140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.072425083543
  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
  H      -3.909210     -1.573240      6.676204
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.084096471312
  N      -3.122220     -3.492234      2.476459
  C      -2.823631     -4.415633      1.375209
  C      -2.224857     -5.708151      1.900234
  N      -3.086167     -6.267260      2.958563
  C      -4.276073     -6.971220      2.437454
  C      -5.380920     -6.802071      3.467298
  N      -5.588428     -5.371318      3.721153
  Mo     -3.873338     -4.377738      4.128992
  N      -2.767686     -5.409677      5.541875
  C      -1.714560     -6.243917      4.959764
  C      -2.330873     -7.123615      3.896421
  H      -1.250512     -6.902456      5.706093
  H      -0.888232     -5.649686      4.522436
  H      -3.032810     -7.812489      4.384168
  H      -1.578959     -7.720860      3.349515
  H      -6.293317     -7.297354      3.108211
  H      -5.094236     -7.321924      4.400850
  H      -4.580998     -6.497921      1.495574
  H      -4.040889     -8.032593      2.235517
  H      -2.106579     -3.998858      0.656960
  H      -3.735267     -4.627520      0.786808
  H      -1.247042     -5.490603      2.353978
  H      -2.074683     -6.444136      1.087176
  C      -1.938307     -0.790257     -3.523400
  C      -2.353132     -0.623516     -2.063039
  C      -2.955430     -1.920423     -1.498175
  N      -3.402171     -1.912138     -0.110503
  C      -4.546334     -1.046422      0.147592
  C      -5.068206     -1.288550      1.558229
  C      -3.961786     -1.133760      2.596100
  C      -2.751161     -2.046053      2.296830
  C      -1.593394     -1.727234      3.282733
  C      -1.083232     -0.278629      3.384855
  C       0.187275     -0.434632      4.225066
  C       0.857393     -1.698359      3.650534
  C      -0.301866     -2.559002      3.082550
  C      -2.331412     -1.688957      0.851798
  C     -10.082896      0.376936      4.789586
  C      -9.842047     -1.109159      5.049342
  C      -8.495978     -1.568025      4.493212
  N      -8.277254     -3.006273      4.583794
  C      -8.225146     -3.476152      5.969410
  C      -7.681725     -4.911327      6.039808
  C      -7.868593     -5.624343      4.705881
  C      -7.012508     -4.935937      3.611622
  C      -7.589458     -5.290987      2.202943
  C      -9.041969     -4.797552      1.958320
  C      -9.090732     -4.419252      0.472535
  C      -7.712566     -3.794000      0.232948
  C      -6.763533     -4.713185      1.017259
  C      -7.083075     -3.407330      3.842278
  C      -1.920190     -9.880431     10.471553
  C      -2.467110     -8.611732      9.820148
  C      -2.318549     -8.651219      8.288743
  N      -2.809205     -7.506310      7.533764
  C      -4.269004     -7.311939      7.576089
  C      -4.648764     -6.018014      8.290154
  C      -4.027659     -4.805738      7.582525
  C      -2.612966     -5.083800      6.987688
  C      -1.694100     -3.839282      7.196696
  C      -1.565639     -3.314826      8.663667
  C      -0.057814     -3.132760      8.928318
  C       0.546784     -2.956803      7.531399
  C      -0.236458     -3.973451      6.696531
  C      -2.049186     -6.285932      7.776647
  H      -1.503398      0.133404     -3.931130
  H      -2.801505     -1.059256     -4.152067
  H      -1.188632     -1.589540     -3.633554
  H      -3.086101      0.194406     -1.975232
  H      -1.479330     -0.326886     -1.460114
  H      -3.821150     -2.209730     -2.119998
  H      -2.209590     -2.730155     -1.602547
  H      -4.284803      0.032446      0.036710
  H      -5.324400     -1.271261     -0.600021
  H      -5.892578     -0.591424      1.774094
  H      -5.475921     -2.306779      1.614390
  H      -3.607709     -0.089660      2.587471
  H      -4.339914     -1.339613      3.602864
  H      -1.998462     -1.984016      4.276150
  H      -0.824715      0.124356      2.391205
  H      -1.815802      0.401569      3.840174
  H       0.842627      0.447894      4.200440
  H      -0.096740     -0.604320      5.276151
