498    -10.295285      9.482204
  H      -3.001197     -8.750119      9.928691
  H      -1.396577     -8.014669      9.857624
  H      -1.106659     -8.837778      7.507158
  H      -2.695400     -9.609323      7.570915
  H      -4.520774     -8.250665      8.273829
  H      -4.722692     -7.423651      6.715879
  H      -4.022464     -6.076959      9.381959
  H      -5.570297     -5.993670      8.533231
  H      -4.669295     -4.804212      6.681679
  H      -4.064458     -3.968062      8.101103
  H      -2.146722     -3.025974      6.687054
  H      -2.122033     -4.111348      9.438595
  H      -2.213429     -2.445070      8.877549
  H      -0.009450     -2.352092      9.838256
  H       0.257971     -4.081985      9.557413
  H       1.597142     -3.031866      7.777807
  H       0.291413     -1.880681      7.420331
  H       0.212051     -4.917114      7.035232
  H      -0.064821     -3.704455      5.775984
  H      -1.881066     -6.070942      8.744684
  H      -0.917420     -6.523056      7.356267
  N      -4.342184     -2.931919      5.268337
  N      -4.525375     -2.042648      5.976743
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499635079314
  N      -3.181884     -3.569954      2.540301
  C      -3.035098     -4.477034      1.391824
  C      -2.460729     -5.799830      1.856279
  N      -3.237786     -6.305042      3.013198
  C      -4.452933     -7.052993      2.609182
  C      -5.533686     -6.798771      3.648717
  N      -5.726234     -5.345576      3.784366
  Mo     -3.946159     -4.469108      4.158121
  N      -2.653176     -5.277937      5.483860
  C      -1.651052     -6.133248      4.843695
  C      -2.382607     -7.096367      3.928035
  H      -1.072571     -6.721278      5.565791
  H      -0.913016     -5.541207      4.268531
  H      -3.026988     -7.730087      4.551936
  H      -1.697680     -7.742271      3.348345
  H      -6.454090     -7.314124      3.337288
  H      -5.240774     -7.257105      4.612013
  H      -4.791196     -6.661909      1.640733
  H      -4.219883     -8.126691      2.491685
  H      -2.365825     -4.077078      0.620060
  H      -4.004343     -4.639624      0.882269
  H      -1.427677     -5.636169      2.194023
  H      -2.444911     -6.551077      1.045681
  C      -1.443829     -0.624861     -3.305600
  C      -2.020469     -0.541505     -1.893803
  C      -2.652872     -1.876405     -1.465609
  N      -3.253577     -1.945510     -0.139714
  C      -4.451543     -1.134308      0.024673
  C      -5.107478     -1.459379      1.359613
  C      -4.119480     -1.240946      2.499123
  C      -2.856040     -2.116281      2.341507
  C      -1.811598     -1.751499      3.429690
  C      -1.466659     -0.269671      3.663039
  C      -0.219412     -0.353825      4.547844
  C       0.607713     -1.477527      3.899948
  C      -0.433180     -2.451885      3.291150
  C      -2.292206     -1.773923      0.942917
  C      -9.738208      0.788697      4.160596
  C      -9.580139     -0.648027      4.655456
  C      -8.332358     -1.307313      4.074472
  N      -8.204463     -2.724450      4.395915
  C      -8.098375     -2.967132      5.840844
  C      -7.575478     -4.379592      6.130561
  C      -7.907280     -5.323700      4.982318
  C      -7.141638     -4.889973      3.707244
  C      -7.857815     -5.462951      2.444270
  C      -9.309483     -4.953289      2.238994
  C      -9.495928     -4.904753      0.718013
  C      -8.137930     -4.396974      0.222446
  C      -7.125105     -5.144158      1.107597
  C      -7.136417     -3.345333      3.623642
  C      -1.280053    -10.221657      9.784939
  C      -1.930074     -8.889735      9.416268
  C      -2.128918     -8.752229      7.897623
  N      -2.751673     -7.527608      7.418004
  C      -4.185213     -7.394189      7.730956
  C      -4.486647     -6.064302      8.413568
  C      -4.007058     -4.906399      7.539503
  C      -2.562226     -5.089235      6.967180
  C      -1.702735     -3.832702      7.287689
  C      -1.688425     -3.376383      8.783524
  C      -0.208220     -3.151889      9.152152
  C       0.478685     -2.901573      7.803978
  C      -0.212741     -3.912799      6.885365
  C      -1.970724     -6.327747      7.674007
  H      -0.987674      0.326212     -3.615429
  H      -2.226764     -0.874843     -4.038543
  H      -0.668698     -1.404409     -3.372117
  H      -2.777597      0.257775     -1.847741
  H      -1.226021     -0.262005     -1.183323
  H      -3.433236     -2.149359     -2.198049
  H      -1.879610     -2.665307     -1.521813
  H      -4.230542     -0.041103     -0.010132
  H      -5.130735     -1.355080     -0.814808
  H      -5.999885     -0.829821      1.501835
  H      -5.439008     -2.508945      1.355401
  H      -3.809646     -0.182076      2.496764
  H      -4.588318     -1.430252      3.470198
  H      -2.257247     -2.110839      4.370075
  H      -1.217006      0.238871      2.715883
  H      -2.288476      0.285484      4.135012
  H       0.329751      0.595786      4.625434
  H      -0.520405     -0.644927      5.568033
  H       1.239910     -1.055586      3.103308
  H       1.282150     -1.969962      4.615354
  H      -0.446920     -3.418837      3.810773
  H      -0.187758     -2.671839      2.243157
  H      -1.409471     -2.386173      0.704524
  H      -1.926769     -0.726507      1.006677
  H      -8.863450      1.399266      4.432218
  H      -9.838960      0.823141      3.064740
  H     -10.627306      1.267962      4.593805
  H      -9.530889     -0.652788      5.755490
  H     -10.461705     -1.248028      4.375371
  H      -7.432067     -0.739456      4.409201
  H      -8.364113     -1.220372      2.974614
  H      -9.100836     -2.840402      6.279588
  H      -7.435302     -2.216720      6.322737
  H      -6.484076     -4.349623      6.248315
  H      -7.990402     -4.740863      7.082991
  H      -7.636539     -6.361534      5.229659
  H      -8.990592     -5.308818      4.789240
  H      -7.923462     -6.556256      2.558568
  H     -10.048226     -5.596755      2.737282
  H      -9.423902     -3.944789      2.665392
  H      -9.680911     -5.918273      0.322618
  H     -10.339947     -4.270385      0.409187
  H      -8.066044     -3.311198      0.403212
  H      -7.972013     -4.560020     -0.852301
  H      -6.211182     -4.560235      1.284623
  H      -6.809764     -6.077485      0.617066
  H      -6.134170     -2.972748      3.911619
  H      -7.275093     -3.036997      2.578101
  H      -1.900200    -11.069742      9.454919
  H      -1.134873    -10.317325     10.870428
  H      -0.294048    -10.328127      9.306168
  H      -2.903643     -8.798388      9.927328
  H      -1.306450     -8.057418      9.780239
  H      -1.143134     -8.843723      7.404269
  H      -2.732895     -9.603170      7.536662
  H      -4.511223     -8.233494      8.366947
  H      -4.775162     -7.452889      6.794443
  H      -4.010446     -6.039498      9.407530
  H      -5.571075     -5.972297      8.581749
  H      -4.687696     -4.833741      6.682260
  H      -4.093481     -3.954629      8.079222
  H      -2.153763     -3.022313      6.697424
  H      -2.167047     -4.106389      9.451245
  H      -2.257658     -2.441093      8.886977
  H      -0.066662     -2.335073      9.874381
  H       0.210335     -4.065539      9.606473
  H       1.571443     -3.021997      7.840705
  H       0.268444     -1.875234      7.458659
  H       0.198595     -4.914226      7.089687
  H      -0.059691     -3.709209      5.818470
  H      -1.887121     -6.070765      8.750542
  H      -0.938408     -6.529055      7.355084
  N      -4.354102     -2.930502      5.276550
  N      -4.545234     -2.053789      5.996971
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499563889706
  N      -3.188861     -3.568127      2.538295
  C      -3.045023     -4.479852      1.392587
  C      -2.472674     -5.802534      1.860710
  N      -3.247340     -6.302724      3.021448
  C      -4.462691     -7.054877      2.625682
  C      -5.539955     -6.793584      3.667643
  N      -5.735914     -5.339667      3.787201
  Mo     -3.956838     -4.460193      4.156794
  N      -2.664170     -5.261671      5.486005
  C      -1.661098     -6.118959      4.850283
  C      -2.390116     -7.088199      3.938962
  H      -1.079594     -6.701473      5.574527
  H      -0.923978     -5.528863      4.272150
  H      -3.032427     -7.721020      4.565792
  H      -1.703526     -7.734402      3.361675
  H      -6.460082     -7.315526      3.366566
  H      -5.239711     -7.239006      4.634756
  H      -4.804508     -6.670905      1.655811
  H      -4.228807     -8.129149      2.515411
  H      -2.375695     -4.084039      0.618886
  H      -4.015152     -4.642027      0.884839
  H      -1.438704     -5.638618      2.195468
  H      -2.459886     -6.556738      1.052875
  C      -1.373214     -0.668622     -3.300520
  C      -1.963895     -0.570097     -1.895427
  C      -2.611794     -1.896731     -1.464841
  N      -3.225683     -1.953078     -0.144560
  C      -4.420982     -1.134724      0.004798
  C      -5.093404     -1.453888      1.333198
  C      -4.116905     -1.236903      2.483001
  C      -2.855303     -2.116602      2.339959
  C      -1.823044     -1.753757      3.439698
  C      -1.467036     -0.273081      3.665170
  C      -0.224527     -0.360603      4.556064
  C       0.596704     -1.492160      3.915799
  C      -0.450354     -2.470868      3.326332
  C      -2.274540     -1.780220      0.947007
  C      -9.734207      0.801929      4.128995
  C      -9.573448     -0.627128      4.644744
  C      -8.334585     -1.298313      4.059249
  N      -8.210015     -2.713195      4.392713
  C      -8.098355     -2.944189      5.839405
  C      -7.571274     -4.353374      6.137648
  C      -7.908442     -5.307353      4.998811
  C      -7.150655     -4.883788      3.715756
  C      -7.875307     -5.461265      2.459746
  C      -9.328995     -4.955610      2.261264
  C      -9.526836     -4.923974      0.741520
  C      -8.175357     -4.412564      0.232125
  C      -7.151578     -5.145792      1.116852
  C      -7.143365     -3.339800      3.623397
  C      -1.143662    -10.269526      9.600178
  C      -1.824473     -8.930871      9.322714
  C      -2.142966     -8.751172      7.829599
  N      -2.789484     -7.510358      7.434073
  C      -4.203077     -7.388896      7.830515
  C      -4.485269     -6.032104      8.466770
  C      -4.035579     -4.907938      7.536278
  C      -2.585549     -5.079281      6.971177
  C      -1.735524     -3.819808      7.304061
  C      -1.740897     -3.367616      8.801236
  C      -0.267095     -3.122935      9.183853
  C       0.431035     -2.869354      7.841835
  C      -0.240344     -3.890778      6.919656
  C      -1.994191     -6.318923      7.676694
  H      -0.904883      0.275955     -3.612095
  H      -2.150798     -0.916807     -4.039609
  H      -0.604778     -1.455624     -3.353361
  H      -2.714766      0.235620     -1.862947
  H      -1.174621     -0.292008     -1.178727
  H      -3.387263     -2.168223     -2.203078
  H      -1.844590     -2.692389     -1.508959
  H      -4.192867     -0.042902     -0.029838
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  H      -5.429217     -2.502220      1.327073
  H      -3.804280     -0.178784      2.482260
  H      -4.595847     -1.423665      3.450034
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  H      -1.208251      0.227419      2.716258
  H      -2.287144      0.291573      4.128729
  H       0.330238      0.585930      4.631509
  H      -0.531312     -0.645436      5.576320
  H       1.222329     -1.078943      3.109383
  H       1.276274     -1.978136      4.630698
  H      -0.476852     -3.421998      3.873825
  H      -0.202637     -2.724865      2.286673
  H      -1.391201     -2.396649      0.721473
  H      -1.906671     -0.733612      1.009580
  H      -8.853638      1.414077      4.377546
  H      -9.851053      0.819009      3.034310
  H     -10.615342      1.291348      4.567122
  H      -9.510953     -0.615060      5.744068
  H     -10.460042     -1.228852      4.384794
  H      -7.427957     -0.732092      4.379891
  H      -8.375076     -1.221608      2.958818
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  H      -7.434758     -2.189416      6.312903
  H      -6.479263     -4.320185      6.250254
  H      -7.981252     -4.707714      7.094837
  H      -7.635665     -6.342751      5.254191
  H      -8.992933     -5.294015      4.812421
  H      -7.939305     -6.554433      2.577153
  H     -10.062721     -5.594701      2.772520
  H      -9.442153     -3.942451      2.677089
  H      -9.707948     -5.942675      0.357672
  H     -10.376932     -4.298171      0.431807
  H      -8.109606     -3.324960      0.403936
  H      -8.015723     -4.583368     -0.842331
  H      -6.242703     -4.551252      1.285341
  H      -6.830238     -6.079157      0.630622
  H      -6.140816     -2.964603      3.908246
  H      -7.282637     -3.037675      2.576204
  H      -1.785703    -11.110938      9.295874
  H      -0.913274    -10.395677     10.667626
  H      -0.198054    -10.357511      9.042761
  H      -2.752788     -8.859403      9.915101
  H      -1.175200     -8.105956      9.657657
  H      -1.199385     -8.836398      7.257972
  H      -2.780283     -9.587605      7.493179
  H      -4.474068     -8.197836      8.529728
  H      -4.852479     -7.506402      6.939656
  H      -3.981423     -5.967143      9.445123
  H      -5.564675     -5.935929      8.662393
  H      -4.719614     -4.892077      6.678287
  H      -4.145338     -3.933832      8.029616
  H      -2.183413     -3.009554      6.710715
  H      -2.214649     -4.107089      9.461999
  H      -2.325042     -2.441268      8.902700
  H      -0.143159     -2.301583      9.904370
  H       0.158607     -4.029407      9.646052
  H       1.524645     -2.978089      7.890487
  H       0.213270     -1.846497      7.490763
  H       0.176095     -4.888009      7.134368
  H      -0.077088     -3.691171      5.853427
  H      -1.889141     -6.058815      8.750895
  H      -0.969361     -6.531358      7.342809
  N      -4.374587     -2.926205      5.276128
  N      -4.577619     -2.066100      6.011396
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499669381563
  N      -3.178333     -3.574145      2.522100
  C      -3.035256     -4.489378      1.379698
  C      -2.464598     -5.810823      1.851710
  N      -3.240836     -6.306116      3.013483
  C      -4.458421     -7.054715      2.618272
  C      -5.534254     -6.791345      3.660849
  N      -5.725542     -5.336864      3.784148
  Mo     -3.943677     -4.460159      4.146328
  N      -2.649099     -5.260857      5.475148
  C      -1.650616     -6.124160      4.840267
  C      -2.385704     -7.092092      3.932609
  H      -1.071948     -6.707720      5.565790
  H      -0.911850     -5.538637      4.259423
  H      -3.030447     -7.720385      4.561507
  H      -1.703006     -7.743584      3.356643
  H      -6.456455     -7.309268      3.359274
  H      -5.236011     -7.240585      4.626900
  H      -4.799829     -6.669497      1.648606
  H      -4.227382     -8.129504      2.507113
  H      -2.366141     -4.096573      0.604151
  H      -4.005310     -4.652925      0.872066
  H      -1.430138     -5.649267      2.185952
  H      -2.453235     -6.567127      1.045797
  C      -1.394711     -0.652632     -3.323822
  C      -1.989704     -0.561951     -1.920059
  C      -2.623966     -1.895709     -1.490975
  N      -3.231988     -1.960395     -0.168266
  C      -4.429690     -1.147173     -0.012647
  C      -5.093285     -1.467480      1.319780
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  C      -1.811126     -1.754083      3.409756
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  C      -0.224970     -0.352005      4.531748
  C       0.605529     -1.479255      3.894126
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  C      -2.275928     -1.787215      0.918939
  C      -9.761702      0.781635      4.212509
  C      -9.594342     -0.657441      4.697294
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  C      -8.088169     -2.973679      5.867791
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  C      -7.901832     -5.323923      4.990461
  C      -7.141124     -4.880847      3.715513
  C      -7.862677     -5.444697      2.451560
  C      -9.310197     -4.921905      2.249987
  C      -9.497342     -4.862265      0.729434
  C      -8.134749     -4.365373      0.235295
  C      -7.128958     -5.128286      1.114846
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  N      -2.748903     -7.529220      7.411116
  C      -4.177195     -7.416497      7.756083
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  C      -4.029886     -4.927740      7.520505
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  C      -1.736247     -3.822199      7.304309
  C      -1.734417     -3.387843      8.806653
  C      -0.259463     -3.139569      9.182677
  C       0.427243     -2.861543      7.839938
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  C      -1.976330     -6.322923      7.665220
  H      -0.939002      0.298180     -3.634995
  H      -2.166686     -0.912146     -4.064987
  H      -0.615170     -1.428771     -3.374287
  H      -2.749468      0.235388     -1.888295
  H      -1.205102     -0.275767     -1.201274
  H      -3.399765     -2.171625     -2.227140
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  H      -4.207077     -0.054347     -0.049024
  H      -5.104713     -1.369445     -0.855189
  H      -5.986986     -0.838061      1.454986
  H      -5.423677     -2.517292      1.318291
  H      -3.799432     -0.185791      2.457142
  H      -4.584556     -1.428037      3.433393
  H      -2.263434     -2.110124      4.348631
  H      -1.211866      0.233035      2.691597
  H      -2.291416      0.286022      4.104313
  H       0.324369      0.597655      4.607810
  H      -0.531979     -0.637961      5.551558
  H       1.244023     -1.061334      3.100464
  H       1.274030     -1.969536      4.616495
  H      -0.449082     -3.420507      3.804819
  H      -0.180475     -2.678559      2.236446
  H      -1.393840     -2.403402      0.688257
  H      -1.907468     -0.740687      0.980210
  H      -8.892711      1.397032      4.491843
  H      -9.858706      0.823153      3.116580
  H     -10.656210      1.250716      4.646079
  H      -9.547033     -0.669353      5.797349
  H     -10.471208     -1.261673      4.411410
  H      -7.444964     -0.732220      4.451979
  H      -8.373220     -1.210674      3.013786
  H      -9.087384     -2.847326      6.313900
  H      -7.420500     -2.227137      6.349316
  H      -6.473859     -4.361190      6.259929
  H      -7.978191     -4.757778      7.095811
  H      -7.630087     -6.363540      5.229298
  H      -8.985863     -5.307722      4.801562
  H      -7.937196     -6.537651      2.562913
  H     -10.053943     -5.562492      2.744530
  H      -9.415742     -3.915136      2.682776
  H      -9.693107     -5.871431      0.328214
  H     -10.335128     -4.217620      0.425093
  H      -8.051618     -3.281386      0.422075
  H      -7.971657     -4.523976     -0.840504
  H      -6.207358     -4.556581      1.292148
  H      -6.826706     -6.063159      0.619005
  H      -6.134860     -2.962711      3.928370
  H      -7.281969     -3.019037      2.601052
  H      -1.864615    -11.082653      9.406849
  H      -1.106089    -10.341338     10.831989
  H      -0.263175    -10.329302      9.268939
  H      -2.882692     -8.821358      9.901747
  H      -1.289488     -8.070611      9.767309
  H      -1.117600     -8.818260      7.383260
  H      -2.694444     -9.605875      7.502865
  H      -4.469197     -8.245711      8.421722
  H      -4.792529     -7.513149      6.839423
  H      -4.006850     -6.029124      9.406138
  H      -5.573220     -5.995982      8.590468
  H      -4.707048     -4.887052      6.658011
  H      -4.141990     -3.968070      8.041147
  H      -2.196845     -3.009695      6.724377
  H      -2.198913     -4.137852      9.462000
  H      -2.323283     -2.466314      8.923470
  H      -0.135463     -2.328286      9.914446
  H       0.174681     -4.050346      9.628132
  H       1.521915     -2.963263      7.879168
  H       0.200279     -1.835017      7.505923
  H       0.183689     -4.870237      7.100993
  H      -0.090169     -3.654575      5.843005
  H      -1.891389     -6.066564      8.741768
  H      -0.943729     -6.517410      7.344215
  N      -4.346514     -2.912375      5.255977
  N      -4.536451     -2.033456      5.973793
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499468603028
  N      -3.185400     -3.567052      2.539015
  C      -3.052660     -4.478426      1.392460
  C      -2.474802     -5.800372      1.855798
  N      -3.235948     -6.299123      3.026318
  C      -4.456020     -7.051398      2.646201
  C      -5.520226     -6.791313      3.701847
  N      -5.714560     -5.337381      3.826451
  Mo     -3.930592     -4.456807      4.169750
  N      -2.620088     -5.256159      5.483051
  C      -1.625831     -6.114640      4.835180
  C      -2.367570     -7.083708      3.934061
  H      -1.036169     -6.697910      5.551769
  H      -0.895860     -5.525308      4.246961
  H      -3.003305     -7.715250      4.569068
  H      -1.688942     -7.731583      3.348976
  H      -6.444588     -7.312121      3.411299
  H      -5.208585     -7.238704      4.664576
  H      -4.810234     -6.667154      1.680789
  H      -4.223089     -8.125508      2.532053
  H      -2.391411     -4.082293      0.611737
  H      -4.027723     -4.641767      0.894234
  H      -1.436694     -5.637184      2.178316
  H      -2.471507     -6.555426      1.048506
  C      -1.467488     -0.580568     -3.299969
  C      -2.038066     -0.510970     -1.884993
  C      -2.673525     -1.848264     -1.468616
  N      -3.268332     -1.927888     -0.140873
  C      -4.461016     -1.111953      0.036166
  C      -5.111934     -1.445120      1.371529
  C      -4.118153     -1.237166      2.507696
  C      -2.857602     -2.114304      2.338281
  C      -1.807506     -1.754650      3.422757
  C      -1.468273     -0.273626      3.668655
  C      -0.214236     -0.360870      4.543500
  C       0.613813     -1.472805      3.876997
  C      -0.426582     -2.446854      3.267728
  C      -2.300346     -1.769294      0.937671
  C      -9.785423      0.774977      4.033844
  C      -9.617679     -0.648026      4.564039
  C      -8.355818     -1.306488      4.013429
  N      -8.219331     -2.715416      4.365326
  C      -8.136649     -2.929022      5.816353
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  C      -7.906705     -5.300896      5.008817
  C      -7.130293     -4.884468      3.734256
  C      -7.834983     -5.479947      2.475599
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  C      -7.105905     -5.161491      1.136660
  C      -7.132018     -3.341573      3.624826
  C      -1.305209    -10.298044      9.676963
  C      -1.920010     -8.935883      9.361731
  C      -2.177952     -8.759932      7.855736
  N      -2.792792     -7.510890      7.431567
  C      -4.205551     -7.355716      7.821851
  C      -4.462374     -5.991668      8.454231
  C      -3.980392     -4.875432      7.529049
  C      -2.533981     -5.081215      6.968201
  C      -1.652841     -3.843729      7.302449
  C      -1.669812     -3.373652      8.793753
  C      -0.195862     -3.173840      9.199845
  C       0.533631     -2.957710      7.868130
  C      -0.154679     -3.965614      6.944179
  C      -1.972610     -6.334801      7.673667
  H      -1.009303      0.372300     -3.601208
  H      -2.254215     -0.819768     -4.032607
  H      -0.695345     -1.362164     -3.378037
  H      -2.792065      0.290610     -1.826383
  H      -1.239455     -0.242545     -1.174752
  H      -3.458006     -2.110928     -2.200623
  H      -1.902943     -2.639177     -1.535701
  H      -4.234454     -0.019761      0.009503
  H      -5.145306     -1.322065     -0.801673
  H      -6.002106     -0.815040      1.522468
  H      -5.445631     -2.493755      1.361188
  H      -3.805722     -0.179180      2.511364
  H      -4.582977     -1.432694      3.479812
  H      -2.244543     -2.126205      4.362318
  H      -1.228071      0.245836      2.725140
  H      -2.289430      0.272571      4.152030
  H       0.330371      0.590689      4.627780
  H      -0.505923     -0.665127      5.562468
  H       1.236208     -1.038563      3.079285
  H       1.297028     -1.969090      4.581566
  H      -0.431282     -3.417655      3.780076
  H      -0.188757     -2.658049      2.216286
  H      -1.423554     -2.386681      0.691378
  H      -1.926569     -0.725122      1.004050
  H      -8.920145      1.401223      4.300281
  H      -9.874667      0.782434      2.936360
  H     -10.684114      1.254638      4.446193
  H      -9.581937     -0.626744      5.664461
  H     -10.488999     -1.264313      4.287327
  H      -7.465720     -0.722911      4.348259
  H      -8.373751     -1.242292      2.911702
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  H      -6.515172     -4.285700      6.278648
  H      -8.030876     -4.676450      7.095135
  H      -7.626631     -6.329930      5.281260
  H      -8.987411     -5.304422      4.800965
  H      -7.883035     -6.573236      2.599582
  H     -10.023182     -5.644042      2.769355
  H      -9.424042     -3.983658      2.678924
  H      -9.647887     -5.986875      0.357899
  H     -10.334412     -4.349324      0.426157
  H      -8.076913     -3.352430      0.411365
  H      -7.960545     -4.613227     -0.830291
  H      -6.202610     -4.559965      1.308592
  H      -6.773701     -6.094028      0.655804
  H      -6.138619     -2.957826      3.926816
  H      -7.251353     -3.051715      2.571669
  H      -1.970330    -11.115960      9.359037
  H      -1.116545    -10.420772     10.753068
  H      -0.345833    -10.430493      9.152842
  H      -2.866706     -8.817803      9.914911
  H      -1.250297     -8.134649      9.713356
  H      -1.215624     -8.861642      7.320002
  H      -2.815489     -9.589129      7.501335
  H      -4.495064     -8.156723      8.523283
  H      -4.855603     -7.465775      6.930684
  H      -3.965188     -5.937431      9.436594
  H      -5.540766     -5.871160      8.641817
  H      -4.661322     -4.838244      6.668402
  H      -4.066426     -3.901152      8.027454
  H      -2.065053     -3.027618      6.692299
  H      -2.178797     -4.088480      9.455157
  H      -2.224075     -2.427518      8.873939
  H      -0.057401     -2.349586      9.913665
  H       0.190698     -4.088655      9.678860
  H       1.621690     -3.101794      7.937151
  H       0.356368     -1.932211      7.502928
  H       0.226093     -4.973244      7.174966
  H       0.034004     -3.780875      5.879513
  H      -1.865858     -6.077578      8.747988
  H      -0.951679     -6.568890      7.343040
  N      -4.323430     -2.910857      5.283425
  N      -4.509737     -2.034852      6.008027
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499760119952
  N      -3.180544     -3.575218      2.537672
  C      -3.039687     -4.482879      1.389431
  C      -2.470521     -5.808317      1.853298
  N      -3.244484     -6.309010      3.014789
  C      -4.462864     -7.056566      2.619726
  C      -5.537063     -6.796419      3.665200
  N      -5.727837     -5.342277      3.793793
  Mo     -3.945346     -4.468502      4.157512
  N      -2.649404     -5.275337      5.480210
  C      -1.650874     -6.133255      4.838791
  C      -2.387175     -7.098530      3.929108
  H      -1.068013     -6.718974      5.559214
  H      -0.915550     -5.543137      4.258140
  H      -3.030663     -7.729063      4.557230
  H      -1.705250     -7.747639      3.349249
  H      -6.460240     -7.312809      3.363459
  H      -5.237189     -7.248562      4.629322
  H      -4.805955     -6.668317      1.651921
  H      -4.231926     -8.131001      2.504629
  H      -2.370158     -4.085392      0.616212
  H      -4.010285     -4.641835      0.881286
  H      -1.434866     -5.650428      2.185853
  H      -2.462371     -6.560241      1.043203
  C      -1.417937     -0.604386     -3.291062
  C      -2.004216     -0.530587     -1.882617
  C      -2.638466     -1.868502     -1.466481
  N      -3.243725     -1.945828     -0.143250
  C      -4.440615     -1.133235      0.020946
  C      -5.101257     -1.462642      1.352404
  C      -4.116533     -1.246627      2.495182
  C      -2.852575     -2.122108      2.339701
  C      -1.811112     -1.757276      3.431911
  C      -1.470233     -0.275067      3.669730
  C      -0.224595     -0.357518      4.557124
  C       0.606869     -1.477637      3.908541
  C      -0.430398     -2.454500      3.297214
  C      -2.284707     -1.781294      0.942559
  C      -9.751988      0.788602      4.123426
  C      -9.588918     -0.643794      4.629093
  C      -8.336467     -1.301936      4.056265
  N      -8.204847     -2.716251      4.387237
  C      -8.099074     -2.949035      5.833758
  C      -7.579881     -4.361238      6.132967
  C      -7.910199     -5.311494      4.988929
  C      -7.142246     -4.885416      3.712460
  C      -7.856140     -5.465533      2.451040
  C      -9.314339     -4.972145      2.251029
  C      -9.505774     -4.919196      0.730721
  C      -8.154449     -4.396082      0.233073
  C      -7.131985     -5.137076      1.112041
  C      -7.134978     -3.341288      3.620812
  C      -1.251144    -10.253178      9.732490
  C      -1.887930     -8.906930      9.393480
  C      -2.136768     -8.756903      7.883089
  N      -2.773785     -7.526160      7.436803
  C      -4.192681     -7.394988      7.814300
  C      -4.479628     -6.037621      8.448023
  C      -4.016863     -4.911421      7.525589
  C      -2.567211     -5.092593      6.963909
  C      -1.710055     -3.835693      7.287598
  C      -1.694011     -3.381160      8.783602
  C      -0.214066     -3.141626      9.145146
  C       0.466382     -2.891909      7.793407
  C      -0.221363     -3.911332      6.881397
  C      -1.979111     -6.330930      7.673776
  H      -0.961661      0.349317     -3.592338
  H      -2.195235     -0.851741     -4.031132
  H      -0.640654     -1.382132     -3.356539
  H      -2.762233      0.267970     -1.835997
  H      -1.214561     -0.255370     -1.164967
  H      -3.415993     -2.135924     -2.203670
  H      -1.865188     -2.656927     -1.524885
  H      -4.217698     -0.040354     -0.008240
  H      -5.117431     -1.349034     -0.821603
  H      -5.994594     -0.834383      1.493512
  H      -5.431945     -2.512498      1.344317
  H      -3.806389     -0.187886      2.496195
  H      -4.588238     -1.438313      3.464470
  H      -2.259038     -2.119572      4.369824
  H      -1.220019      0.236353      2.724211
  H      -2.294449      0.276901      4.141328
  H       0.321985      0.593385      4.637603
  H      -0.526725     -0.651485      5.576271
  H       1.239014     -1.052535      3.113375
  H       1.281762     -1.968821      4.624326
  H      -0.443094     -3.421281      3.817273
  H      -0.181952     -2.674342      2.249865
  H      -1.405421     -2.398837      0.705507
  H      -1.912852     -0.736372      1.008441
  H      -8.881278      1.405210      4.393836
  H      -9.848887      0.814477      3.027106
  H     -10.644869      1.266604      4.550004
  H      -9.543184     -0.640163      5.729204
  H     -10.466670     -1.249906      4.350571
  H      -7.439577     -0.728042      4.389740
  H      -8.365882     -1.222489      2.955821
  H      -9.101282     -2.816158      6.271751
  H      -7.433568     -2.196714      6.310217
  H      -6.488707     -4.333104      6.254578
  H      -7.998839     -4.716562      7.085870
  H      -7.640090     -6.347909      5.242991
  H      -8.993195     -5.297786      4.793840
  H      -7.907984     -6.559713      2.564422
  H     -10.044261     -5.626284      2.748380
  H      -9.439043     -3.967002      2.682101
  H      -9.682037     -5.932807      0.331610
  H     -10.356894     -4.291918      0.427019
  H      -8.092321     -3.310310      0.417632
  H      -7.990185     -4.553413     -0.842778
  H      -6.221516     -4.547061      1.286008
  H      -6.812288     -6.066788      0.617421
  H      -6.133430     -2.968663      3.910887
  H      -7.269048     -3.037538      2.573226
  H      -1.898807    -11.087470      9.420846
  H      -1.068751    -10.357221     10.811582
  H      -0.285406    -10.375480      9.217583
  H      -2.841511     -8.798213      9.936602
  H      -1.236031     -8.088746      9.739732
  H      -1.168475     -8.845796      7.356479
  H      -2.754723     -9.603904      7.535859
  H      -4.476165     -8.203902      8.508752
  H      -4.830637     -7.511506      6.915501
  H      -3.986983     -5.974373      9.431958
  H      -5.560821     -5.939015      8.632045
  H      -4.698865     -4.884129      6.665505
  H      -4.119274     -3.940011      8.026439
  H      -2.163432     -3.024733      6.700020
  H      -2.160353     -4.117402      9.452957
  H      -2.273247     -2.452707      8.891590
  H      -0.077009     -2.320190      9.862790
  H       0.213997     -4.049249      9.602345
  H       1.559999     -3.004490      7.826821
  H       0.247770     -1.868600      7.444205
  H       0.195674     -4.909621      7.089608
  H      -0.072393     -3.711972      5.813053
  H      -1.878561     -6.067099      8.747098
  H      -0.953349     -6.544630      7.343828
  N      -4.345351     -2.924604      5.273173
  N      -4.536051     -2.047924      5.995388
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499481233109
  N      -3.200331     -3.565909      2.529377
  C      -3.072403     -4.482130      1.385972
  C      -2.498054     -5.804577      1.851973
  N      -3.257162     -6.297725      3.026358
  C      -4.476952     -7.054413      2.653282
  C      -5.539165     -6.785207      3.708822
  N      -5.735736     -5.330090      3.815206
  Mo     -3.953982     -4.448484      4.159813
  N      -2.644685     -5.241363      5.476866
  C      -1.647433     -6.098524      4.833328
  C      -2.386261     -7.075168      3.937881
  H      -1.053043     -6.674053      5.552691
  H      -0.921298     -5.508816      4.241104
  H      -3.019357     -7.704977      4.577056
  H      -1.705938     -7.724253      3.356282
  H      -6.462733     -7.312235      3.428500
  H      -5.222505     -7.218817      4.676108
  H      -4.833059     -6.678246      1.685372
  H      -4.243362     -8.129262      2.547990
  H      -2.412333     -4.090354      0.602166
  H      -4.048673     -4.645024      0.890093
  H      -1.458310     -5.644680      2.170319
  H      -2.500069     -6.561956      1.047026
  C      -1.349813     -0.663055     -3.305410
  C      -1.959349     -0.569664     -1.908209
  C      -2.600087     -1.902045     -1.483682
  N      -3.223005     -1.962983     -0.167343
  C      -4.421113     -1.147171     -0.026908
  C      -5.098792     -1.459826      1.300452
  C      -4.127059     -1.232796      2.452218
  C      -2.865563     -2.115039      2.321415
  C      -1.836932     -1.741660      3.421698
  C      -1.485433     -0.258312      3.634867
  C      -0.248885     -0.334114      4.535025
  C       0.578473     -1.473539      3.915956
  C      -0.461862     -2.455433      3.319472
  C      -2.277878     -1.788469      0.929287
  C      -9.761663      0.799697      4.131137
  C      -9.589558     -0.625890      4.652850
  C      -8.343117     -1.289270      4.072315
  N      -8.206409     -2.700318      4.415209
  C      -8.080454     -2.918999      5.862030
  C      -7.555996     -4.327984      6.165990
  C      -7.903137     -5.287702      5.034932
  C      -7.150989     -4.874432      3.745001
  C      -7.881392     -5.461630      2.496499
  C      -9.309263     -4.899900      2.262464
  C      -9.483340     -4.895150      0.739235
  C      -8.101800     -4.461601      0.237836
  C      -7.127660     -5.221651      1.154801
  C      -7.145434     -3.330872      3.641845
  C      -1.170781    -10.302219      9.574975
  C      -1.828959     -8.952942      9.294499
  C      -2.121443     -8.760552      7.796958
  N      -2.776435     -7.521062      7.405283
  C      -4.185951     -7.412372      7.822063
  C      -4.476084     -6.053927      8.451212
  C      -4.034450     -4.927864      7.518888
  C      -2.578586     -5.082941      6.964730
  C      -1.737320     -3.824361      7.320809
  C      -1.760766     -3.385334      8.821221
  C      -0.292134     -3.132743      9.219595
  C       0.418514     -2.868762      7.886190
  C      -0.238619     -3.887718      6.951311
  C      -1.984934     -6.327620      7.658059
  H      -0.888960      0.286525     -3.612896
  H      -2.114360     -0.921948     -4.054229
  H      -0.571530     -1.440693     -3.346724
  H      -2.718100      0.228788     -1.885315
  H      -1.181887     -0.283685     -1.181811
  H      -3.367910     -2.178912     -2.228240
  H      -1.825904     -2.691294     -1.522165
  H      -4.196233     -0.054963     -0.065884
  H      -5.087979     -1.372032     -0.875276
  H      -5.992432     -0.828072      1.423927
  H      -5.431582     -2.508823      1.301136
  H      -3.812932     -0.175312      2.443119
  H      -4.609931     -1.410364      3.418678
  H      -2.302249     -2.081659      4.359589
  H      -1.222115      0.232857      2.682313
  H      -2.309261      0.309535      4.087662
  H       0.304874      0.613553      4.601908
  H      -0.562466     -0.605599      5.556643
  H       1.217755     -1.069634      3.115952
  H       1.245637     -1.954512      4.645815
  H      -0.489358     -3.407529      3.865540
  H      -0.205498     -2.706269      2.281239
  H      -1.395857     -2.409677      0.711220
  H      -1.905848     -0.743022      0.989567