  H       1.553878     -1.419040      2.845437
  H       1.447287     -2.233649      4.408491
  H      -0.383536     -3.530583      3.588300
  H      -0.130302     -2.776654      2.018146
  H      -1.446271     -2.253243      0.524195
  H      -2.017268     -0.624060      0.875372
  H      -9.294057      0.992693      5.248296
  H     -10.089160      0.595850      3.710570
  H     -11.046427      0.705675      5.204207
  H      -9.890304     -1.302340      6.132465
  H     -10.639973     -1.712497      4.585190
  H      -7.677436     -1.005817      5.003429
  H      -8.443480     -1.294298      3.425597
  H      -9.241584     -3.431045      6.390308
  H      -7.590629     -2.801628      6.590235
  H      -6.607812     -4.890911      6.269527
  H      -8.171864     -5.457770      6.858841
  H      -7.586314     -6.684447      4.784896
  H      -8.928027     -5.594707      4.412123
  H      -7.602388     -6.388874      2.118188
  H      -9.789513     -5.556550      2.228786
  H      -9.246512     -3.910742      2.577155
  H      -9.202586     -5.322539     -0.151501
  H      -9.925785     -3.745295      0.230301
  H      -7.693461     -2.776348      0.658338
  H      -7.445119     -3.707318     -0.830372
  H      -5.860356     -4.200567      1.373375
  H      -6.419760     -5.531673      0.365621
  H      -6.157241     -3.082305      4.353631
  H      -7.100601     -2.884934      2.876227
  H      -2.448318    -10.774056     10.103627
  H      -2.027831     -9.855786     11.565319
  H      -0.850838    -10.012662     10.244193
  H      -3.531014     -8.487302     10.082002
  H      -1.940045     -7.731914     10.222679
  H      -1.248117     -8.777898      8.042262
  H      -2.831388     -9.552484      7.909139
  H      -4.732571     -8.179203      8.070850
  H      -4.662995     -7.276637      6.544003
  H      -4.309316     -6.070229      9.337904
  H      -5.744157     -5.913422      8.320578
  H      -4.671458     -4.493215      6.752324
  H      -3.987534     -3.958487      8.279188
  H      -2.165516     -3.053288      6.590752
  H      -2.022606     -3.994407      9.396127
  H      -2.092249     -2.353922      8.762950
  H       0.159862     -2.297535      9.609208
  H       0.355415     -4.045691      9.388615
  H       1.635048     -3.113992      7.502028
  H       0.349688     -1.936340      7.162527
  H       0.160279     -4.981452      6.897242
  H      -0.150498     -3.799556      5.616189
  H      -2.043599     -5.981938      8.843426
  H      -0.996213     -6.487764      7.526534
  N      -4.153229     -2.928803      5.158799
  N      -4.641332     -2.023164      5.918404
  H      -3.936260     -1.628064      6.561205
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.088121553520
  N      -3.092728     -3.502473      2.522139
  C      -2.821109     -4.419127      1.407133
  C      -2.232620     -5.722320      1.916990
  N      -3.089962     -6.280180      2.979079
  C      -4.288391     -6.974376      2.463788
  C      -5.393654     -6.787844      3.491185
  N      -5.603089     -5.355256      3.731471
  Mo     -3.869753     -4.398752      4.146745
  N      -2.734734     -5.378351      5.542585
  C      -1.694604     -6.240731      4.965858
  C      -2.331568     -7.129535      3.921012
  H      -1.233661     -6.890038      5.720228
  H      -0.867193     -5.660125      4.515709
  H      -3.034616     -7.806303      4.424026
  H      -1.588672     -7.739911      3.376653
  H      -6.310199     -7.275828      3.132715
  H      -5.116560     -7.305367      4.429006
  H      -4.589543     -6.502934      1.519613
  H      -4.065084     -8.039351      2.268177
  H      -2.103180     -4.004321      0.688710
  H      -3.740793     -4.610728      0.825403
  H      -1.247705     -5.517012      2.361917
  H      -2.097999     -6.453787      1.097759
  C      -2.124827     -0.698713     -3.485350
  C      -2.467057     -0.552550     -2.004099
  C      -3.080810     -1.843927     -1.439077
  N      -3.464694     -1.853217     -0.032530
  C      -4.570006     -0.960262      0.294264
  C      -5.037182     -1.221171      1.719879
  C      -3.881554     -1.121798      2.710425