  H      -8.888145      1.421383      4.381959
  H      -9.873296      0.811260      3.035660
  H     -10.649887      1.281862      4.563704
  H      -9.530063     -0.608065      5.752354
  H     -10.469900     -1.237090      4.393119
  H      -7.442453     -0.711533      4.389506
  H      -8.385029     -1.220599      2.971421
  H      -9.076359     -2.782338      6.312209
  H      -7.409030     -2.162436      6.322010
  H      -6.463163     -4.297678      6.270749
  H      -7.960514     -4.675593      7.127866
  H      -7.631359     -6.322116      5.295470
  H      -8.988447     -5.273168      4.854507
  H      -7.993640     -6.546300      2.647979
  H     -10.077422     -5.495067      2.776090
  H      -9.383796     -3.873195      2.653352
  H      -9.708197     -5.912841      0.376558
  H     -10.297854     -4.237007      0.402181
  H      -7.985439     -3.374349      0.383498
  H      -7.935905     -4.666933     -0.829624
  H      -6.189060     -4.673584      1.317244
  H      -6.852907     -6.184439      0.697942
  H      -6.140140     -2.954375      3.915355
  H      -7.292221     -3.034757      2.594198
  H      -1.819002    -11.133184      9.255937
  H      -0.957930    -10.436899     10.644942
  H      -0.218498    -10.399190      9.030805
  H      -2.767317     -8.870121      9.867722
  H      -1.174852     -8.138912      9.646138
  H      -1.167828     -8.828601      7.241204
  H      -2.744802     -9.600166      7.442192
  H      -4.437001     -8.217312      8.534144
  H      -4.848669     -7.549618      6.944158
  H      -3.972739     -5.980706      9.429272
  H      -5.555934     -5.964752      8.647691
  H      -4.714739     -4.921812      6.656702
  H      -4.158338     -3.954434      8.011101
  H      -2.180606     -3.010047      6.729958
  H      -2.233117     -4.134611      9.471818
  H      -2.353924     -2.465291      8.925933
  H      -0.180659     -2.313955      9.944857
  H       0.134166     -4.038618      9.682086
  H       1.512001     -2.972399      7.945559
  H       0.199803     -1.845192      7.538060
  H       0.180200     -4.884420      7.164321
  H      -0.065060     -3.680957      5.888047
  H      -1.881713     -6.078319      8.734671
  H      -0.959868     -6.533972      7.322636
  N      -4.357120     -2.903444      5.272481
  N      -4.553497     -2.031030      5.997104
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499793900100
  N      -3.186197     -3.576901      2.529063
  C      -3.053616     -4.490918      1.384621
  C      -2.482676     -5.814582      1.851068
  N      -3.248393     -6.308830      3.020719
  C      -4.468472     -7.060556      2.639278
  C      -5.535712     -6.792857      3.690198
  N      -5.727920     -5.337649      3.806593
  Mo     -3.944431     -4.461243      4.156643
  N      -2.638094     -5.258218      5.474554
  C      -1.642665     -6.118041      4.831589
  C      -2.383495     -7.091081      3.933866
  H      -1.051647     -6.696473      5.551307
  H      -0.913757     -5.529926      4.241120
  H      -3.021031     -7.718485      4.571020
  H      -1.704606     -7.742861      3.353497
  H      -6.460107     -7.313824      3.400707
  H      -5.227423     -7.235086      4.656279
  H      -4.818462     -6.680025      1.670948
  H      -4.237231     -8.135614      2.531038
  H      -2.389668     -4.098051      0.604607
  H      -4.027558     -4.652273      0.883673
  H      -1.444303     -5.656634      2.174871
  H      -2.481476     -6.570504      1.044748
  C      -1.372567     -0.631090     -3.299986
  C      -1.974575     -0.550696     -1.898764
  C      -2.609981     -1.887951     -1.481640
  N      -3.226144     -1.960231     -0.162804
  C      -4.424808     -1.147486     -0.011375
  C      -5.095223     -1.468681      1.317449
  C      -4.118121     -1.246191      2.465499
  C      -2.855172     -2.125029      2.324096
  C      -1.821720     -1.755196      3.421475
  C      -1.480902     -0.271861      3.651097
  C      -0.241871     -0.349622      4.547835
  C       0.592696     -1.475744      3.913714
  C      -0.441189     -2.455016      3.301196
  C      -2.275464     -1.792106      0.929969
  C      -9.785306      0.776741      4.136485
  C      -9.614827     -0.654834      4.642100
  C      -8.353594     -1.303365      4.076763
  N      -8.214757     -2.717444      4.405536
  C      -8.115049     -2.952534      5.851703
  C      -7.587672     -4.361811      6.149146
  C      -7.910627     -5.311914      5.002786
  C      -7.142901     -4.880486      3.728022
  C      -7.859521     -5.451929      2.464340
  C      -9.312216     -4.942819      2.262995
  C      -9.500187     -4.883143      0.742503
  C      -8.142396     -4.372889      0.248927
  C      -7.129761     -5.128263      1.127015
  C      -7.137615     -3.335668      3.644444
  C      -1.231116    -10.273906      9.673882
  C      -1.870106     -8.923584      9.356207
  C      -2.131289     -8.755525      7.849684
  N      -2.773443     -7.519869      7.424065
  C      -4.187004     -7.394111      7.822491
  C      -4.471264     -6.032487      8.447994
  C      -4.015193     -4.910767      7.516907
  C      -2.562954     -5.085452      6.960123
  C      -1.709116     -3.829995      7.297474
  C      -1.713628     -3.378041      8.794113
  C      -0.238982     -3.134226      9.175055
  C       0.459520     -2.885750      7.832335
  C      -0.215032     -3.906697      6.912221
  C      -1.976402     -6.327006      7.665105
  H      -0.915899      0.322216     -3.602115
  H      -2.140603     -0.885674     -4.046908
  H      -0.592417     -1.406525     -3.351978
  H      -2.735001      0.245944     -1.865040
  H      -1.193696     -0.269079     -1.174244
  H      -3.380859     -2.160579     -2.224393
  H      -1.834311     -2.675087     -1.529914
  H      -4.202352     -0.054623     -0.045211
  H      -5.095490     -1.368526     -0.857631
  H      -5.988812     -0.838612      1.448413
  H      -5.427094     -2.518120      1.314473
  H      -3.806057     -0.188065      2.460826
  H      -4.596238     -1.430042      3.433206
  H      -2.277078     -2.110831      4.358423
  H      -1.223414      0.232397      2.703774
  H      -2.307705      0.284569      4.112682
  H       0.305358      0.601091      4.624999
  H      -0.551579     -0.635503      5.566842
  H       1.231746     -1.057385      3.120805
  H       1.260878     -1.963271      4.638325
  H      -0.458716     -3.418280      3.827618
  H      -0.185726     -2.681869      2.257127
  H      -1.395341     -2.412849      0.703638
  H      -1.902154     -0.747464      0.993747
  H      -8.921041      1.400042      4.413530
  H      -9.874817      0.802705      3.039277
  H     -10.685024      1.247448      4.557507
  H      -9.576514     -0.651505      5.742650
  H     -10.486214     -1.267552      4.357281
  H      -7.462903     -0.723747      4.417392
  H      -8.376444     -1.221872      2.976274
  H      -9.120182     -2.827268      6.284591
  H      -7.457348     -2.197181      6.333320
  H      -6.497127     -4.326025      6.271685
  H      -8.005260     -4.721778      7.100852
  H      -7.635659     -6.347246      5.256166
  H      -8.993288     -5.303522      4.805906
  H      -7.922777     -6.545545      2.575685
  H     -10.049768     -5.591028      2.756852
  H      -9.427253     -3.937568      2.696753
  H      -9.686486     -5.893583      0.339959
  H     -10.344063     -4.245992      0.439048
  H      -8.068971     -3.288458      0.437349
  H      -7.977972     -4.528315     -0.827187
  H      -6.212452     -4.549562      1.303547
  H      -6.821041     -6.060370      0.629858
  H      -6.138300     -2.962005      3.942126
  H      -7.264380     -3.026294      2.597798
  H      -1.881399    -11.104232      9.357210
  H      -1.040173    -10.390986     10.750133
  H      -0.269514    -10.389975      9.149947
  H      -2.819427     -8.820804      9.907580
  H      -1.215254     -8.109714      9.706914
  H      -1.167286     -8.836707      7.314168
  H      -2.751566     -9.598598      7.497436
  H      -4.456120     -8.197011      8.530034
  H      -4.838351     -7.523868      6.935198
  H      -3.973364     -5.961686      9.428898
  H      -5.551539     -5.934689      8.637843
  H      -4.696209     -4.894405      6.655571
  H      -4.125046     -3.936450      8.010798
  H      -2.152914     -3.017591      6.704600
  H      -2.185220     -4.117626      9.456208
  H      -2.298007     -2.452243      8.896904
  H      -0.113366     -2.311098      9.892911
  H       0.184823     -4.040047      9.639775
  H       1.552708     -2.997197      7.880933
  H       0.244915     -1.863196      7.478694
  H       0.199197     -4.904694      7.127711
  H      -0.051406     -3.708740      5.845734
  H      -1.873671     -6.067952      8.739348
  H      -0.951874     -6.541513      7.332824
  N      -4.343179     -2.913227      5.267573
  N      -4.536186     -2.034203      5.986162
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499593257899
  N      -3.195096     -3.569349      2.538618
  C      -3.060412     -4.477744      1.390520
  C      -2.487203     -5.801981      1.853728
  N      -3.251597     -6.300758      3.022683
  C      -4.470693     -7.053026      2.638757
  C      -5.537783     -6.792018      3.691088
  N      -5.731555     -5.337834      3.814861
  Mo     -3.949663     -4.458730      4.164571
  N      -2.644701     -5.258110      5.481892
  C      -1.647429     -6.114961      4.837559
  C      -2.385829     -7.084996      3.934052
  H      -1.058560     -6.696976      5.556417
  H      -0.916880     -5.524419      4.251425
  H      -3.023409     -7.715882      4.567761
  H      -1.705111     -7.733104      3.351605
  H      -6.462058     -7.311938      3.398313
  H      -5.229422     -7.239087      4.654900
  H      -4.821681     -6.668636      1.672149
  H      -4.237819     -8.127199      2.525320
  H      -2.395659     -4.080647      0.613046
  H      -4.033735     -4.638517      0.888221
  H      -1.449123     -5.642780      2.177990
  H      -2.484519     -6.555849      1.045428
  C      -1.422879     -0.554289     -3.272262
  C      -1.997509     -0.491555     -1.858344
  C      -2.656245     -1.822640     -1.458798
  N      -3.254185     -1.908415     -0.132593
  C      -4.434118     -1.075333      0.050657
  C      -5.091845     -1.410032      1.382055
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  C      -2.846980     -2.120358      2.347032
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  C      -1.428884     -0.307339      3.688841
  C      -0.178103     -0.418682      4.565922
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  C      -0.420258     -2.494378      3.277510
  C      -2.284182     -1.777586      0.948165
  C      -9.779432      0.783553      4.027466
  C      -9.604079     -0.634490      4.568195
  C      -8.354559     -1.301587      3.999268
  N      -8.213514     -2.706379      4.364398
  C      -8.096221     -2.903474      5.815448
  C      -7.568654     -4.305991      6.144890
  C      -7.904296     -5.285408      5.027061
  C      -7.147608     -4.887166      3.734775
  C      -7.866019     -5.502695      2.493009
  C      -9.322089     -5.008642      2.278841
  C      -9.513546     -4.997511      0.757574
  C      -8.159098     -4.497344      0.245054
  C      -7.141633     -5.220464      1.143954
  C      -7.146094     -3.345894      3.606019
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  C      -2.139698     -8.752937      7.850453
  N      -2.778134     -7.515237      7.425112
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  C      -4.482330     -6.030304      8.443878
  C      -4.019461     -4.903722      7.522612
  C      -2.567347     -5.081449      6.965919
  C      -1.712711     -3.824736      7.297344
  C      -1.695890     -3.380569      8.796265
  C      -0.215950     -3.138681      9.157080
  C       0.461719     -2.878044      7.805998
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  C      -1.981371     -6.323237      7.671356
  H      -0.949097      0.394604     -3.561265
  H      -2.210410     -0.772898     -4.010755
  H      -0.662280     -1.346831     -3.356295
  H      -2.738586      0.321581     -1.793337
  H      -1.197301     -0.244524     -1.142067
  H      -3.444033     -2.061920     -2.194305
  H      -1.900116     -2.625655     -1.534915
  H      -4.190869      0.013429      0.034463
  H      -5.120344     -1.266741     -0.790128
  H      -5.972880     -0.767834      1.537130
  H      -5.442256     -2.453467      1.362214
  H      -3.767954     -0.172804      2.533814
  H      -4.565458     -1.422490      3.490538
  H      -2.234104     -2.150961      4.370991
  H      -1.178777      0.213853      2.748605
  H      -2.242284      0.248648      4.174475
  H       0.381402      0.523848      4.656555
  H      -0.477039     -0.723980      5.582804
  H       1.265976     -1.111295      3.100912
  H       1.308038     -2.049570      4.598480
  H      -0.441334     -3.468478      3.783374
  H      -0.182753     -2.701583      2.224941
  H      -1.420870     -2.411810      0.696998
  H      -1.888397     -0.742192      1.022486
  H      -8.908936      1.410592      4.272441
  H      -9.888129      0.780507      2.932184
  H     -10.669834      1.268483      4.451035
  H      -9.546619     -0.602105      5.667146
  H     -10.481628     -1.251625      4.314881
  H      -7.457141     -0.715380      4.308990
  H      -8.395483     -1.249897      2.897546
  H      -9.095760     -2.764215      6.258144
  H      -7.430037     -2.136819      6.268448
  H      -6.476458     -4.270991      6.257597
  H      -7.978965     -4.639186      7.109522
  H      -7.628062     -6.314317      5.304170
  H      -8.988907     -5.280867      4.840098
  H      -7.922244     -6.592623      2.641036
  H     -10.055059     -5.644882      2.794578
  H      -9.441625     -3.991174      2.681266
  H      -9.696382     -6.020780      0.387114
  H     -10.360710     -4.373549      0.436638
  H      -8.088869     -3.407252      0.399040
  H      -7.996256     -4.685839     -0.825978
  H      -6.225333     -4.634240      1.298589
  H      -6.831293     -6.167533      0.676976
  H      -6.144884     -2.964647      3.884427
  H      -7.285964     -3.067606      2.552067
  H      -1.900787    -11.102491      9.360315
  H      -1.054762    -10.391576     10.751572
  H      -0.286064    -10.395656      9.150410
  H      -2.828965     -8.814588      9.907888
  H      -1.221831     -8.110371      9.707736
  H      -1.175727     -8.836614      7.315353
  H      -2.762410     -9.594186      7.497811
  H      -4.473520     -8.195285      8.510975
  H      -4.837122     -7.509499      6.916600
  H      -3.990865     -5.966141      9.428229
  H      -5.563697     -5.932151      8.627026
  H      -4.699565     -4.878210      6.660787
  H      -4.125961     -3.932711      8.023335
  H      -2.168900     -3.010681      6.716151
  H      -2.158386     -4.122895      9.461617
  H      -2.278018     -2.454762      8.911369
  H      -0.080281     -2.321446      9.879842
  H       0.215605     -4.047909      9.607733
  H       1.555737     -2.987662      7.837047
  H       0.239578     -1.853116      7.463901
  H       0.195668     -4.891816      7.089148
  H      -0.077967     -3.685780      5.820976
  H      -1.881270     -6.065946      8.746330
  H      -0.955936     -6.536847      7.340510
  N      -4.345987     -2.910460      5.275207
  N      -4.534562     -2.028791      5.992229
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499766295417
  N      -3.177555     -3.571782      2.535214
  C      -3.044957     -4.482108      1.388055
  C      -2.475461     -5.807718      1.850903
  N      -3.242811     -6.304496      3.018613
  C      -4.464277     -7.052541      2.634134
  C      -5.530615     -6.787620      3.686532
  N      -5.720796     -5.332669      3.808821
  Mo     -3.936161     -4.459799      4.160527
  N      -2.631677     -5.262807      5.476050
  C      -1.637590     -6.122572      4.831122
  C      -2.380011     -7.091434      3.930004
  H      -1.048101     -6.704370      5.549499
  H      -0.907247     -5.534115      4.242815
  H      -3.019292     -7.719012      4.565252
  H      -1.702242     -7.743008      3.347988
  H      -6.456087     -7.305795      3.395102
  H      -5.222852     -7.234193      4.650769
  H      -4.813814     -6.666983      1.667494
  H      -4.235041     -8.127517      2.520930
  H      -2.380242     -4.086947      0.609683
  H      -4.018776     -4.641256      0.886049
  H      -1.437144     -5.651847      2.175991
  H      -2.474386     -6.561298      1.042359
  C      -1.375590     -0.601707     -3.287129
  C      -1.981069     -0.531520     -1.886889
  C      -2.605718     -1.875655     -1.475710
  N      -3.225795     -1.956756     -0.159202
  C      -4.432376     -1.155241     -0.011432
  C      -5.103865     -1.483352      1.314927
  C      -4.133089     -1.251303      2.466396
  C      -2.860307     -2.117034      2.329701
  C      -1.833054     -1.734230      3.429142
  C      -1.503879     -0.247473      3.653418
  C      -0.270263     -0.312309      4.558742
  C       0.575948     -1.436896      3.937078
  C      -0.447011     -2.424540      3.319046
  C      -2.280197     -1.780676      0.936613
  C      -9.765490      0.790781      4.089276
  C      -9.589090     -0.632450      4.615935
  C      -8.338539     -1.292823      4.040709
  N      -8.196547     -2.701127      4.391511
  C      -8.074991     -2.911889      5.839929
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  C      -7.889443     -5.285742      5.027894
  C      -7.136356     -4.877044      3.736938
  C      -7.863833     -5.475485      2.491960
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  C      -9.521908     -4.946707      0.773882
  C      -8.169985     -4.444210      0.256981
  C      -7.147567     -5.178711      1.141353
  C      -7.132134     -3.334235      3.624350
  C      -1.270607    -10.294236      9.671876
  C      -1.897371     -8.938963      9.351125
  C      -2.147187     -8.767492      7.842945
  N      -2.779818     -7.527559      7.414801
  C      -4.196438     -7.395475      7.800618
  C      -4.478527     -6.037277      8.434432
  C      -4.010097     -4.910677      7.515532
  C      -2.557734     -5.092729      6.961333
  C      -1.697812     -3.841958      7.300441
  C      -1.690413     -3.398891      8.799600
  C      -0.212110     -3.164300      9.171941
  C       0.478145     -2.909353      7.826174
  C      -0.206924     -3.920991      6.903560
  C      -1.978725     -6.338961      7.664366
  H      -0.926642      0.356636     -3.584778
  H      -2.139942     -0.859888     -4.036725
  H      -0.588576     -1.370345     -3.340405
  H      -2.748437      0.258540     -1.852032
  H      -1.204138     -0.245956     -1.159655
  H      -3.371620     -2.152872     -2.221682
  H      -1.823005     -2.655713     -1.523217
  H      -4.220232     -0.060340     -0.043951
  H      -5.098000     -1.381909     -0.860097
  H      -6.004259     -0.862546      1.442759
  H      -5.425318     -2.535992      1.310356
  H      -3.831831     -0.190044      2.463291
  H      -4.613431     -1.440435      3.431963
  H      -2.289572     -2.088229      4.365930
  H      -1.243776      0.253836      2.705183
  H      -2.337384      0.305529      4.107127
  H       0.270566      0.642249      4.634185
  H      -0.585209     -0.594086      5.577300
  H       1.220544     -1.018865      3.148376
  H       1.239735     -1.917548      4.670348
  H      -0.461329     -3.387351      3.846418
  H      -0.182630     -2.650322      2.276930
  H      -1.394812     -2.394562      0.712669
  H      -1.915229     -0.733179      1.001148
  H      -8.895511      1.416540      4.341111
  H      -9.873616      0.798518      2.993584
  H     -10.656873      1.270444      4.517514
  H      -9.532302     -0.610732      5.715416
  H     -10.466035     -1.248129      4.356028
  H      -7.441620     -0.708917      4.356554
  H      -8.379703     -1.230086      2.939539
  H      -9.072779     -2.775361      6.286633
  H      -7.406807     -2.150678      6.298060
  H      -6.455883     -4.284616      6.262107
  H      -7.954863     -4.660314      7.116880
  H      -7.614281     -6.317651      5.294534
  H      -8.974513     -5.277197      4.844729
  H      -7.923074     -6.566744      2.626799
  H     -10.051098     -5.613215      2.807710
  H      -9.432547     -3.960124      2.707234
  H      -9.709694     -5.965706      0.394247
  H     -10.370007     -4.317686      0.465302
  H      -8.097183     -3.355891      0.421419
  H      -8.015159     -4.622187     -0.817091
  H      -6.229394     -4.595440      1.296682
  H      -6.841816     -6.120791      0.661395
  H      -6.128796     -2.957010      3.901531
  H      -7.274728     -3.044324      2.574068
  H      -1.925151    -11.119421      9.350653
  H      -1.086992    -10.413389     10.749181
  H      -0.306771    -10.417152      9.153597
  H      -2.849964     -8.829288      9.895475
  H      -1.239170     -8.130127      9.707167
  H      -1.180113     -8.852904      7.313833
  H      -2.770014     -9.606611      7.485666
  H      -4.478657     -8.202369      8.498320
  H      -4.838296     -7.512787      6.904744
  H      -3.987457     -5.976477      9.419384
  H      -5.559623     -5.935424      8.617265
  H      -4.688669     -4.880641      6.652508
  H      -4.113429     -3.940258      8.018384
  H      -2.143311     -3.024628      6.715588
  H      -2.160911     -4.139988      9.460755
  H      -2.269526     -2.470908      8.911477
  H      -0.077859     -2.346836      9.894589
  H       0.210725     -4.075192      9.627385
  H       1.571113     -3.025646      7.866365
  H       0.265404     -1.883499      7.481226
  H       0.205168     -4.921948      7.108736
  H      -0.050403     -3.715451      5.837384
  H      -1.879489     -6.084847      8.740070
  H      -0.953787     -6.556204      7.334863
  N      -4.330562     -2.912258      5.273528
  N      -4.520318     -2.030190      5.989833
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499323456213
  N      -3.189741     -3.589063      2.530920
  C      -3.067896     -4.506925      1.388412
  C      -2.498749     -5.830560      1.856787
  N      -3.259897     -6.318440      3.032167
  C      -4.479450     -7.075139      2.659185
  C      -5.546377     -6.796713      3.707687
  N      -5.740372     -5.340029      3.806580
  Mo     -3.957746     -4.463802      4.158283
  N      -2.650778     -5.253162      5.479227
  C      -1.652438     -6.110819      4.838988
  C      -2.390299     -7.092449      3.947740
  H      -1.054938     -6.680823      5.560165
  H      -0.928752     -5.521491      4.243490
  H      -3.023448     -7.719063      4.589836
  H      -1.709591     -7.744249      3.369700
  H      -6.469484     -7.323438      3.426475
  H      -5.235290     -7.225915      4.678698
  H      -4.830398     -6.705184      1.687213
  H      -4.247393     -8.151074      2.562487
  H      -2.407940     -4.118882      0.602749
  H      -4.045454     -4.667446      0.894148
  H      -1.458281     -5.674641      2.174417
  H      -2.504016     -6.589343      1.053304
  C      -1.403903     -0.668389     -3.315112
  C      -1.991077     -0.578426     -1.908102
  C      -2.637725     -1.907533     -1.482085
  N      -3.237357     -1.972652     -0.155088
  C      -4.425635     -1.147405      0.012685
  C      -5.081019     -1.459612      1.351411
  C      -4.084612     -1.244051      2.483759
  C      -2.838045     -2.142116      2.326169
  C      -1.785455     -1.792119      3.411366
  C      -1.420875     -0.314727      3.643000
  C      -0.169615     -0.413737      4.520357
  C       0.639611     -1.548102      3.868434
  C      -0.416713     -2.510267      3.267719
  C      -2.270367     -1.816784      0.925513
  C      -9.806339      0.768879      4.162347
  C      -9.648615     -0.671212      4.647477
  C      -8.368119     -1.307266      4.111393
  N      -8.238707     -2.728098      4.413643
  C      -8.180362     -2.994154      5.856380
  C      -7.654455     -4.407289      6.136841
  C      -7.946505     -5.334957      4.963822
  C      -7.153186     -4.876507      3.713914
  C      -7.853183     -5.406340      2.423048
  C      -9.296077     -4.875275      2.209727
  C      -9.459135     -4.786358      0.688037
  C      -8.089839     -4.277005      0.226640
  C      -7.096687     -5.056586      1.106612
  C      -7.138782     -3.329839      3.673175
  C      -1.122318    -10.261637      9.627998
  C      -1.788146     -8.917889      9.339000
  C      -2.096087     -8.743557      7.842200
  N      -2.764437     -7.512688      7.444664
  C      -4.167033     -7.407723      7.885237
  C      -4.459829     -6.036598      8.485228
  C      -4.036190     -4.928343      7.523842
  C      -2.581741     -5.079934      6.965439
  C      -1.748371     -3.811271      7.303579
  C      -1.780320     -3.346218      8.795783
  C      -0.314904     -3.072575      9.193414
  C       0.398055     -2.830069      7.857164
  C      -0.247999     -3.873053      6.941036
  C      -1.975823     -6.311664      7.671202
  H      -0.939556      0.279055     -3.623942
  H      -2.181967     -0.916327     -4.053708
  H      -0.633075     -1.452336     -3.372997
  H      -2.741816      0.226810     -1.868226
  H      -1.199893     -0.304443     -1.191953
  H      -3.421568     -2.170719     -2.214655
  H      -1.872598     -2.704089     -1.540780
  H      -4.192334     -0.056863     -0.025226
  H      -5.110488     -1.362280     -0.823935
  H      -5.966715     -0.820413      1.494112
  H      -5.422312     -2.506145      1.356800
  H      -3.757934     -0.190398      2.468335
  H      -4.549725     -1.416068      3.459933
  H      -2.232500     -2.146753      4.352820
  H      -1.170585      0.190610      2.694344
  H      -2.232903      0.250770      4.119443
  H       0.391743      0.529053      4.593235
  H      -0.467514     -0.699968      5.542750
  H       1.271930     -1.134590      3.067707
  H       1.311874     -2.048503      4.580326
  H      -0.439791     -3.474830      3.791567
  H      -0.180261     -2.737305      2.219193
  H      -1.401836     -2.450544      0.689616
  H      -1.882200     -0.777222      0.983945
  H      -8.953237      1.389162      4.478592
  H      -9.860094      0.814319      3.063405
  H     -10.720774      1.229981      4.562203
  H      -9.646109     -0.687494      5.748590
  H     -10.508871     -1.280486      4.323675
  H      -7.489803     -0.734463      4.493940
  H      -8.353819     -1.201791      3.012701
  H      -9.198113     -2.882213      6.262168
  H      -7.540595     -2.247242      6.373386
  H      -6.567567     -4.368988      6.286021
  H      -8.092855     -4.788697      7.070673
  H      -7.673050     -6.374087      5.203455
  H      -9.024684     -5.326860      4.743806
  H      -7.932301     -6.501200      2.504074
  H     -10.048910     -5.523530      2.679971
  H      -9.405286     -3.876239      2.659710
  H      -9.645956     -5.787773      0.263784
  H     -10.293379     -4.137581      0.382653
  H      -8.013730     -3.196945      0.436923
  H      -7.908793     -4.412922     -0.849374
  H      -6.179797     -4.486120      1.312431
  H      -6.783762     -5.978955      0.594167
  H      -6.147594     -2.968345      4.013717
  H      -7.228029     -2.990267      2.632085
  H      -1.770509    -11.098493      9.324275
  H      -0.898542    -10.383508     10.697317
  H      -0.174870    -10.361118      9.075688
  H      -2.721740     -8.831223      9.919134
  H      -1.133772     -8.097516      9.675250
  H      -1.147398     -8.810172      7.277959
  H      -2.717043     -9.591137      7.502492
  H      -4.397077     -8.195893      8.622868
  H      -4.844534     -7.575350      7.024224
  H      -3.947056     -5.936852      9.455901
  H      -5.538135     -5.950988      8.691521
  H      -4.721466     -4.949591      6.666106
  H      -4.168050     -3.945186      7.994388
  H      -2.192830     -3.009608      6.696441
  H      -2.246551     -4.089021      9.458133
  H      -2.383206     -2.430617      8.883540
  H      -0.212671     -2.238138      9.902180
  H       0.117516     -3.965281      9.675614
  H       1.492249     -2.923486      7.922291
  H       0.172242     -1.815524      7.487387
  H       0.176803     -4.862407      7.176266
  H      -0.072069     -3.687285      5.874235
  H      -1.862254     -6.046532      8.742821
  H      -0.953609     -6.518962      7.327936
  N      -4.365354     -2.913869      5.263689
  N      -4.567977     -2.036357      5.980328
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499807265111
  N      -3.188812     -3.577966      2.535116
  C      -3.061382     -4.492903      1.390978
  C      -2.491243     -5.816928      1.857327
  N      -3.254575     -6.308255      3.029872
  C      -4.476890     -7.058555      2.652879
  C      -5.540523     -6.788045      3.706685
  N      -5.730975     -5.332337      3.821950
  Mo     -3.945471     -4.458163      4.165404
  N      -2.636940     -5.254684      5.480354
  C      -1.644016     -6.116161      4.836292
  C      -2.388265     -7.090226      3.942060
  H      -1.050503     -6.693358      5.555082
  H      -0.916707     -5.529359      4.242636
  H      -3.024765     -7.715335      4.582473
  H      -1.711721     -7.743806      3.360937
  H      -6.466552     -7.308382      3.420947
  H      -5.229639     -7.229112      4.672471
  H      -4.829108     -6.678327      1.685179
  H      -4.247735     -8.134078      2.544954
  H      -2.399418     -4.101372      0.608502
  H      -4.037097     -4.653644      0.893308
  H      -1.451670     -5.660334      2.177919
  H      -2.493624     -6.573915      1.052044
  C      -1.379074     -0.631101     -3.296318
  C      -1.976302     -0.552095     -1.892986
  C      -2.618322     -1.887029     -1.478582
  N      -3.231735     -1.959869     -0.158463
  C      -4.425964     -1.141386     -0.003032
  C      -5.094550     -1.461014      1.326899
  C      -4.113704     -1.243698      2.472855
  C      -2.854098     -2.127200      2.328260
  C      -1.815123     -1.759161      3.421489
  C      -1.469432     -0.276542      3.648848
  C      -0.227173     -0.356702      4.541087
  C       0.601908     -1.485992      3.905291
  C      -0.436978     -2.462938      3.297028
  C      -2.277220     -1.798372      0.931982
  C      -9.789479      0.784018      4.102153
  C      -9.619876     -0.643877      4.618308
  C      -8.356910     -1.295934      4.060922
  N      -8.219438     -2.707810      4.398908
  C      -8.125808     -2.934365      5.846945
  C      -7.598656     -4.341534      6.155010
  C      -7.916870     -5.298943      5.013257
  C      -7.145354     -4.874617      3.738114
  C      -7.856680     -5.453364      2.474974
  C      -9.307540     -4.943800      2.261877
  C      -9.486776     -4.894657      0.739967
  C      -8.125569     -4.389344      0.250817
  C      -7.119138     -5.140467      1.139433
  C      -7.138008     -3.330504      3.647212
  C      -1.199468    -10.291433      9.630080
  C      -1.842956     -8.938907      9.331632
  C      -2.125294     -8.759397      7.830228
  N      -2.773399     -7.520449      7.423601
  C      -4.185018     -7.402294      7.830926
  C      -4.473637     -6.039273      8.451614
  C      -4.022436     -4.918507      7.517450
  C      -2.567153     -5.086067      6.966027
  C      -1.720057     -3.827512      7.308059
  C      -1.723772     -3.382829      8.806742
  C      -0.249825     -3.128294      9.183969
  C       0.442616     -2.869858      7.839958
  C      -0.226620     -3.893362      6.918764
  C      -1.978019     -6.327576      7.669191
  H      -0.917768      0.320608     -3.596369
  H      -2.150909     -0.878278     -4.041912
  H      -0.603569     -1.411007     -3.353519
  H      -2.731905      0.248994     -1.854260
  H      -1.191606     -0.277847     -1.169778
  H      -3.392649     -2.152530     -2.220071
  H      -1.847525     -2.678509     -1.531217
  H      -4.198447     -0.049542     -0.035851
  H      -5.099600     -1.357852     -0.848077
  H      -5.985114     -0.827234      1.460470
  H      -5.431510     -2.508889      1.323430
  H      -3.797585     -0.186722      2.468479
  H      -4.590722     -1.426412      3.441246
  H      -2.267724     -2.112777      4.360444
  H      -1.214134      0.226466      2.700208
  H      -2.293036      0.282355      4.113306
  H       0.323158      0.592548      4.615010
  H      -0.533859     -0.640288      5.561724
  H       1.239853     -1.070463      3.109844
  H       1.270980     -1.974617      4.628312
  H      -0.455584     -3.425661      3.824409
  H      -0.185508     -2.691280      2.252237
  H      -1.402275     -2.425357      0.702947
  H      -1.896512     -0.756409      0.994741
  H      -8.925955      1.409265      4.376664
  H      -9.876601      0.802124      3.004708
  H     -10.690096      1.257591      4.517791
  H      -9.584442     -0.632792      5.718860
  H     -10.490249     -1.258871      4.335513
  H      -7.467388     -0.714027      4.400795
  H      -8.376316     -1.221123      2.959907
  H      -9.132811     -2.807158      6.275223
  H      -7.470232     -2.175723      6.326798
  H      -6.508533     -4.304660      6.282529
  H      -8.020358     -4.695685      7.107108
  H      -7.641898     -6.332410      5.274078
  H      -8.998950     -5.292933      4.812968
  H      -7.921948     -6.546153      2.593799
  H     -10.048847     -5.587428      2.756096
  H      -9.423201     -3.935405      2.687896
  H      -9.671854     -5.907634      0.343241
  H     -10.328154     -4.258647      0.427356
  H      -8.051634     -3.303817      0.432636
  H      -7.955112     -4.551907     -0.823303
  H      -6.201317     -4.562740      1.316545
  H      -6.809985     -6.076757      0.650463
  H      -6.141342     -2.957979      3.953297
  H      -7.255646     -3.025354      2.598166
  H      -1.854341    -11.119496      9.316884
  H      -0.992625    -10.416328     10.702526
  H      -0.245637    -10.403524      9.091169
  H      -2.784521     -8.840021      9.896989
  H      -1.183376     -8.127317      9.678878
  H      -1.168840     -8.835940      7.280689
  H      -2.750697     -9.599636      7.480176
  H      -4.446530     -8.202590      8.544449
  H      -4.839643     -7.540044      6.947297
  H      -3.975767     -5.963098      9.432028
  H      -5.554148     -5.945204      8.641803
  H      -4.701533     -4.910241      6.654258
  H      -4.140508     -3.943005      8.007036
  H      -2.169813     -3.014698      6.720155
  H      -2.186494     -4.129674      9.466929
  H      -2.315744     -2.462604      8.915934
  H      -0.128585     -2.306504      9.904112
  H       0.182610     -4.032174      9.644457
  H       1.536821     -2.972550      7.884919
  H       0.218428     -1.847983      7.490195
  H       0.194855     -4.888978      7.131119
  H      -0.067258     -3.691610      5.852322
  H      -1.875252     -6.071707      8.744181
  H      -0.953398     -6.539577      7.335690
  N      -4.338945     -2.907048      5.273495
  N      -4.529790     -2.024370      5.988532
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499638297075
  N      -3.176281     -3.577703      2.516945
  C      -3.040035     -4.486704      1.369014
  C      -2.468468     -5.811516      1.831579
  N      -3.235615     -6.310917      2.998534
  C      -4.453138     -7.064629      2.612471
  C      -5.523301     -6.801427      3.661539
  N      -5.719602     -5.346838      3.780608
  Mo     -3.939648     -4.468208      4.138592
  N      -2.634069     -5.264459      5.456025
  C      -1.634313     -6.118481      4.813000
  C      -2.370427     -7.092745      3.912223
  H      -1.040611     -6.694754      5.532220
  H      -0.908110     -5.525370      4.224207
  H      -3.007153     -7.722462      4.547775
  H      -1.688620     -7.741819      3.332133
  H      -6.446074     -7.323929      3.369480
  H      -5.216217     -7.244597      4.627542
  H      -4.801519     -6.682715      1.644042
  H      -4.219393     -8.138965      2.502414
  H      -2.376031     -4.089101      0.591503
  H      -4.012488     -4.648763      0.865401
  H      -1.430485     -5.654670      2.157070
  H      -2.465716     -6.564459      1.022489
  C      -1.337780     -0.565519     -3.277632
  C      -1.950306     -0.503311     -1.880233
  C      -2.584320     -1.847353     -1.482856
  N      -3.207194     -1.936882     -0.167951
  C      -4.406548     -1.125718     -0.013609
  C      -5.082725     -1.458867      1.309181
  C      -4.110326     -1.246849      2.463331
  C      -2.846138     -2.124266      2.320558
  C      -1.816239     -1.759861      3.423620
  C      -1.486400     -0.277161      3.671555
  C      -0.253068     -0.357630      4.575965
  C       0.592641     -1.473104      3.936978
  C      -0.430310     -2.447220      3.297707
  C      -2.260880     -1.782612      0.930748
  C      -9.803936      0.746151      4.158014
  C      -9.610137     -0.680381      4.669409
  C      -8.358745     -1.324353      4.076551
  N      -8.200785     -2.734108      4.413861
  C      -8.056514     -2.955260      5.858319
  C      -7.521259     -4.362327      6.152748
  C      -7.874760     -5.320918      5.022444
  C      -7.138349     -4.898321      3.726548
  C      -7.876746     -5.487994      2.483889
  C      -9.335292     -4.986504      2.305040
  C      -9.550874     -4.935070      0.787755
  C      -8.202995     -4.426061      0.266493
  C      -7.174373     -5.176553      1.129404
  C      -7.143342     -3.354563      3.627290
  C      -1.324897    -10.257157      9.726526
  C      -1.937000     -8.900442      9.384448
  C      -2.176387     -8.746491      7.872619
  N      -2.800535     -7.508571      7.425612
  C      -4.214548     -7.360724      7.815043
  C      -4.486032     -5.990787      8.427758