  C      -2.706564     -2.057965      2.343147
  C      -1.493114     -1.792423      3.273361
  C      -0.961911     -0.353779      3.408101
  C       0.358676     -0.558028      4.155275
  C       0.977127     -1.796883      3.477844
  C      -0.225234     -2.620652      2.945485
  C      -2.344896     -1.684273      0.885094
  C     -10.174616      0.364844      4.658270
  C      -9.904899     -1.107298      4.965352
  C      -8.560948     -1.564027      4.401902
  N      -8.317949     -2.995650      4.537864
  C      -8.228017     -3.417451      5.940650
  C      -7.667453     -4.845225      6.043375
  C      -7.870499     -5.595469      4.733033
  C      -7.029466     -4.930172      3.614406
  C      -7.594360     -5.342312      2.218227
  C      -9.019408     -4.802587      1.919554
  C      -9.019712     -4.487120      0.417972
  C      -7.606854     -3.940826      0.179761
  C      -6.720822     -4.870443      1.020956
  C      -7.128683     -3.396860      3.788885
  C      -1.938685     -9.897165     10.429843
  C      -2.479202     -8.619070      9.791506
  C      -2.318299     -8.638266      8.261170
  N      -2.801176     -7.482237      7.517318
  C      -4.262015     -7.285183      7.551878
  C      -4.638309     -6.001349      8.280919
  C      -4.013821     -4.785011      7.585113
  C      -2.593202     -5.055472      6.999021
  C      -1.685981     -3.807996      7.228659
  C      -1.597514     -3.291858      8.701958
  C      -0.098404     -3.108529      9.009350
  C       0.542800     -2.920804      7.630832
  C      -0.214417     -3.934667      6.768616
  C      -2.040373     -6.266348      7.783623
  H      -1.682504      0.221186     -3.893567
  H      -3.023558     -0.929293     -4.078420
  H      -1.404541     -1.516061     -3.646983
  H      -3.171046      0.283544     -1.865453
  H      -1.558195     -0.294206     -1.436478
  H      -3.981494     -2.095570     -2.026616
  H      -2.363905     -2.671663     -1.593598
  H      -4.280700      0.112640      0.195992
  H      -5.386125     -1.144849     -0.423090
  H      -5.829073     -0.504479      1.988864
  H      -5.477477     -2.225845      1.769460
  H      -3.498127     -0.087960      2.703364
  H      -4.223203     -1.328821      3.728642
  H      -1.833934     -2.096679      4.277583
  H      -0.763273      0.091115      2.419039
  H      -1.656421      0.310302      3.939984
  H       1.019337      0.320369      4.128747
  H       0.142042     -0.774723      5.213865
  H       1.621996     -1.483295      2.643034
  H       1.610098     -2.372521      4.168244
  H      -0.281861     -3.618023      3.400768
  H      -0.128046     -2.780677      1.861824
  H      -1.493494     -2.268906      0.506656
  H      -1.994962     -0.630821      0.912779
  H      -9.387675      1.008180      5.080989
  H     -10.203274      0.545792      3.572519
  H     -11.135927      0.693207      5.078548
  H      -9.930482     -1.262399      6.055269
  H     -10.701353     -1.739049      4.537780
  H      -7.743068     -0.972983      4.877181
  H      -8.532028     -1.327432      3.323651
  H      -9.236971     -3.372875      6.379582
  H      -7.585252     -2.719636      6.520572
  H      -6.588112     -4.808937      6.254531
  H      -8.138958     -5.374561      6.884407
  H      -7.582767     -6.652521      4.835444
  H      -8.933327     -5.575570      4.450907
  H      -7.653442     -6.442082      2.195630
  H      -9.803713     -5.517425      2.205661
  H      -9.198621     -3.882985      2.496557
  H      -9.163549     -5.410213     -0.169485
  H      -9.815516     -3.784598      0.129173
  H      -7.538673     -2.908386      0.563894
  H      -7.316198     -3.913959     -0.880727
  H      -5.796897     -4.389893      1.367050
  H      -6.413305     -5.737506      0.415387
  H      -6.210337     -3.030605      4.269895
  H      -7.179476     -2.914902      2.803199
  H      -2.464846    -10.785090     10.045705
  H      -2.055013     -9.887116     11.522937
  H      -0.867691    -10.027524     10.209223
  H      -3.544979     -8.497039     10.046420
  H      -1.954608     -7.745428     10.210345