  C      -4.010833     -4.881094      7.491576
  C      -2.559743     -5.080762      6.939698
  C      -1.690096     -3.833227      7.264341
  C      -1.694035     -3.359364      8.753814
  C      -0.217535     -3.125264      9.134788
  C       0.488323     -2.909467      7.790176
  C      -0.196323     -3.937701      6.885851
  C      -1.989410     -6.322586      7.657100
  H      -0.883274      0.393120     -3.565824
  H      -2.098939     -0.815155     -4.033145
  H      -0.553835     -1.336861     -3.332342
  H      -2.713566      0.290415     -1.842946
  H      -1.175796     -0.227573     -1.146758
  H      -3.350660     -2.112725     -2.233001
  H      -1.806166     -2.631747     -1.536381
  H      -4.184593     -0.032499     -0.035813
  H      -5.073294     -1.338450     -0.865124
  H      -5.976449     -0.829437      1.441687
  H      -5.416116     -2.507639      1.295764
  H      -3.798098     -0.188832      2.468942
  H      -4.593274     -1.438595      3.427183
  H      -2.269825     -2.129983      4.355520
  H      -1.225894      0.238773      2.731379
  H      -2.319347      0.269339      4.133974
  H       0.288594      0.595089      4.666393
  H      -0.568478     -0.655046      5.589883
  H       1.241469     -1.043106      3.158515
  H       1.252309     -1.968376      4.664236
  H      -0.443671     -3.421979      3.802792
  H      -0.166324     -2.648195      2.250484
  H      -1.383099     -2.406007      0.702536
  H      -1.882725     -0.740445      1.005395
  H      -8.937792      1.377768      4.409323
  H      -9.920666      0.763331      3.063163
  H     -10.696598      1.213095      4.598035
  H      -9.543908     -0.668212      5.768601
  H     -10.483790     -1.301719      4.411336
  H      -7.464287     -0.734553      4.388675
  H      -8.411743     -1.252803      2.976399
  H      -9.047559     -2.824606      6.321161
  H      -7.383309     -2.195759      6.311807
  H      -6.427525     -4.325760      6.245682
  H      -7.913157     -4.714985      7.117972
  H      -7.593633     -6.354346      5.276694
  H      -8.961996     -5.313313      4.852845
  H      -7.932301     -6.580463      2.609302
  H     -10.061203     -5.635472      2.814882
  H      -9.446446     -3.979658      2.736061
  H      -9.743288     -5.947757      0.393861
  H     -10.400968     -4.300446      0.496587
  H      -8.126297     -3.340585      0.447781
  H      -8.058267     -4.587061     -0.811666
  H      -6.251820     -4.599728      1.282070
  H      -6.878892     -6.113582      0.633349
  H      -6.137968     -2.974709      3.893304
  H      -7.301289     -3.056188      2.581770
  H      -1.984890    -11.080386      9.411616
  H      -1.148968    -10.364035     10.806352
  H      -0.359131    -10.395262      9.215892
  H      -2.892169     -8.774191      9.920160
  H      -1.273576     -8.093218      9.734291
  H      -1.206801     -8.843042      7.350322
  H      -2.801750     -9.586651      7.522454
  H      -4.499149     -8.154358      8.527017
  H      -4.860454     -7.488894      6.923652
  H      -3.993105     -5.917745      9.411020
  H      -5.566112     -5.878901      8.610954
  H      -4.690354     -4.858595      6.628698
  H      -4.107026     -3.902838      7.980930
  H      -2.118757     -3.023106      6.657593
  H      -2.174043     -4.084494      9.425783
  H      -2.269417     -2.426506      8.841836
  H      -0.084561     -2.290701      9.837887
  H       0.194064     -4.027258      9.617437
  H       1.579824     -3.033653      7.844483
  H       0.287867     -1.890768      7.417579
  H       0.203551     -4.937222      7.120864
  H      -0.026606     -3.761124      5.816510
  H      -1.885595     -6.056004      8.729148
  H      -0.967168     -6.552162      7.327764
  N      -4.345629     -2.922343      5.250992
  N      -4.543917     -2.037777      5.962114
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499831222722
  N      -3.182044     -3.575989      2.533068
  C      -3.054623     -4.488884      1.387402
  C      -2.485098     -5.813784      1.852049
  N      -3.249127     -6.306476      3.023746
  C      -4.470740     -7.057033      2.644809
  C      -5.535955     -6.787074      3.696958
  N      -5.726759     -5.331453      3.812557
  Mo     -3.942072     -4.457822      4.160846
  N      -2.635133     -5.255964      5.476279
  C      -1.640668     -6.115385      4.832278
  C      -2.383234     -7.088979      3.936052
  H      -1.047372     -6.692698      5.551316
  H      -0.913413     -5.526931      4.240145
  H      -3.019970     -7.715111      4.575201
  H      -1.705630     -7.741457      3.354902
  H      -6.461500     -7.307171      3.409465
  H      -5.226797     -7.228649      4.663049
  H      -4.821568     -6.676775      1.676563
  H      -4.241236     -8.132499      2.537047
  H      -2.392565     -4.096131      0.605658
  H      -4.030255     -4.648845      0.889167
  H      -1.445502     -5.658395      2.173065
  H      -2.487678     -6.569615      1.045653
  C      -1.368592     -0.613679     -3.290616
  C      -1.971692     -0.539630     -1.889492
  C      -2.606374     -1.879066     -1.478301
  N      -3.223164     -1.957200     -0.159956
  C      -4.422196     -1.145243     -0.007014
  C      -5.092379     -1.468654      1.321190
  C      -4.115452     -1.246455      2.469481
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  C      -1.478456     -0.270328      3.657032
  C      -0.241776     -0.348147      4.557158
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  C      -2.272364     -1.792509      0.933241
  C      -9.794015      0.779073      4.102612
  C      -9.615115     -0.646147      4.622990
  C      -8.357158     -1.297908      4.053810
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  C      -8.100149     -2.926549      5.845223
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  C      -7.903326     -5.294879      5.019429
  C      -7.142614     -4.876491      3.735956
  C      -7.862175     -5.465253      2.481926
  C      -9.317891     -4.964669      2.280357
  C      -9.511678     -4.921717      0.759989
  C      -8.157801     -4.411401      0.256097
  C      -7.139265     -5.153950      1.138095
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  C      -2.136908     -8.759303      7.835095
  N      -2.777561     -7.519725      7.418244
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  C      -4.474242     -6.033105      8.445325
  C      -4.016242     -4.910277      7.516992
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  C      -1.709380     -3.830763      7.300588
  C      -1.708556     -3.383517      8.798377
  C      -0.232513     -3.137397      9.173312
  C       0.460046     -2.885428      7.828116
  C      -0.217103     -3.905297      6.908604
  C      -1.978083     -6.329156      7.663705
  H      -0.912958      0.341435     -3.588452
  H      -2.135768     -0.865912     -4.039375
  H      -0.587334     -1.388037     -3.345244
  H      -2.732781      0.256362     -1.853142
  H      -1.191633     -0.260633     -1.163059
  H      -3.376770     -2.148671     -2.222327
  H      -1.830420     -2.665460     -1.529399
  H      -4.200612     -0.052178     -0.038808
  H      -5.092512     -1.364919     -0.853864
  H      -5.986390     -0.839292      1.452618
  H      -5.424125     -2.518270      1.316878
  H      -3.804153     -0.188094      2.465566
  H      -4.594207     -1.431236      3.436763
  H      -2.270473     -2.111640      4.361405
  H      -1.219001      0.235476      2.711001
  H      -2.306895      0.284603      4.117593
  H       0.304785      0.602823      4.636741
  H      -0.554460     -0.634883      5.575093
  H       1.240458     -1.053720      3.136953
  H       1.258964     -1.962974      4.652442
  H      -0.452378     -3.417630      3.822421
  H      -0.176187     -2.668697      2.257919
  H      -1.394616     -2.416173      0.706178
  H      -1.895870     -0.749144      0.997816
  H      -8.929052      1.407489      4.364759
  H      -9.893444      0.792204      3.006202
  H     -10.691038      1.252224      4.526304
  H      -9.566929     -0.630007      5.722941
  H     -10.487162     -1.264436      4.353055
  H      -7.465288     -0.711921      4.380060
  H      -8.390254     -1.228784      2.952775
  H      -9.101168     -2.794649      6.285994
  H      -7.436495     -2.166723      6.312265
  H      -6.481056     -4.298133      6.270520
  H      -7.985281     -4.682940      7.111765
  H      -7.627542     -6.327757      5.281784
  H      -8.987208     -5.287856      4.829077
  H      -7.919746     -6.557783      2.606238
  H     -10.050930     -5.610864      2.783496
  H      -9.435105     -3.955430      2.704144
  H      -9.695427     -5.936955      0.368507
  H     -10.359190     -4.291007      0.453300
  H      -8.087748     -3.324826      0.432839
  H      -7.996647     -4.577385     -0.818944
  H      -6.222353     -4.571512      1.304009
  H      -6.830421     -6.090804      0.649936
  H      -6.139298     -2.956507      3.924917
  H      -7.272441     -3.035058      2.585825
  H      -1.894346    -11.116055      9.332224
  H      -1.044048    -10.412696     10.724849
  H      -0.279826    -10.408874      9.121598
  H      -2.819667     -8.829858      9.893769
  H      -1.212491     -8.126163      9.692539
  H      -1.174773     -8.839574      7.296258
  H      -2.760801     -9.598808      7.480684
  H      -4.461442     -8.197147      8.524941
  H      -4.840871     -7.521289      6.929742
  H      -3.977438     -5.963826      9.426804
  H      -5.554598     -5.934873      8.634415
  H      -4.696984     -4.891883      6.655451
  H      -4.126057     -3.936930      8.012795
  H      -2.155658     -3.016558      6.712015
  H      -2.174837     -4.126431      9.460507
  H      -2.294839     -2.459563      8.906761
  H      -0.105307     -2.315198      9.891967
  H       0.194809     -4.043190      9.634796
  H       1.553582     -2.995477      7.871984
  H       0.242627     -1.862465      7.477370
  H       0.199092     -4.903325      7.120275
  H      -0.058802     -3.704571      5.841798
  H      -1.874131     -6.074283      8.738752
  H      -0.954337     -6.544226      7.329053
  N      -4.337290     -2.906696      5.268807
  N      -4.528547     -2.020978      5.979878
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499823061662
  N      -3.179069     -3.577844      2.536301
  C      -3.051231     -4.491423      1.391057
  C      -2.481217     -5.815953      1.856324
  N      -3.245214     -6.308425      3.028081
  C      -4.466394     -7.060077      2.649869
  C      -5.531559     -6.789605      3.702051
  N      -5.723866     -5.333861      3.814707
  Mo     -3.939958     -4.459272      4.163713
  N      -2.632619     -5.255048      5.479826
  C      -1.637434     -6.114274      4.836459
  C      -2.379048     -7.089502      3.941162
  H      -1.042842     -6.690040      5.555436
  H      -0.911071     -5.525650      4.243469
  H      -3.015347     -7.715366      4.581004
  H      -1.700896     -7.742030      3.360745
  H      -6.456486     -7.311573      3.416152
  H      -5.221078     -7.228688      4.668856
  H      -4.817647     -6.680899      1.681381
  H      -4.236299     -8.135505      2.543123
  H      -2.389380     -4.098722      0.609183
  H      -4.026720     -4.652057      0.892832
  H      -1.441759     -5.659820      2.177460
  H      -2.483294     -6.572189      1.050338
  C      -1.394137     -0.608211     -3.293520
  C      -1.989898     -0.535855     -1.889170
  C      -2.623418     -1.875491     -1.476822
  N      -3.233960     -1.955203     -0.155672
  C      -4.432373     -1.143681      0.004197
  C      -5.096235     -1.469386      1.335023
  C      -4.113883     -1.248105      2.478727
  C      -2.850642     -2.125645      2.330394
  C      -1.811173     -1.754616      3.422144
  C      -1.472208     -0.270915      3.651712
  C      -0.230310     -0.347425      4.544705
  C       0.604131     -1.472260      3.907852
  C      -0.429848     -2.451192      3.294322
  C      -2.277881     -1.792692      0.933366
  C      -9.785830      0.779705      4.090862
  C      -9.608845     -0.644255      4.615336
  C      -8.350826     -1.298636      4.049389
  N      -8.208880     -2.708375      4.394042
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  C      -7.902427     -5.295684      5.018003
  C      -7.139265     -4.878098      3.735738
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  C      -7.133658     -3.334334      3.636166
  C      -1.237343    -10.296898      9.637269
  C      -1.872154     -8.940886      9.336262
  C      -2.148215     -8.760050      7.833853
  N      -2.787509     -7.517333      7.424917
  C      -4.199544     -7.390403      7.828022
  C      -4.481478     -6.025282      8.446954
  C      -4.020593     -4.907947      7.513412
  C      -2.565222     -5.085048      6.965548
  C      -1.711882     -3.830777      7.308036
  C      -1.709866     -3.389433      8.807584
  C      -0.233922     -3.140343      9.181078
  C       0.456079     -2.882659      7.835635
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  C      -1.985669     -6.329161      7.672171
  H      -0.938992      0.346908     -3.592126
  H      -2.165485     -0.858381     -4.038621
  H      -0.614065     -1.383288     -3.353525
  H      -2.750192      0.260605     -1.847656
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  H      -3.397523     -2.143726     -2.217583
  H      -1.848087     -2.662260     -1.532745
  H      -4.211074     -0.050522     -0.026898
  H      -5.106630     -1.362157     -0.839848
  H      -5.989888     -0.840612      1.471635
  H      -5.427376     -2.519150      1.331103
  H      -3.802877     -0.189615      2.474170
  H      -4.587886     -1.433673      3.448151
  H      -2.260185     -2.112143      4.361278
  H      -1.218440      0.234443      2.703906
  H      -2.298383      0.283835      4.116523
  H       0.315984      0.603977      4.620700
  H      -0.536810     -0.633979      5.564542
  H       1.242782     -1.052626      3.115203
  H       1.272988     -1.960500      4.631378
  H      -0.443861     -3.416831      3.816516
  H      -0.176813     -2.672294      2.248384
  H      -1.401843     -2.417167      0.701631
  H      -1.899910     -0.749786      0.997236
  H      -8.920221      1.407933      4.351626
  H      -9.884746      0.789850      2.994328
  H     -10.682547      1.255123      4.512785
  H      -9.561929     -0.625231      5.715324
  H     -10.481215     -1.262460      4.346069
  H      -7.458543     -0.713900      4.377036
  H      -8.381241     -1.230108      2.948194
  H      -9.104727     -2.795975      6.279331
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  H      -6.482939     -4.297047      6.271266
  H      -7.988462     -4.682623      7.109908
  H      -7.627100     -6.328360      5.281713
  H      -8.985922     -5.288774      4.825622
  H      -7.922309     -6.556262      2.605202
  H     -10.048038     -5.596071      2.775238
  H      -9.422580     -3.944415      2.691191
  H      -9.684808     -5.933964      0.362513
  H     -10.341850     -4.284895      0.438737
  H      -8.066504     -3.328439      0.423386
  H      -7.976004     -4.585548     -0.823925
  H      -6.209715     -4.579212      1.306276
  H      -6.820220     -6.098313      0.653654
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  H      -7.261687     -3.035403      2.586606
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  H      -1.034961    -10.422740     10.710423
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  H      -2.815249     -8.836470      9.898002
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  H      -1.190396     -8.842301      7.287558
  H      -2.777552     -9.596507      7.481886
  H      -4.468228     -8.188458      8.541340
  H      -4.852324     -7.524303      6.942367
  H      -3.986016     -5.951416      9.428799
  H      -5.561957     -5.924519      8.633971
  H      -4.697704     -4.895498      6.648671
  H      -4.133414     -3.931509      8.002368
  H      -2.159899     -3.014750      6.723135
  H      -2.172648     -4.136566      9.467433
  H      -2.298897     -2.467820      8.920736
  H      -0.107895     -2.319864      9.901894
  H       0.196549     -4.046269      9.639360
  H       1.549945     -2.990080      7.877682
  H       0.235536     -1.859266      7.488130
  H       0.198449     -4.899286      7.123134
  H      -0.063158     -3.697886      5.847778
  H      -1.884821     -6.073112      8.747303
  H      -0.961390     -6.547614      7.342109
  N      -4.339106     -2.909473      5.271598
  N      -4.533714     -2.025376      5.983782
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499834108813
  N      -3.186969     -3.578399      2.534738
  C      -3.061908     -4.491513      1.388820
  C      -2.492292     -5.816845      1.852119
  N      -3.254114     -6.309136      3.025370
  C      -4.476722     -7.059769      2.649719
  C      -5.539451     -6.788716      3.704257
  N      -5.730294     -5.332810      3.817908
  Mo     -3.945006     -4.459888      4.163496
  N      -2.634313     -5.256668      5.475584
  C      -1.641373     -6.116108      4.829187
  C      -2.386275     -7.090967      3.936198
  H      -1.044589     -6.691911      5.546317
  H      -0.916829     -5.527588      4.233878
  H      -3.021366     -7.716055      4.577996
  H      -1.710340     -7.744283      3.354084
  H      -6.465462     -7.309770      3.420171
  H      -5.227394     -7.228485      4.670225
  H      -4.829802     -6.680172      1.682068
  H      -4.247681     -8.135347      2.542271
  H      -2.401338     -4.098752      0.605849
  H      -4.038376     -4.651183      0.892222
  H      -1.451900     -5.662169      2.170878
  H      -2.497091     -6.572645      1.045764
  C      -1.365889     -0.613389     -3.286571
  C      -1.969165     -0.539475     -1.885547
  C      -2.607238     -1.877857     -1.476137
  N      -3.224424     -1.956169     -0.158012
  C      -4.421641     -1.141716     -0.004135
  C      -5.092663     -1.464967      1.323704
  C      -4.115003     -1.245539      2.471775
  C      -2.853776     -2.127066      2.329916
  C      -1.818682     -1.758802      3.426728
  C      -1.478957     -0.275859      3.659908
  C      -0.242050     -0.355258      4.559583
  C       0.594315     -1.480622      3.926045
  C      -0.437563     -2.456593      3.304088
  C      -2.273167     -1.796284      0.935636
  C      -9.786628      0.785266      4.082010
  C      -9.609963     -0.637250      4.610487
  C      -8.352406     -1.293804      4.045837
  N      -8.210980     -2.702619      4.394352
  C      -8.102036     -2.917193      5.842967
  C      -7.575582     -4.323436      6.156627
  C      -7.906782     -5.288612      5.025053
  C      -7.145275     -4.875470      3.740399
  C      -7.866672     -5.463678      2.487238
  C      -9.319672     -4.956500      2.282904
  C      -9.512116     -4.919245      0.762276
  C      -8.155756     -4.416289      0.257506
  C      -7.140806     -5.159447      1.143226
  C      -7.137825     -3.331972      3.636483
  C      -1.211098    -10.293730      9.632775
  C      -1.851908     -8.940825      9.330456
  C      -2.126209     -8.761574      7.827506
  N      -2.771815     -7.522393      7.417385
  C      -4.184517     -7.402523      7.820429
  C      -4.472972     -6.040615      8.443635
  C      -4.018439     -4.918141      7.513048
  C      -2.563824     -5.088052      6.961219
  C      -1.715296     -3.830156      7.302045
  C      -1.721171     -3.381486      8.799407
  C      -0.247526     -3.126731      9.178261
  C       0.448038     -2.874560      7.834638
  C      -0.221375     -3.899891      6.915600
  C      -1.976038     -6.330035      7.664728
  H      -0.907754      0.340930     -3.583159
  H      -2.133493     -0.862853     -4.035755
  H      -0.586609     -1.389611     -3.341927
  H      -2.728293      0.258315     -1.848463
  H      -1.188622     -0.263173     -1.158630
  H      -3.378182     -2.144708     -2.220685
  H      -1.833136     -2.666102     -1.528112
  H      -4.197659     -0.049082     -0.034691
  H      -5.092382     -1.358995     -0.851302
  H      -5.985304     -0.833745      1.455759
  H      -5.426568     -2.513823      1.319080
  H      -3.800764     -0.187987      2.467592
  H      -4.593933     -1.428615      3.439112
  H      -2.272350     -2.117132      4.363397
  H      -1.219369      0.230216      2.714045
  H      -2.306820      0.279536      4.120947
  H       0.305243      0.595241      4.639660
  H      -0.554616     -0.642515      5.577405
  H       1.239001     -1.060951      3.138314
  H       1.257501     -1.971334      4.653098
  H      -0.455380     -3.423951      3.822982
  H      -0.179178     -2.674332      2.258726
  H      -1.398015     -2.423686      0.708399
  H      -1.892239     -0.754559      1.001180
  H      -8.920827      1.414023      4.340930
  H      -9.885644      0.792311      2.985454
  H     -10.683206      1.262077      4.502714
  H      -9.562623     -0.615014      5.710402
  H     -10.482655     -1.255948      4.343354
  H      -7.459744     -0.708458      4.371395
  H      -8.383330     -1.228346      2.944453
  H      -9.103849     -2.783440      6.281268
  H      -7.439033     -2.156400      6.309147
  H      -6.484211     -4.288069      6.273193
  H      -7.988810     -4.669530      7.115381
  H      -7.632089     -6.320815      5.291285
  H      -8.990575     -5.281149      4.834394
  H      -7.930240     -6.555558      2.614000
  H     -10.056216     -5.596854      2.788363
  H      -9.432108     -3.944804      2.702054
  H      -9.699519     -5.935416      0.374949
  H     -10.356898     -4.286554      0.452137
  H      -8.081866     -3.329294      0.430177
  H      -7.994353     -4.587012     -0.816738
  H      -6.222181     -4.579384      1.308369
  H      -6.834601     -6.098929      0.658509
  H      -6.137110     -2.957064      3.927269
  H      -7.267538     -3.035832      2.586319
  H      -1.864848    -11.121395      9.316244
  H      -1.010058    -10.418461     10.706323
  H      -0.254493    -10.406588      9.099020
  H      -2.796612     -8.840769      9.890236
  H      -1.193681     -8.129568      9.681003
  H      -1.167019     -8.838439      7.282898
  H      -2.750303     -9.601566      7.474579
  H      -4.449954     -8.204221      8.530834
  H      -4.836172     -7.536298      6.933990
  H      -3.977139     -5.967077      9.425289
  H      -5.553787     -5.945893      8.631828
  H      -4.697629     -4.905155      6.649950
  H      -4.133655     -3.943857      8.005826
  H      -2.162184     -3.017999      6.710905
  H      -2.184892     -4.126587      9.460868
  H      -2.313130     -2.460905      8.905499
  H      -0.126780     -2.302107      9.895243
  H       0.182997     -4.029163      9.643350
  H       1.541945     -2.979242      7.882279
  H       0.226809     -1.853510      7.480660
  H       0.198057     -4.895599      7.131776
  H      -0.060160     -3.701661      5.848777
  H      -1.874725     -6.075184      8.740014
  H      -0.951138     -6.542277      7.332403
  N      -4.340573     -2.909950      5.272762
  N      -4.532981     -2.024562      5.984071
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499834272887
  N      -3.179209     -3.576915      2.536244
  C      -3.053828     -4.489600      1.390141
  C      -2.485462     -5.815323      1.853900
  N      -3.248783     -6.307310      3.026404
  C      -4.471154     -7.057592      2.649162
  C      -5.535667     -6.785529      3.701668
  N      -5.725730     -5.329567      3.815169
  Mo     -3.940536     -4.457803      4.163615
  N      -2.633200     -5.256096      5.477996
  C      -1.639048     -6.115329      4.833598
  C      -2.382266     -7.089549      3.938399
  H      -1.044247     -6.691637      5.552270
  H      -0.912808     -5.526705      4.240396
  H      -3.018411     -7.715113      4.578641
  H      -1.705172     -7.742364      3.357035
  H      -6.461680     -7.305701      3.415733
  H      -5.225991     -7.225635      4.668238
  H      -4.822300     -6.678462      1.680635
  H      -4.242421     -8.133353      2.542734
  H      -2.392248     -4.097067      0.607886
  H      -4.029993     -4.648535      0.892660
  H      -1.445312     -5.661335      2.173738
  H      -2.489880     -6.571008      1.047414
  C      -1.376724     -0.605921     -3.287434
  C      -1.979154     -0.534419     -1.885872
  C      -2.610910     -1.875502     -1.475599
  N      -3.225973     -1.956417     -0.156658
  C      -4.426476     -1.147030     -0.001407
  C      -5.094292     -1.472764      1.327438
  C      -4.115961     -1.248613      2.474112
  C      -2.851122     -2.124743      2.330780
  C      -1.816070     -1.752815      3.426727
  C      -1.479513     -0.268965      3.658935
  C      -0.243025     -0.345234      4.559488
  C       0.596033     -1.469593      3.927594
  C      -0.433394     -2.447577      3.304521
  C      -2.273865     -1.792154      0.935553
  C      -9.784984      0.787475      4.066164
  C      -9.605182     -0.632443      4.600509
  C      -8.349529     -1.290777      4.033762
  N      -8.205870     -2.697880      4.388139
  C      -8.091313     -2.906088      5.837359
  C      -7.564141     -4.311159      6.155509
  C      -7.898370     -5.281162      5.028894
  C      -7.141013     -4.873022      3.740163
  C      -7.865335     -5.468188      2.492083
  C      -9.320625     -4.966148      2.291476
  C      -9.518855     -4.934105      0.771452
  C      -8.165806     -4.429012      0.260067
  C      -7.145610     -5.166755      1.144182
  C      -7.135229     -3.330097      3.628870
  C      -1.224373    -10.303818      9.627334
  C      -1.860224     -8.948039      9.327396
  C      -2.132916     -8.764656      7.824679
  N      -2.777088     -7.523769      7.417650
  C      -4.188741     -7.402526      7.824040
  C      -4.475085     -6.040173      8.447012
  C      -4.020002     -4.918447      7.515981
  C      -2.565267     -5.089104      6.963652
  C      -1.714677     -3.833246      7.306494
  C      -1.717906     -3.388207      8.804895
  C      -0.243227     -3.137398      9.182580
  C       0.451328     -2.883300      7.838776
  C      -0.221453     -3.904606      6.917652
  C      -1.978360     -6.333043      7.664227
  H      -0.923312      0.350428     -3.584674
  H      -2.143793     -0.859116     -4.035982
  H      -0.593826     -1.378541     -3.343221
  H      -2.741819      0.260009     -1.848330
  H      -1.199250     -0.254545     -1.159608
  H      -3.381679     -2.145540     -2.219037
  H      -1.833622     -2.660403     -1.528585
  H      -4.207272     -0.053461     -0.032561
  H      -5.097375     -1.367403     -0.847630
  H      -5.989605     -0.845534      1.460611
  H      -5.423615     -2.523156      1.323374
  H      -3.806300     -0.189746      2.469156
  H      -4.592889     -1.433523      3.442262
  H      -2.268521     -2.111325      4.363854
  H      -1.220343      0.236907      2.712838
  H      -2.308728      0.285085      4.119175
  H       0.302465      0.606359      4.639184
  H      -0.555901     -0.632159      5.577326
  H       1.241341     -1.049326      3.140633
  H       1.258872     -1.958862      4.655940
  H      -0.449422     -3.415334      3.822767
  H      -0.173800     -2.663949      2.259167
  H      -1.396579     -2.416052      0.707225
  H      -1.897183     -0.748869      1.000179
  H      -8.918590      1.417899      4.318545
  H      -9.888549      0.789329      2.970093
  H     -10.680055      1.265682      4.488308
  H      -9.553357     -0.605092      5.700062
  H     -10.478483     -1.252917      4.339803
  H      -7.455983     -0.703378      4.352991
  H      -8.384912     -1.230356      2.932236
  H      -9.091389     -2.769944      6.279054
  H      -7.426114     -2.143396      6.297508
  H      -6.472427     -4.275675      6.269488
  H      -7.975181     -4.653092      7.116698
  H      -7.622319     -6.312110      5.298615
  H      -8.982791     -5.275123      4.841515
  H      -7.924869     -6.559839      2.623266
  H     -10.053351     -5.607145      2.801659
  H      -9.434501     -3.953515      2.707973
  H      -9.704905     -5.951952      0.387903
  H     -10.366508     -4.304659      0.462590
  H      -8.094031     -3.341312      0.429172
  H      -8.007948     -4.602550     -0.814251
  H      -6.227684     -4.584047      1.303622
  H      -6.839156     -6.107165      0.661428
  H      -6.133916     -2.953162      3.914385
  H      -7.269322     -3.039273      2.577760
  H      -1.880984    -11.128558      9.309118
  H      -1.023939    -10.431244     10.700647
  H      -0.268144    -10.419041      9.093475
  H      -2.805034     -8.845523      9.886372
  H      -1.199419     -8.139819      9.680086
  H      -1.173382     -8.841049      7.280643
  H      -2.757576     -9.603046      7.468993
  H      -4.452862     -8.203420      8.535852
  H      -4.842795     -7.536758      6.939447
  H      -3.978523     -5.966934      9.428273
  H      -5.555657     -5.944086      8.635963
  H      -4.699778     -4.905193      6.653386
  H      -4.134627     -3.944078      8.008705
  H      -2.160992     -3.019001      6.717953
  H      -2.182288     -4.134002      9.465108
  H      -2.307886     -2.466670      8.913917
  H      -0.119937     -2.314789      9.901481
  H       0.185991     -4.041863      9.644925
  H       1.545063     -2.990619      7.884872
  H       0.232078     -1.860803      7.487777
  H       0.196382     -4.901797      7.130232
  H      -0.061503     -3.703397      5.851156
  H      -1.873350     -6.079613      8.739489
  H      -0.954792     -6.546907      7.328256
  N      -4.336663     -2.907125      5.271638
  N      -4.528923     -2.020993      5.981877
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499839085424
  N      -3.182070     -3.576161      2.535279
  C      -3.057704     -4.489516      1.389600
  C      -2.487612     -5.814410      1.853472
  N      -3.248866     -6.306135      3.027373
  C      -4.470885     -7.058020      2.652351
  C      -5.534470     -6.785977      3.705784
  N      -5.726089     -5.330034      3.817879
  Mo     -3.941361     -4.456367      4.164051
  N      -2.631396     -5.252123      5.477269
  C      -1.636962     -6.110409      4.832012
  C      -2.380185     -7.086502      3.938827
  H      -1.039942     -6.685073      5.550036
  H      -0.912728     -5.521102      4.237059
  H      -3.014595     -7.712218      4.580648
  H      -1.703116     -7.739043      3.357130
  H      -6.460130     -7.307658      3.421568
  H      -5.223085     -7.224655      4.672478
  H      -4.823572     -6.680255      1.683849
  H      -4.241196     -8.133655      2.546789
  H      -2.397664     -4.096931      0.606079
  H      -4.034470     -4.649663      0.893653
  H      -1.447125     -5.659364      2.171708
  H      -2.492569     -6.570681      1.047557
  C      -1.370932     -0.610380     -3.288675
  C      -1.973451     -0.537279     -1.887296
  C      -2.608161     -1.876949     -1.476845
  N      -3.223849     -1.956103     -0.158054
  C      -4.422465     -1.143813     -0.003353
  C      -5.091203     -1.466942      1.325690
  C      -4.112262     -1.244602      2.472132
  C      -2.850179     -2.124727      2.329538
  C      -1.814101     -1.754861      3.425052
  C      -1.473654     -0.271666      3.655507
  C      -0.236981     -0.350067      4.555599
  C       0.598850     -1.477438      3.924822
  C      -0.433330     -2.453386      3.303188
  C      -2.271600     -1.794192      0.934404
  C      -9.796035      0.780666      4.073025
  C      -9.614910     -0.639819      4.605435
  C      -8.356562     -1.294843      4.040733
  N      -8.211476     -2.702403      4.392616
  C      -8.101183     -2.913392      5.841673
  C      -7.570911     -4.317527      6.158311
  C      -7.900451     -5.286445      5.029393
  C      -7.141850     -4.874525      3.742578
  C      -7.864510     -5.466621      2.492101
  C      -9.319445     -4.964005      2.290443
  C      -9.515613     -4.929886      0.770206
  C      -8.162022     -4.423489      0.261499
  C      -7.142711     -5.162221      1.145898
  C      -7.137499     -3.331285      3.635426
  C      -1.226533    -10.301447      9.624570
  C      -1.862568     -8.945650      9.325158
  C      -2.135654     -8.761878      7.822541
  N      -2.778265     -7.520161      7.415573
  C      -4.190654     -7.398063      7.818715
  C      -4.476775     -6.036058      8.442607
  C      -4.019222     -4.913797      7.513344
  C      -2.564017     -5.085684      6.963071
  C      -1.712857     -3.830562      7.307056
  C      -1.714999     -3.387667      8.806055
  C      -0.240090     -3.136880      9.182823
  C       0.453355     -2.881154      7.838750
  C      -0.219925     -3.901623      6.917124
  C      -1.979448     -6.330141      7.664704
  H      -0.915358      0.344927     -3.586023
  H      -2.138399     -0.862065     -4.037249
  H      -0.589769     -1.384695     -3.344173
  H      -2.734399      0.258771     -1.850087
  H      -1.193100     -0.258860     -1.161000
  H      -3.379274     -2.145685     -2.220542
  H      -1.832375     -2.663504     -1.529303
  H      -4.200719     -0.050773     -0.035233
  H      -5.093807     -1.363183     -0.849504
  H      -5.984800     -0.837244      1.458422
  H      -5.423320     -2.516403      1.322588
  H      -3.799376     -0.186694      2.466025
  H      -4.589630     -1.426942      3.440481
  H      -2.267386     -2.111233      4.362565
  H      -1.213634      0.232460      2.708716
  H      -2.301245      0.285051      4.115423
  H       0.311003      0.600188      4.633811
  H      -0.550114     -0.634846      5.573928
  H       1.245021     -1.059860      3.137209
  H       1.260611     -1.967621      4.653544
  H      -0.451691     -3.420551      3.822496
  H      -0.174661     -2.671496      2.257979
  H      -1.395984     -2.420715      0.706595
  H      -1.891950     -0.751936      0.998885
  H      -8.931342      1.412336      4.328535
  H      -9.897011      0.784129      2.976636
  H     -10.693047      1.256526      4.493885
  H      -9.565941     -0.614222      5.705215
  H     -10.486418     -1.261536      4.341455
  H      -7.464843     -0.706507      4.363490
  H      -8.389127     -1.232254      2.939231
  H      -9.103095     -2.781144      6.280286
  H      -7.439837     -2.149868      6.305750
  H      -6.479613     -4.279029      6.274365
  H      -7.982772     -4.662260      7.118139
  H      -7.622404     -6.317151      5.297982
  H      -8.984526     -5.282780      4.840085
  H      -7.924594     -6.558534      2.620603
  H     -10.052906     -5.605632      2.798771
  H      -9.433721     -3.951918      2.708155
  H      -9.700692     -5.947262      0.384935
  H     -10.363094     -4.300345      0.461023
  H      -8.091071     -3.336024      0.432432
  H      -8.002589     -4.595257     -0.812879
  H      -6.225454     -4.579103      1.307922
  H      -6.834853     -6.101523      0.661874
  H      -6.137502     -2.953834      3.924941
  H      -7.268381     -3.037705      2.584704
  H      -1.883056    -11.126139      9.306048
  H      -1.026089    -10.429287     10.697855
  H      -0.270261    -10.416339      9.090682
  H      -2.807188     -8.843432      9.884624
  H      -1.201690     -8.137470      9.677820
  H      -1.176407     -8.839483      7.278152
  H      -2.761534     -9.599464      7.467086
  H      -4.457656     -8.199588      8.528794
  H      -4.842336     -7.530226      6.932043
  H      -3.981571     -5.964184      9.424703
  H      -5.557547     -5.939288      8.630053
  H      -4.697648     -4.899035      6.649663
  H      -4.133449     -3.939709      8.006794
  H      -2.159375     -3.015409      6.719955
  H      -2.178493     -4.134658      9.465565
  H      -2.305272     -2.466568      8.916958
  H      -0.116425     -2.315047      9.902510
  H       0.189692     -4.041739      9.643842
  H       1.547134     -2.988253      7.883881
  H       0.233592     -1.858353      7.489001
  H       0.198081     -4.898968      7.128501
  H      -0.060741     -3.699470      5.850704
  H      -1.877077     -6.077243      8.740373
  H      -0.955191     -6.544433      7.331391
  N      -4.338488     -2.905355      5.271102
  N      -4.531567     -2.018280      5.980193
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499836318740
  N      -3.182211     -3.580360      2.536316
  C      -3.058539     -4.493420      1.390238
  C      -2.490393     -5.819357      1.853556
  N      -3.252740     -6.310574      3.026957
  C      -4.476112     -7.060075      2.651567
  C      -5.538918     -6.787154      3.705581
  N      -5.728540     -5.330961      3.818422
  Mo     -3.942504     -4.460308      4.164657
  N      -2.633003     -5.257934      5.476930
  C      -1.640293     -6.117772      4.830965
  C      -2.385581     -7.092741      3.938212
  H      -1.043265     -6.693142      5.548292
  H      -0.915795     -5.529497      4.235399
  H      -3.021066     -7.716994      4.580411
  H      -1.709982     -7.746719      3.356424
  H      -6.465322     -7.307574      3.421561
  H      -5.227598     -7.226642      4.671928
  H      -4.828441     -6.680839      1.683505
  H      -4.248325     -8.136000      2.545008
  H      -2.397835     -4.101191      0.607134
  H      -4.035304     -4.652103      0.893841
  H      -1.449802     -5.665866      2.172218
  H      -2.496116     -6.575240      1.047295
  C      -1.370527     -0.609666     -3.285680
  C      -1.973917     -0.538066     -1.884602
  C      -2.607709     -1.878579     -1.475497
  N      -3.224239     -1.959213     -0.157211
  C      -4.423885     -1.148397     -0.002897
  C      -5.093309     -1.473158      1.325386
  C      -4.115544     -1.250008      2.472667
  C      -2.852226     -2.128494      2.330736