  H      -1.246039     -8.763122      8.021655
  H      -2.829212     -9.533369      7.864922
  H      -4.731782     -8.157629      8.031462
  H      -4.651671     -7.230656      6.517973
  H      -4.300747     -6.066902      9.328572
  H      -5.733198     -5.892963      8.310176
  H      -4.655945     -4.468419      6.757981
  H      -3.981304     -3.940687      8.285600
  H      -2.147891     -3.017851      6.617466
  H      -2.073337     -3.975743      9.417537
  H      -2.128999     -2.332993      8.790300
  H       0.097867     -2.277186      9.701281
  H       0.304673     -4.023470      9.474637
  H       1.631836     -3.074889      7.629065
  H       0.351912     -1.898255      7.265376
  H       0.178492     -4.941988      6.977349
  H      -0.097190     -3.756049      5.693197
  H      -2.049264     -5.972507      8.853029
  H      -0.984577     -6.468439      7.547493
  N      -4.237235     -2.957237      5.142764
  N      -4.661119     -2.042329      5.843664
  H      -3.901892     -1.633085      6.425065
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.090001678071
  N      -3.082097     -3.518494      2.545066
  C      -2.794623     -4.422171      1.420658
  C      -2.234066     -5.740422      1.914039
  N      -3.117175     -6.300155      2.952010
  C      -4.324121     -6.961571      2.413148
  C      -5.441835     -6.770942      3.428308
  N      -5.639763     -5.338992      3.697288
  Mo     -3.884309     -4.438600      4.140266
  N      -2.739614     -5.408895      5.512596
  C      -1.716914     -6.290161      4.930632
  C      -2.377952     -7.167598      3.891155
  H      -1.263125     -6.945646      5.683132
  H      -0.885180     -5.718472      4.475748
  H      -3.095320     -7.827996      4.395896
  H      -1.649238     -7.794978      3.346264
  H      -6.360941     -7.236518      3.047046
  H      -5.190563     -7.315388      4.358193
  H      -4.602498     -6.469370      1.473064
  H      -4.119721     -8.027748      2.203460
  H      -2.055960     -4.002493      0.725882
  H      -3.701928     -4.590188      0.813264
  H      -1.253398     -5.557548      2.377100
  H      -2.098596     -6.460027      1.084459
  C      -1.796754     -0.882883     -3.478339
  C      -2.265878     -0.703144     -2.036049
  C      -2.837946     -2.010577     -1.464262
  N      -3.332216     -1.991903     -0.092614
  C      -4.516101     -1.164449      0.108525
  C      -5.075527     -1.400214      1.504928
  C      -4.007279     -1.179163      2.570916
  C      -2.759256     -2.061481      2.341069
  C      -1.644955     -1.700072      3.359208
  C      -1.178230     -0.235621      3.454786
  C       0.074923     -0.341355      4.328016
  C       0.794077     -1.595693      3.793282
  C      -0.324495     -2.497246      3.206454
  C      -2.302358     -1.716998      0.901857
  C     -10.116884      0.414335      4.803712
  C      -9.880771     -1.072943      5.062351
  C      -8.541287     -1.538819      4.495736
  N      -8.328780     -2.979463      4.583744
  C      -8.241872     -3.448676      5.973525
  C      -7.694120     -4.885652      6.029184
  C      -7.907166     -5.593625      4.697139
  C      -7.065380     -4.899310      3.597462
  C      -7.643991     -5.253042      2.188807
  C      -9.100765     -4.767291      1.949897
  C      -9.152794     -4.365545      0.469988
  C      -7.776366     -3.733802      0.236128
  C      -6.823891     -4.660693      1.006051
  C      -7.145217     -3.372137      3.821576
  C      -1.829622     -9.894220     10.424275
  C      -2.386351     -8.620528      9.790932
  C      -2.270274     -8.653323      8.256909
  N      -2.772136     -7.502651      7.516960
  C      -4.231353     -7.302389      7.591724
  C      -4.582567     -6.011283      8.318254
  C      -3.976019     -4.805129      7.590364
  C      -2.571034     -5.081035      6.968375
  C      -1.658798     -3.833082      7.157192
  C      -1.500010     -3.321556      8.627257
  C       0.012562     -3.147335      8.865302
  C       0.589365     -2.953339      7.459355
  C      -0.211987     -3.957599      6.625547
  C      -2.001054     -6.286339      7.750901