  C      -1.817555     -1.757469      3.427116
  C      -1.484177     -0.273491      3.662798
  C      -0.247083     -0.349318      4.562562
  C       0.594127     -1.470130      3.927284
  C      -0.433430     -2.448638      3.301962
  C      -2.272897     -1.797227      0.936052
  C      -9.783096      0.789305      4.068838
  C      -9.604714     -0.630629      4.603632
  C      -8.348788     -1.289776      4.038372
  N      -8.207324     -2.697363      4.391463
  C      -8.097560     -2.907496      5.840659
  C      -7.570555     -4.312641      6.158140
  C      -7.902694     -5.281590      5.029956
  C      -7.143251     -4.872522      3.742713
  C      -7.867083     -5.463263      2.492191
  C      -9.319481     -4.954657      2.287370
  C      -9.513420     -4.923840      0.766793
  C      -8.157098     -4.424113      0.258735
  C      -7.141921     -5.164666      1.146420
  C      -7.134659     -3.329344      3.635009
  C      -1.207822    -10.302288      9.620546
  C      -1.848488     -8.948032      9.324036
  C      -2.128691     -8.764824      7.822682
  N      -2.774864     -7.524107      7.418576
  C      -4.186665     -7.405200      7.824406
  C      -4.475347     -6.041965      8.444618
  C      -4.021197     -4.921131      7.511986
  C      -2.565448     -5.090290      6.962613
  C      -1.718105     -3.832079      7.304849
  C      -1.723718     -3.385334      8.802683
  C      -0.250209     -3.127712      9.180448
  C       0.444012     -2.873755      7.836421
  C      -0.224378     -3.899695      6.917329
  C      -1.978404     -6.332458      7.666503
  H      -0.915575      0.346239     -3.582059
  H      -2.137369     -0.861441     -4.034876
  H      -0.588674     -1.383303     -3.341298
  H      -2.735575      0.257312     -1.847288
  H      -1.194227     -0.259481     -1.157657
  H      -3.378057     -2.147486     -2.219902
  H      -1.831201     -2.664414     -1.527967
  H      -4.203398     -0.055070     -0.033874
  H      -5.094267     -1.367981     -0.849749
  H      -5.987831     -0.844693      1.457730
  H      -5.424063     -2.523070      1.321595
  H      -3.804049     -0.191651      2.467194
  H      -4.593427     -1.433292      3.440545
  H      -2.268535     -2.119628      4.363586
  H      -1.226559      0.235215      2.717799
  H      -2.314381      0.277670      4.124717
  H       0.296283      0.603285      4.644446
  H      -0.558760     -0.639625      5.579819
  H       1.238192     -1.046365      3.141221
  H       1.258337     -1.959956      4.654016
  H      -0.446837     -3.417921      3.817373
  H      -0.174046     -2.661235      2.255758
  H      -1.396859     -2.423388      0.708762
  H      -1.893721     -0.754861      1.001108
  H      -8.916354      1.419241      4.321655
  H      -9.885950      0.790930      2.972628
  H     -10.678153      1.268280      4.490307
  H      -9.554153     -0.603159      5.703291
  H     -10.478129     -1.250664      4.342014
  H      -7.455055     -0.703577      4.359547
  H      -8.382276     -1.228182      2.936834
  H      -9.099150     -2.772541      6.279202
  H      -7.434327     -2.145258      6.304185
  H      -6.479133     -4.276498      6.274092
  H      -7.983112     -4.655741      7.118265
  H      -7.627182     -6.312758      5.299398
  H      -8.986801     -5.275310      4.840920
  H      -7.932504     -6.554650      2.622380
  H     -10.056455     -5.591642      2.796454
  H      -9.429813     -3.940937      2.702120
  H      -9.701956     -5.941501      0.383937
  H     -10.357967     -4.291790      0.454705
  H      -8.082187     -3.336515      0.427111
  H      -7.996818     -4.599144     -0.814986
  H      -6.222738     -4.584553      1.308542
  H      -6.836849     -6.106202      0.665001
  H      -6.133793     -2.954379      3.925034
  H      -7.264119     -3.035681      2.584113
  H      -1.863775    -11.128570      9.304939
  H      -1.002263    -10.429685     10.692928
  H      -0.253650    -10.414844      9.082377
  H      -2.790772     -8.848112      9.887918
  H      -1.187960     -8.138210      9.673625
  H      -1.171764     -8.841082      7.273990
  H      -2.754919     -9.603349      7.470014
  H      -4.449963     -8.205078      8.537757
  H      -4.839778     -7.542160      6.939510
  H      -3.979543     -5.966186      9.426099
  H      -5.556180     -5.947230      8.632672
  H      -4.699621     -4.911060      6.648160
  H      -4.138416     -3.945834      8.002355
  H      -2.165997     -3.019570      6.714989
  H      -2.184951     -4.132505      9.463565
  H      -2.317818     -2.466346      8.910584
  H      -0.130552     -2.303074      9.897598
  H       0.182406     -4.029427      9.644965
  H       1.538116     -2.976707      7.883320
  H       0.220936     -1.852901      7.483014
  H       0.196566     -4.894890      7.132893
  H      -0.064283     -3.700760      5.850450
  H      -1.876883     -6.077944      8.741880
  H      -0.953653     -6.545203      7.334051
  N      -4.338049     -2.909649      5.272540
  N      -4.530325     -2.022624      5.981955
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499841433335
  N      -3.181556     -3.578455      2.536088
  C      -3.058153     -4.491792      1.390246
  C      -2.489190     -5.817280      1.853786
  N      -3.250646     -6.308367      3.027828
  C      -4.473611     -7.058952      2.653312
  C      -5.536436     -6.785941      3.707274
  N      -5.726887     -5.329794      3.819307
  Mo     -3.941323     -4.457963      4.164926
  N      -2.631178     -5.254469      5.477180
  C      -1.637820     -6.113573      4.831415
  C      -2.382460     -7.089448      3.939082
  H      -1.040203     -6.688139      5.548982
  H      -0.913919     -5.524801      4.235586
  H      -3.017169     -7.714103      4.581639
  H      -1.706419     -7.742965      3.357290
  H      -6.462599     -7.307032      3.423651
  H      -5.224812     -7.224726      4.673849
  H      -4.826349     -6.680746      1.685001
  H      -4.245149     -8.134819      2.547575
  H      -2.398078     -4.099508      0.606631
  H      -4.035105     -4.651132      0.894410
  H      -1.448476     -5.663285      2.171770
  H      -2.495070     -6.573475      1.047821
  C      -1.371363     -0.607547     -3.286659
  C      -1.974533     -0.535889     -1.885489
  C      -2.608620     -1.876251     -1.476343
  N      -3.224427     -1.956947     -0.157719
  C      -4.423556     -1.145541     -0.002551
  C      -5.092323     -1.470162      1.326068
  C      -4.113661     -1.247518      2.472691
  C      -2.850900     -2.126774      2.330124
  C      -1.815396     -1.755988      3.425889
  C      -1.476962     -0.272451      3.657027
  C      -0.241025     -0.349674      4.558268
  C       0.596736     -1.475970      3.928050
  C      -0.433637     -2.452475      3.304147
  C      -2.272272     -1.795992      0.935006
  C      -9.789266      0.786045      4.063006
  C      -9.608594     -0.632810      4.599882
  C      -8.351761     -1.290901      4.035346
  N      -8.208143     -2.697739      4.390495
  C      -8.097348     -2.905620      5.839941
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  C      -7.900267     -5.280741      5.032538
  C      -7.142074     -4.872597      3.744262
  C      -7.866409     -5.465698      2.495186
  C      -9.320389     -4.960748      2.292559
  C      -9.516817     -4.930544      0.772283
  C      -8.162492     -4.427677      0.262019
  C      -7.144201     -5.165797      1.148128
  C      -7.135138     -3.329592      3.634397
  C      -1.214392    -10.305454      9.616457
  C      -1.853004     -8.950035      9.320818
  C      -2.130612     -8.764407      7.819283
  N      -2.775945     -7.522916      7.416200
  C      -4.187667     -7.403707      7.822237
  C      -4.475911     -6.040881      8.443482
  C      -4.020939     -4.919456      7.511987
  C      -2.564934     -5.088562      6.963040
  C      -1.716879     -3.831478      7.307477
  C      -1.722851     -3.386857      8.805919
  C      -0.249263     -3.131165      9.184798
  C       0.445942     -2.876077      7.841501
  C      -0.223065     -3.899935      6.920507
  C      -1.978620     -6.331981      7.665214
  H      -0.916367      0.348310     -3.583112
  H      -2.138322     -0.859258     -4.035761
  H      -0.589588     -1.381254     -3.342376
  H      -2.735974      0.259684     -1.848002
  H      -1.194669     -0.257556     -1.158632
  H      -3.379488     -2.144648     -2.220377
  H      -1.832468     -2.662369     -1.529443
  H      -4.202577     -0.052313     -0.033454
  H      -5.094545     -1.364639     -0.849058
  H      -5.986487     -0.841310      1.459064
  H      -5.423589     -2.519919      1.322408
  H      -3.801530     -0.189358      2.466871
  H      -4.591055     -1.430330      3.440912
  H      -2.268382     -2.113346      4.363213
  H      -1.216658      0.232183      2.710562
  H      -2.305616      0.283188      4.116353
  H       0.305839      0.601176      4.637242
  H      -0.554860     -0.635035      5.576247
  H       1.243890     -1.057420      3.141733
  H       1.257717     -1.966021      4.657561
  H      -0.451108     -3.420429      3.821985
  H      -0.173723     -2.668525      2.258800
  H      -1.397098     -2.423085      0.707053
  H      -1.891918     -0.754029      0.999941
  H      -8.923521      1.417725      4.314833
  H      -9.892193      0.785862      2.966816
  H     -10.685054      1.264214      4.483829
  H      -9.557892     -0.603603      5.699482
  H     -10.481087     -1.254585      4.339343
  H      -7.458867     -0.702841      4.355438
  H      -8.385589     -1.231000      2.933721
  H      -9.098818     -2.770929      6.278855
  H      -7.434561     -2.142055      6.301960
  H      -6.477398     -4.272365      6.274874
  H      -7.980747     -4.651994      7.119937
  H      -7.623315     -6.311171      5.303338
  H      -8.984497     -5.276140      4.844061
  H      -7.928853     -6.557203      2.625943
  H     -10.054966     -5.599530      2.802854
  H      -9.432577     -3.947285      2.707419
  H      -9.703560     -5.948678      0.389819
  H     -10.363342     -4.300517      0.461479
  H      -8.089818     -3.339891      0.430184
  H      -8.003514     -4.602422     -0.811941
  H      -6.226004     -4.583679      1.308548
  H      -6.837946     -6.106781      0.666378
  H      -6.134557     -2.953192      3.923411
  H      -7.265387     -3.037553      2.583136
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  H      -1.010546    -10.434518     10.688954
  H      -0.259585    -10.418378      9.079516
  H      -2.796124     -8.849683      9.883149
  H      -1.192107     -8.141483      9.672635
  H      -1.172821     -8.839990      7.272028
  H      -2.756447     -9.602225      7.464268
  H      -4.451138     -8.204011      8.535055
  H      -4.840961     -7.539863      6.937358
  H      -3.980394     -5.966114      9.425171
  H      -5.556759     -5.945800      8.631296
  H      -4.699089     -4.908378      6.647967
  H      -4.138051     -3.944575      8.003219
  H      -2.163750     -3.017790      6.718533
  H      -2.185042     -4.134594      9.465492
  H      -2.316203     -2.467501      8.914885
  H      -0.129173     -2.307604      9.903130
  H       0.182215     -4.033938      9.648323
  H       1.539917     -2.980282      7.888856
  H       0.224199     -1.854475      7.489447
  H       0.196839     -4.895901      7.134669
  H      -0.062370     -3.699472      5.853996
  H      -1.876483     -6.078827      8.740839
  H      -0.954131     -6.545003      7.331958
  N      -4.337648     -2.906938      5.272083
  N      -4.530171     -2.019270      5.980595
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499841526937
  N      -3.181158     -3.577133      2.536257
  C      -3.058760     -4.490550      1.390419
  C      -2.489365     -5.815893      1.853804
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  C      -4.472792     -7.057866      2.655132
  C      -5.535363     -6.784427      3.709243
  N      -5.726155     -5.328259      3.820576
  Mo     -3.940647     -4.456085      4.165531
  N      -2.630002     -5.252175      5.477388
  C      -1.636341     -6.110699      4.831512
  C      -2.380751     -7.087163      3.939571
  H      -1.038063     -6.684665      5.549082
  H      -0.913041     -5.521507      4.235359
  H      -3.014753     -7.712093      4.582544
  H      -1.704562     -7.740332      3.357548
  H      -6.461476     -7.305915      3.426154
  H      -5.223398     -7.222658      4.675969
  H      -4.825946     -6.680480      1.686661
  H      -4.244132     -8.133768      2.550112
  H      -2.399409     -4.098300      0.606164
  H      -4.036143     -4.650069      0.895451
  H      -1.448399     -5.661800      2.170902
  H      -2.495868     -6.572277      1.048020
  C      -1.365809     -0.610647     -3.286553
  C      -1.970485     -0.538022     -1.886098
  C      -2.604296     -1.878347     -1.476368
  N      -3.221286     -1.958138     -0.158229
  C      -4.420745     -1.146836     -0.004879
  C      -5.090517     -1.469900      1.323649
  C      -4.112663     -1.246026      2.470750
  C      -2.849992     -2.125627      2.329929
  C      -1.815021     -1.754516      3.426107
  C      -1.478984     -0.270740      3.659185
  C      -0.243155     -0.347206      4.560630
  C       0.596508     -1.471502      3.929325
  C      -0.432111     -2.448365      3.303030
  C      -2.270121     -1.795968      0.935131
  C      -9.794780      0.784347      4.057594
  C      -9.611956     -0.633226      4.597128
  C      -8.354741     -1.290890      4.032919
  N      -8.209396     -2.696965      4.390299
  C      -8.097893     -2.902509      5.840011
  C      -7.567558     -4.305585      6.161237
  C      -7.898361     -5.278745      5.036263
  C      -7.141699     -4.871744      3.746724
  C      -7.867205     -5.466719      2.499275
  C      -9.321985     -4.963462      2.298300
  C      -9.520709     -4.935169      0.778288
  C      -8.167729     -4.431234      0.265528
  C      -7.147277     -5.167291      1.150867
  C      -7.135980     -3.328918      3.634865
  C      -1.217075    -10.309554      9.609093
  C      -1.854480     -8.953049      9.315871
  C      -2.132917     -8.764882      7.814807
  N      -2.777553     -7.522273      7.414172
  C      -4.189039     -7.402776      7.820775
  C      -4.476574     -6.040175      8.442763
  C      -4.020986     -4.918505      7.511907
  C      -2.564765     -5.087715      6.963354
  C      -1.716002     -3.831619      7.309407
  C      -1.719882     -3.390214      8.808765
  C      -0.245741     -3.135159      9.186022
  C       0.447642     -2.877666      7.842233
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  C      -1.979223     -6.332209      7.664167
  H      -0.911106      0.345216     -3.583445
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  H      -0.583496     -1.383910     -3.340711
  H      -2.732383      0.257181     -1.850158
  H      -1.191544     -0.258595     -1.158684
  H      -3.374350     -2.147766     -2.220898
  H      -1.827693     -2.664132     -1.528038
  H      -4.200032     -0.053590     -0.036912
  H      -5.090999     -1.367081     -0.851674
  H      -5.984733     -0.840850      1.455307
  H      -5.421931     -2.519614      1.320970
  H      -3.800374     -0.187932      2.463896
  H      -4.590737     -1.427630      3.438869
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  H      -1.219241      0.235456      2.713411
  H      -2.308570      0.283058      4.119039
  H       0.302267      0.604359      4.640886
  H      -0.556847     -0.634229      5.578175
  H       1.243862     -1.051012      3.144232
  H       1.257464     -1.961834      4.658679
  H      -0.447958     -3.417614      3.818510
  H      -0.171645     -2.661312      2.257169
  H      -1.394614     -2.423128      0.708576
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  H      -8.929570      1.417569      4.307429
  H      -9.898649      0.781836      2.961487
  H     -10.690784      1.262283      4.478242
  H      -9.560481     -0.601802      5.696638
  H     -10.483879     -1.256590      4.338449
  H      -7.462297     -0.701274      4.351426
  H      -8.389315     -1.232853      2.931211
  H      -9.099365     -2.768284      6.279052
  H      -7.435825     -2.137500      6.300662
  H      -6.476196     -4.266601      6.276535
  H      -7.978774     -4.646756      7.122623
  H      -7.619832     -6.308349      5.308602
  H      -8.982737     -5.275962      4.848558
  H      -7.928376     -6.558175      2.631113
  H     -10.055136     -5.602414      2.810431
  H      -9.434551     -3.949639      2.712191
  H      -9.706780     -5.953938      0.397191
  H     -10.368440     -4.306488      0.468036
  H      -8.096084     -3.343200      0.432530
  H      -8.010113     -4.606841     -0.808496
  H      -6.229539     -4.583925      1.309354
  H      -6.840655     -6.108391      0.669576
  H      -6.135732     -2.951359      3.923287
  H      -7.266580     -3.038365      2.583250
  H      -1.874624    -11.133499      9.290734
  H      -1.012502    -10.440359     10.681238
  H      -0.262827    -10.422681      9.071214
  H      -2.797119     -8.852461      9.878952
  H      -1.192501     -8.145693      9.668399
  H      -1.175565     -8.840355      7.266775
  H      -2.759661     -9.601638      7.458892
  H      -4.452723     -8.203323      8.533282
  H      -4.842524     -7.538133      6.935905
  H      -3.981040     -5.966149      9.424505
  H      -5.557378     -5.944651      8.630619
  H      -4.698967     -4.906935      6.647744
  H      -4.138059     -3.943801      8.003511
  H      -2.163356     -3.016555      6.722803
  H      -2.180933     -4.139497      9.467392
  H      -2.313247     -2.471220      8.920619
  H      -0.124649     -2.312891      9.905659
  H       0.186371     -4.038754      9.647334
  H       1.541664     -2.982082      7.887905
  H       0.225550     -1.855397      7.492366
  H       0.197248     -4.896159      7.131989
  H      -0.063552     -3.697291      5.853879
  H      -1.876405     -6.080234      8.740014
  H      -0.955045     -6.545653      7.330134
  N      -4.337190     -2.904770      5.272086
  N      -4.529559     -2.016279      5.979657
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499844158321
  N      -3.180449     -3.578202      2.536519
  C      -3.058588     -4.491612      1.390620
  C      -2.489526     -5.817112      1.853932
  N      -3.250021     -6.307613      3.028856
  C      -4.473256     -7.058350      2.655602
  C      -5.535731     -6.784448      3.709688
  N      -5.726129     -5.328198      3.820999
  Mo     -3.940342     -4.456690      4.165838
  N      -2.629758     -5.252987      5.477450
  C      -1.636270     -6.111578      4.831466
  C      -2.380996     -7.088148      3.939833
  H      -1.037650     -6.685325      5.548919
  H      -0.913237     -5.522388      4.235002
  H      -3.015018     -7.712753      4.583099