  H      -1.383768      0.048607     -3.891047
  H      -2.627983     -1.197087     -4.128709
  H      -1.014196     -1.654775     -3.547399
  H      -3.031648      0.087684     -1.989588
  H      -1.424460     -0.361518     -1.411374
  H      -3.670165     -2.345782     -2.108354
  H      -2.058663     -2.792716     -1.525980
  H      -4.290424     -0.078995     -0.015747
  H      -5.259352     -1.433143     -0.659616
  H      -5.934549     -0.732666      1.683417
  H      -5.448324     -2.431640      1.566536
  H      -3.680961     -0.126207      2.529655
  H      -4.416582     -1.342614      3.568795
  H      -2.069969     -1.957953      4.345625
  H      -0.905797      0.157831      2.461677
  H      -1.941912      0.429586      3.879924
  H       0.705669      0.558843      4.301863
  H      -0.230324     -0.497206      5.375155
  H       1.504957     -1.310493      3.003071
  H       1.376883     -2.102669      4.575588
  H      -0.390807     -3.466373      3.718481
  H      -0.118321     -2.719709      2.150041
  H      -1.390338     -2.259458      0.615116
  H      -2.020761     -0.642645      0.912703
  H      -9.320614      1.025899      5.255244
  H     -10.131464      0.632904      3.724638
  H     -11.075014      0.748627      5.226545
  H      -9.919722     -1.264437      6.146117
  H     -10.686121     -1.672707      4.606643
  H      -7.716067     -0.983024      4.999972
  H      -8.492354     -1.264322      3.426205
  H      -9.250853     -3.409701      6.412273
  H      -7.591035     -2.777465      6.574249
  H      -6.613238     -4.865931      6.237786
  H      -8.167686     -5.437170      6.854718
  H      -7.626756     -6.655394      4.764918
  H      -8.971013     -5.556844      4.419036
  H      -7.649871     -6.350448      2.095893
  H      -9.841732     -5.537097      2.207506
  H      -9.315025     -3.895410      2.584963
  H      -9.262821     -5.259077     -0.168211
  H      -9.990063     -3.689992      0.239623
  H      -7.752329     -2.722742      0.677080
  H      -7.511794     -3.632283     -0.826670
  H      -5.922940     -4.146135      1.364474
  H      -6.479068     -5.471043      0.344604
  H      -6.226686     -3.031945      4.312964
  H      -7.191259     -2.859170      2.851753
  H      -2.368466    -10.784349     10.063551
  H      -1.913796     -9.874384     11.520204
  H      -0.765807    -10.028700     10.173483
  H      -3.443966     -8.494059     10.075862
  H      -1.848116     -7.744413     10.186652
  H      -1.205661     -8.782498      7.987362
  H      -2.794283     -9.550585      7.883278
  H      -4.688746     -8.169311      8.092859
  H      -4.651511     -7.255249      6.569358
  H      -4.215535     -6.067096      9.356525
  H      -5.675924     -5.898552      8.377264
  H      -4.643076     -4.499395      6.780422
  H      -3.925807     -3.951016      8.278444
  H      -2.151816     -3.039472      6.572306
  H      -1.945497     -4.005382      9.361807
  H      -2.022055     -2.360366      8.742243
  H       0.244796     -2.321028      9.552151
  H       0.432492     -4.066897      9.305790
  H       1.676317     -3.112294      7.404899
  H       0.386558     -1.926945      7.111730
  H       0.185991     -4.967920      6.807429
  H      -0.146525     -3.770896      5.546539
  H      -1.981650     -5.982520      8.817561
  H      -0.952376     -6.494799      7.490235
  N      -4.295640     -3.015430      5.136594
  N      -4.672145     -2.075239      5.830171
  H      -3.893840     -1.682941      6.401209
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.091224766646
  N      -3.095497     -3.503796      2.547755
  C      -2.811628     -4.399089      1.413395
  C      -2.244066     -5.719915      1.891254
  N      -3.114964     -6.290726      2.934574
  C      -4.319669     -6.962873      2.405903
  C      -5.430731     -6.784633      3.429607
  N      -5.642724     -5.351800      3.694084
  Mo     -3.888543     -4.447193      4.136366
  N      -2.721510     -5.405735      5.495057
  C      -1.700655     -6.281420      4.905190
  C      -2.363392     -7.156678      3.865274
  H      -1.243743     -6.940230      5.653461
  H      -0.872042     -5.704146      4.449555
  H      -3.073461     -7.822408      4.373608
  H      -1.635268     -7.778596      3.312514
  H      -6.344325     -7.267239      3.057273
  H      -5.163882     -7.323314      4.358565
  H      -4.607910     -6.472330      1.468177
  H      -4.107007     -8.027145      2.194418
  H      -2.079486     -3.972673      0.715829
  H      -3.722272     -4.565869      0.810206
  H      -1.259722     -5.538582      2.345762
  H      -2.114919     -6.432546      1.054449
  C      -1.783144     -0.765498     -3.433315
  C      -2.250069     -0.606906     -1.987831
  C      -2.844275     -1.915778     -1.442398
  N      -3.338664     -1.915893     -0.070970
  C      -4.507615     -1.072882      0.147009
  C      -5.069693     -1.327202      1.539240
  C      -3.997640     -1.148948      2.608415
  C      -2.763829     -2.044863      2.359835
  C      -1.649505     -1.705525      3.385645
  C      -1.227756     -0.234631      3.559089
  C       0.037810     -0.347343      4.414286
  C       0.789569     -1.549010      3.808741
  C      -0.305688     -2.449652      3.178517
  C      -2.304190     -1.677787      0.926941
  C     -10.123999      0.427086      4.654023
  C      -9.869861     -1.044659      4.976535
  C      -8.547501     -1.531758      4.388717
  N      -8.323651     -2.964948      4.542112
  C      -8.190714     -3.356772      5.951035
  C      -7.629490     -4.784362      6.068711
  C      -7.876345     -5.567096      4.784636
  C      -7.077435     -4.929658      3.619897
  C      -7.718203     -5.362523      2.257400
  C      -9.152471     -4.812352      2.014828
  C      -9.227182     -4.522560      0.509678
  C      -7.823483     -4.001669      0.187630
  C      -6.905428     -4.924106      1.004483
  C      -7.158432     -3.391930      3.766136
  C      -1.894806     -9.899328     10.422168
  C      -2.424740     -8.615079      9.787146
  C      -2.322562     -8.657883      8.252381
  N      -2.801712     -7.498577      7.511260
  C      -4.254166     -7.262039      7.596454
  C      -4.570832     -5.955624      8.314797
  C      -3.936584     -4.770281      7.575627
  C      -2.542370     -5.085391      6.948848
  C      -1.588273     -3.868686      7.119104
  C      -1.443163     -3.303281      8.571734
  C       0.069590     -3.187467      8.842803
  C       0.689672     -3.079700      7.445775
  C      -0.136355     -4.081691      6.634346
  C      -1.998297     -6.301417      7.732069
  H      -1.354607      0.167092     -3.827304
  H      -2.619073     -1.052984     -4.090048
  H      -1.013428     -1.548708     -3.517563
  H      -3.002478      0.195636     -1.925692
  H      -1.403506     -0.292098     -1.356081
  H      -3.681352     -2.224389     -2.093533
  H      -2.077982     -2.709323     -1.518930
  H      -4.263671      0.010931      0.044454
  H      -5.255289     -1.313527     -0.626233
  H      -5.915114     -0.647378      1.732803
  H      -5.462080     -2.351782      1.582126
  H      -3.653500     -0.100580      2.588296
  H      -4.411352     -1.323472      3.602926
  H      -2.057710     -2.030825      4.360001
  H      -0.979409      0.220980      2.586132
  H      -2.007860      0.381404      4.026819
  H       0.640482      0.572208      4.429786
  H      -0.250318     -0.567031      5.454997
  H       1.487342     -1.200700      3.032207
  H       1.391167     -2.080737      4.559899
  H      -0.337380     -3.448157      3.633258
  H      -0.100407     -2.604236      2.110016
  H      -1.401514     -2.226889      0.625761
  H      -2.007116     -0.607806      0.960360
  H      -9.317026      1.063917      5.047977
  H     -10.176299      0.592443      3.566742
  H     -11.069467      0.777022      5.092249
  H      -9.871424     -1.183620      6.069147
  H     -10.685829     -1.669788      4.577592
  H      -7.709247     -0.946780      4.836681
  H      -8.535491     -1.311237      3.306555
  H      -9.186033     -3.299944      6.417437
  H      -7.527867     -2.647765      6.494699
  H      -6.544520     -4.744321      6.241643
  H      -8.072154     -5.291838      6.938428