  H      -1.705054     -7.741587      3.357823
  H      -6.461972     -7.305727      3.426626
  H      -5.223908     -7.222757      4.676427
  H      -4.826301     -6.680981      1.687083
  H      -4.245033     -8.134358      2.550726
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  H      -4.036117     -4.650900      0.895850
  H      -1.448461     -5.663365      2.170860
  H      -2.496404     -6.573533      1.048190
  C      -1.367708     -0.607714     -3.285934
  C      -1.972093     -0.536340     -1.885288
  C      -2.605253     -1.877217     -1.476348
  N      -3.221869     -1.958178     -0.158106
  C      -4.421635     -1.147491     -0.003985
  C      -5.090882     -1.471505      1.324547
  C      -4.112741     -1.247460      2.471358
  C      -2.849783     -2.126599      2.330069
  C      -1.814731     -1.755068      3.426101
  C      -1.477920     -0.271280      3.657890
  C      -0.242929     -0.347638      4.560510
  C       0.596498     -1.473372      3.931384
  C      -0.432166     -2.449770      3.304332
  C      -2.270393     -1.796655      0.935099
  C      -9.794092      0.785082      4.055085
  C      -9.611015     -0.631995      4.595831
  C      -8.353970     -1.290126      4.031765
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  C      -7.898197     -5.277534      5.037031
  C      -7.141534     -4.871212      3.747260
  C      -7.867297     -5.466194      2.499958
  C      -9.321617     -4.961933      2.298220
  C      -9.519920     -4.934874      0.778137
  C      -8.166485     -4.432197      0.265349
  C      -7.146731     -5.168212      1.151539
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  C      -1.214668    -10.310512      9.607278
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  C      -2.132178     -8.765349      7.814238
  N      -2.777234     -7.522652      7.414644
  C      -4.188632     -7.403632      7.821507
  C      -4.476684     -6.040768      8.442751
  C      -4.021390     -4.919399      7.511395
  C      -2.564953     -5.088313      6.963358
  C      -1.716765     -3.831780      7.309041
  C      -1.721918     -3.388905      8.807936
  C      -0.248141     -3.132616      9.185875
  C       0.446112     -2.876554      7.842250
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  C      -1.979162     -6.332453      7.664617
  H      -0.913529      0.348572     -3.582261
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  H      -0.585038     -1.380574     -3.340814
  H      -2.734318      0.258521     -1.848616
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  H      -3.375390     -2.146388     -2.220866
  H      -1.828363     -2.662652     -1.528778
  H      -4.201472     -0.054120     -0.035500
  H      -5.091994     -1.367590     -0.850735
  H      -5.985391     -0.842986      1.456736
  H      -5.421773     -2.521406      1.321622
  H      -3.800849     -0.189246      2.464524
  H      -4.590475     -1.429310      3.439610
  H      -2.267363     -2.113309      4.363222
  H      -1.217039      0.233703      2.711767
  H      -2.307503      0.283578      4.116473
  H       0.303172      0.603595      4.640106
  H      -0.557788     -0.633149      5.578127
  H       1.245552     -1.054294      3.146936
  H       1.255817     -1.963722      4.662205
  H      -0.449019     -3.418995      3.819843
  H      -0.170820     -2.662787      2.258708
  H      -1.395214     -2.424080      0.708054
  H      -1.889973     -0.754701      0.999750
  H      -8.928795      1.418549      4.303976
  H      -9.898426      0.781543      2.959033
  H     -10.689924      1.263387      4.475671
  H      -9.559182     -0.599592      5.695293
  H     -10.482998     -1.255625      4.337998
  H      -7.461400     -0.700361      4.349685
  H      -8.388791     -1.232730      2.930028
  H      -9.099084     -2.766250      6.278540
  H      -7.435401     -2.135771      6.300163
  H      -6.476129     -4.264888      6.277265
  H      -7.978965     -4.644596      7.123051
  H      -7.619709     -6.307005      5.309934
  H      -8.982583     -5.274831      4.849354
  H      -7.929488     -6.557523      2.632378
  H     -10.055396     -5.599847      2.810744
  H      -9.433461     -3.947654      2.711161
  H      -9.706489     -5.953860      0.397862
  H     -10.367177     -4.305951      0.467087
  H      -8.094234     -3.344078      0.431536
  H      -8.008671     -4.608720     -0.808495
  H      -6.228658     -4.585291      1.309824
  H      -6.840595     -6.109870      0.671031
  H      -6.134952     -2.951203      3.924143
  H      -7.264988     -3.037955      2.583371
  H      -1.872510    -11.134402      9.289373
  H      -1.009012    -10.441559     10.679188
  H      -0.260955    -10.423468      9.068403
  H      -2.794526     -8.853470      9.878933
  H      -1.190109     -8.146648      9.667105
  H      -1.175329     -8.840604      7.265298
  H      -2.759218     -9.602018      7.458613
  H      -4.451930     -8.203866      8.534530
  H      -4.842083     -7.539728      6.936727
  H      -3.981271     -5.966024      9.424490
  H      -5.557534     -5.945527      8.630465
  H      -4.699254     -4.908654      6.647099
  H      -4.139007     -3.944442      8.002397
  H      -2.163731     -3.017336      6.721274
  H      -2.182899     -4.137853      9.466992
  H      -2.315941     -2.470184      8.918539
  H      -0.127949     -2.309347      9.904518
  H       0.184066     -4.035398      9.648685
  H       1.540140     -2.980500      7.888865
  H       0.223900     -1.854809      7.490910
  H       0.196888     -4.896063      7.134402
  H      -0.063355     -3.698914      5.854531
  H      -1.876544     -6.080321      8.740440
  H      -0.954892     -6.545684      7.330744
  N      -4.336677     -2.905044      5.271892
  N      -4.528628     -2.015667      5.978527
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499843736567
  N      -3.180232     -3.578906      2.536462
  C      -3.059192     -4.492700      1.390752
  C      -2.490343     -5.818244      1.854139
  N      -3.250461     -6.308065      3.029570
  C      -4.474221     -7.058397      2.657302
  C      -5.535949     -6.783840      3.711973
  N      -5.726045     -5.327492      3.822843
  Mo     -3.939861     -4.456464      4.166412
  N      -2.628573     -5.252474      5.477208
  C      -1.635690     -6.111496      4.830946
  C      -2.381268     -7.088482      3.940420
  H      -1.036222     -6.684663      5.548128
  H      -0.913275     -5.522598      4.233479
  H      -3.015104     -7.712374      4.584559
  H      -1.705962     -7.742545      3.358383
  H      -6.462413     -7.305166      3.429728
  H      -5.223521     -7.221831      4.678673
  H      -4.827707     -6.681164      1.688894
  H      -4.246565     -8.134538      2.552609
  H      -2.400399     -4.100867      0.605861
  H      -4.036982     -4.651959      0.896490
  H      -1.449069     -5.664795      2.170508
  H      -2.497891     -6.574925      1.048661
  C      -1.365556     -0.607534     -3.285762
  C      -1.970684     -0.536331     -1.885436
  C      -2.604308     -1.877176     -1.477102
  N      -3.221216     -1.958449     -0.159020
  C      -4.420798     -1.147518     -0.004896
  C      -5.090446     -1.471823      1.323328
  C      -4.112469     -1.247948      2.470316
  C      -2.849607     -2.127350      2.329444
  C      -1.814768     -1.755361      3.425533
  C      -1.478042     -0.271465      3.656658
  C      -0.243898     -0.347384      4.560485
  C       0.595960     -1.473873      3.933189
  C      -0.432133     -2.449935      3.304548
  C      -2.269810     -1.798043      0.934442
  C      -9.793348      0.786566      4.048681
  C      -9.609503     -0.629169      4.592664
  C      -8.352861     -1.288436      4.028991
  N      -8.207519     -2.693627      4.389555
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  C      -7.897340     -5.274192      5.040451
  C      -7.141312     -4.869998      3.749629
  C      -7.868167     -5.465989      2.503435
  C      -9.322541     -4.961788      2.302025
  C      -9.521884     -4.937055      0.782052
  C      -8.168849     -4.434909      0.267683
  C      -7.148406     -5.169618      1.154185
  C      -7.134062     -3.327383      3.635658
  C      -1.208674    -10.314832      9.597890
  C      -1.847503     -8.957963      9.309471
  C      -2.130311     -8.766526      7.809662
  N      -2.776832     -7.523409      7.414026
  C      -4.187552     -7.406224      7.823466
  C      -4.476636     -6.042621      8.442684
  C      -4.022768     -4.922125      7.509608
  C      -2.565463     -5.089086      6.963329
  C      -1.719370     -3.831665      7.310856
  C      -1.727266     -3.389446      8.809898
  C      -0.254448     -3.129963      9.189622
  C       0.441058     -2.872832      7.846847
  C      -0.225238     -3.897620      6.924917
  C      -1.979280     -6.333085      7.664621
  H      -0.911184      0.348779     -3.581706
  H      -2.131212     -0.860150     -4.035889
  H      -0.582881     -1.380415     -3.340323
  H      -2.732782      0.258658     -1.849008
  H      -1.192044     -0.257361     -1.157525
  H      -3.374357     -2.145841     -2.221882
  H      -1.827641     -2.662811     -1.529666
  H      -4.200416     -0.054170     -0.035918
  H      -5.090959     -1.367136     -0.851937
  H      -5.984921     -0.843228      1.455460
  H      -5.421498     -2.521684      1.320208
  H      -3.800409     -0.189767      2.463402
  H      -4.590433     -1.429510      3.438485
  H      -2.267652     -2.113148      4.362734
  H      -1.216241      0.232796      2.710390
  H      -2.307952      0.283825      4.114131
  H       0.302367      0.603785      4.639794
  H      -0.559828     -0.631916      5.578050
  H       1.246814     -1.055554      3.149827
  H       1.253594     -1.964352      4.665433
  H      -0.449369     -3.419589      3.819239
  H      -0.169743     -2.661901      2.258963
  H      -1.395418     -2.426641      0.707580
  H      -1.888075     -0.756572      0.999175
  H      -8.927920      1.420788      4.295170
  H      -9.898778      0.780320      2.952755
  H     -10.688843      1.265740      4.468997
  H      -9.556709     -0.594128      5.691996
  H     -10.481607     -1.253566      4.337103
  H      -7.460025     -0.698076      4.345134
  H      -8.388451     -1.233052      2.927166
  H      -9.096995     -2.760244      6.278696
  H      -7.432944     -2.130630      6.298487
  H      -6.474747     -4.259938      6.279136
  H      -7.977651     -4.638081      7.125440
  H      -7.618839     -6.303239      5.314958
  H      -8.981835     -5.271675      4.853358
  H      -7.930581     -6.557171      2.636966
  H     -10.056032     -5.598833      2.816046
  H      -9.433957     -3.946883      2.713482
  H      -9.708524     -5.956633      0.403394
  H     -10.369438     -4.308736      0.470591
  H      -8.096682     -3.346556      0.432397
  H      -8.011705     -4.612821     -0.806027
  H      -6.230327     -4.586314      1.311118
  H      -6.842483     -6.111839      0.674655
  H      -6.133787     -2.950282      3.924602
  H      -7.263404     -3.038015      2.583540
  H      -1.866866    -11.138389      9.279819
  H      -1.000693    -10.447797     10.669112
  H      -0.256062    -10.426377      9.056773
  H      -2.788563     -8.858823      9.875431
  H      -1.184831     -8.151050      9.661762
  H      -1.174500     -8.840165      7.258683
  H      -2.757586     -9.602798      7.453505
  H      -4.448160     -8.205399      8.538715
  H      -4.842563     -7.545234      6.940292
  H      -3.981004     -5.965840      9.424136
  H      -5.557509     -5.948192      8.630625
  H      -4.700013     -4.914338      6.644734
  H      -4.142747     -3.946459      7.998648
  H      -2.166505     -3.017487      6.722808
  H      -2.187150     -4.139856      9.468062
  H      -2.323634     -2.472222      8.920336
  H      -0.136863     -2.306249      9.908200
  H       0.179028     -4.031731      9.653229
  H       1.535224     -2.974737      7.894948
  H       0.217419     -1.851555      7.495036
  H       0.196262     -4.892949      7.139059
  H      -0.064296     -3.696477      5.858555
  H      -1.876957     -6.081277      8.740550
  H      -0.954876     -6.545785      7.330970
  N      -4.335908     -2.904598      5.272112
  N      -4.527206     -2.014437      5.977926
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679006-9t3G/orca E -6345.499845481626
  N      -3.179755     -3.579034      2.536804
  C      -3.059206     -4.492778      1.391021
  C      -2.490343     -5.818353      1.854287
  N      -3.250239     -6.308022      3.029926
  C      -4.474102     -7.058298      2.657907
  C      -5.535834     -6.783507      3.712513
  N      -5.725856     -5.327130      3.823340
  Mo     -3.939571     -4.456310      4.166849
  N      -2.628332     -5.252465      5.477459
  C      -1.635338     -6.111238      4.831148
  C      -2.380877     -7.088371      3.940696
  H      -1.035599     -6.684194      5.548300
  H      -0.913172     -5.522129      4.233591
  H      -3.014569     -7.712288      4.584948
  H      -1.705560     -7.742368      3.358590
  H      -6.462289     -7.304828      3.430231
  H      -5.223505     -7.221522      4.679238
  H      -4.827563     -6.681236      1.689425
  H      -4.246591     -8.134495      2.553425
  H      -2.400690     -4.100951      0.605902
  H      -4.037184     -4.651995      0.897095
  H      -1.448978     -5.664998      2.170396
  H      -2.498168     -6.575073      1.048845
  C      -1.364923     -0.607270     -3.285354
  C      -1.970240     -0.536405     -1.885091
  C      -2.603394     -1.877522     -1.476911
  N      -3.220556     -1.959040     -0.158956
  C      -4.420467     -1.148532     -0.005153
  C      -5.090231     -1.472786      1.323025
  C      -4.112473     -1.248344      2.470091
  C      -2.849370     -2.127455      2.329631
  C      -1.814697     -1.754999      3.425781
  C      -1.478780     -0.270961      3.657105
  C      -0.245104     -0.346370      4.561614
  C       0.595575     -1.472648      3.934981
  C      -0.431660     -2.448678      3.304799
  C      -2.269396     -1.798339      0.934665
  C      -9.794679      0.786287      4.046603
  C      -9.610229     -0.628993      4.591565
  C      -8.353539     -1.288275      4.028010
  N      -8.207764     -2.693194      4.389374
  C      -8.095958     -2.894880      5.839545
  C      -7.565957     -4.297357      6.164125
  C      -7.896901     -5.273375      5.041575
  C      -7.141186     -4.869628      3.750425
  C      -7.868405     -5.465991      2.504625
  C      -9.322621     -4.961412      2.303066
  C      -9.522155     -4.937757      0.783108
  C      -8.169065     -4.436287      0.268237
  C      -7.148690     -5.170651      1.155111
  C      -7.134003     -3.327069      3.635970
  C      -1.208907    -10.316403      9.595324
  C      -1.847294     -8.959100      9.307991
  C      -2.131267     -8.766855      7.808504
  N      -2.777498     -7.523249      7.414023
  C      -4.188110     -7.405811      7.823633
  C      -4.476913     -6.042125      8.442824
  C      -4.022795     -4.921813      7.509665
  C      -2.565460     -5.089093      6.963518
  C      -1.719039     -3.831904      7.310870
  C      -1.726346     -3.389644      8.809882
  C      -0.253350     -3.130112      9.188938
  C       0.441675     -2.873359      7.845831
  C      -0.225094     -3.898255      6.924372
  C      -1.979486     -6.333261      7.664656
  H      -0.910903      0.349247     -3.581175
  H      -2.130395     -0.860125     -4.035593
  H      -0.581936     -1.379838     -3.339891
  H      -2.732654      0.258286     -1.848703
  H      -1.191796     -0.257175     -1.157070
  H      -3.373179     -2.146478     -2.221858
  H      -1.826397     -2.662837     -1.529311
  H      -4.200515     -0.055105     -0.036334
  H      -5.090379     -1.368539     -0.852288
  H      -5.984897     -0.844415      1.454902
  H      -5.421042     -2.522735      1.320078
  H      -3.800707     -0.190084      2.462898
  H      -4.590537     -1.429731      3.438248
  H      -2.267360     -2.113147      4.362930
  H      -1.216706      0.233397      2.710963
  H      -2.309144      0.283977      4.114170
  H       0.300781      0.604998      4.641127
  H      -0.561527     -0.630871      5.579031
  H       1.247431     -1.054160      3.152554
  H       1.252334     -1.963232      4.667943
  H      -0.448568     -3.418965      3.818326
  H      -0.168552     -2.659117      2.259082
  H      -1.394931     -2.426934      0.708088
  H      -1.887771     -0.756825      0.999315
  H      -8.929362      1.420949      4.292340
  H      -9.900475      0.779187      2.950720
  H     -10.690176      1.265504      4.466865
  H      -9.557147     -0.593145      5.690857
  H     -10.482209     -1.253849      4.336695
  H      -7.460796     -0.697453      4.343574
  H      -8.389404     -1.233558      2.926160
  H      -9.097218     -2.758948      6.278556
  H      -7.433261     -2.129024      6.297981
  H      -6.474671     -4.258031      6.279940
  H      -7.977569     -4.636205      7.126181
  H      -7.618002     -6.302167      5.316645
  H      -8.981423     -5.271378      4.854616
  H      -7.931248     -6.557074      2.638756
  H     -10.056264     -5.597808      2.817679
  H      -9.433608     -3.946160      2.713777
  H      -9.709059     -5.957568      0.405204
  H     -10.369601     -4.309472      0.471285
  H      -8.096627     -3.347842      0.432222
  H      -8.012081     -4.614944     -0.805373
  H      -6.230447     -4.587463      1.311538
  H      -6.843064     -6.113259      0.676149
  H      -6.133914     -2.949843      3.925288
  H      -7.262955     -3.038020      2.583720
  H      -1.867815    -11.139501      9.277562
  H      -0.999981    -10.449873     10.666300
  H      -0.256868    -10.428216      9.053257
  H      -2.787834     -8.859669      9.874772
  H      -1.183920     -8.152652      9.660036
  H      -1.175971     -8.840721      7.256667
  H      -2.759271     -9.602653      7.452502
  H      -4.448955     -8.204953      8.538857
  H      -4.843045     -7.544538      6.940354
  H      -3.981288     -5.965353      9.424277
  H      -5.557770     -5.947459      8.630738
  H      -4.700058     -4.914132      6.644786
  H      -4.142680     -3.946029      7.998507
  H      -2.166115     -3.017611      6.722955
  H      -2.185874     -4.140073      9.468270
  H      -2.322722     -2.472460      8.920569
  H      -0.135442     -2.306221      9.907254
  H       0.180255     -4.031776      9.652617
  H       1.535845     -2.975372      7.893550
  H       0.218019     -1.852137      7.493865
  H       0.196310     -4.893622      7.138574
  H      -0.064567     -3.697380      5.857888
  H      -1.876824     -6.081638      8.740593
  H      -0.955223     -6.546194      7.330683
  N      -4.335595     -2.904224      5.272121
  N      -4.526298     -2.013210      5.977082