  H      -7.583869     -6.620786      4.902248
  H      -8.948999     -5.555109      4.539343
  H      -7.793499     -6.460591      2.257467
  H      -9.926658     -5.517627      2.348558
  H      -9.303553     -3.884267      2.585222
  H      -9.413775     -5.453446     -0.052701
  H     -10.027949     -3.814150      0.250101
  H      -7.723224     -2.962747      0.543020
  H      -7.588231     -4.002374     -0.886808
  H      -5.961058     -4.443674      1.290701
  H      -6.637279     -5.807106      0.403491
  H      -6.224971     -3.021686      4.212806
  H      -7.233951     -2.929113      2.773343
  H      -2.459015    -10.777324     10.070607
  H      -1.968879     -9.872049     11.518667
  H      -0.836955    -10.061795     10.162903
  H      -3.476424     -8.460643     10.080255
  H      -1.861251     -7.750907     10.173934
  H      -1.263842     -8.814862      7.974538
  H      -2.872127     -9.543391      7.887494
  H      -4.727380     -8.114163      8.107946
  H      -4.680097     -7.215580      6.577060
  H      -4.202072     -6.012587      9.352342
  H      -5.661009     -5.814224      8.376189
  H      -4.600531     -4.454225      6.765172
  H      -3.861025     -3.912878      8.257474
  H      -2.027402     -3.080844      6.487255
  H      -1.938091     -3.934947      9.321412
  H      -1.922554     -2.315164      8.633827
  H       0.322699     -2.344038      9.500966
  H       0.435256     -4.105487      9.332135
  H       1.769221     -3.289477      7.426729
  H       0.542562     -2.061022      7.048970
  H       0.207310     -5.101239      6.870619
  H      -0.035263     -3.947926      5.550273
  H      -1.961260     -5.994133      8.797292
  H      -0.957567     -6.538798      7.462324
  N      -4.308807     -3.037167      5.149218
  N      -4.688104     -2.068273      5.873961
  H      -3.930868     -1.694679      6.477404
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.090193834393
  N      -2.982362     -3.555535      2.516404
  C      -2.699194     -4.486523      1.410974
  C      -2.177804     -5.808274      1.941251
  N      -3.090110     -6.329523      2.977243
  C      -4.295447     -6.981963      2.427882
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  N      -2.739530     -5.385005      5.524418
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  H      -1.326859     -6.969170      5.771628
  H      -0.870294     -5.780507      4.548673
  H      -3.142957     -7.817340      4.459950
  H      -1.674233     -7.855209      3.440623
  H      -6.342856     -7.219909      3.022410
  H      -5.205024     -7.279174      4.359954
  H      -4.542336     -6.505066      1.471066
  H      -4.105258     -8.056007      2.246934
  H      -1.938933     -4.099096      0.721409
  H      -3.600681     -4.646320      0.791296
  H      -1.200569     -5.639104      2.415848
  H      -2.045607     -6.546482      1.127699
  C      -1.928830     -0.808979     -3.535766
  C      -2.341149     -0.658150     -2.072923
  C      -2.894762     -1.975781     -1.506272
  N      -3.336636     -1.983445     -0.117160
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  C      -5.013355     -1.426848      1.559545
  C      -3.904149     -1.220778      2.583826
  C      -2.667406     -2.099448      2.294020
  C      -1.521548     -1.740534      3.275689
  C      -1.138223     -0.261397      3.464046
  C       0.165047     -0.355224      4.262896
  C       0.926630     -1.516879      3.594415
  C      -0.166896     -2.434328      2.985931
  C      -2.266074     -1.740021      0.841884
  C     -10.069770      0.441387      4.861761
  C      -9.811897     -1.042150      5.120746
  C      -8.497715     -1.504905      4.496322
  N      -8.273744     -2.943217      4.589975
  C      -8.126640     -3.388439      5.982143
  C      -7.572523     -4.821860      6.041397
  C      -7.835451     -5.550573      4.729783
  C      -7.039238     -4.874705      3.585519
  C      -7.681211     -5.265411      2.212594
  C      -9.123203     -4.725317      1.998380
  C      -9.209199     -4.384512      0.504623
  C      -7.813319     -3.836911      0.191420
  C      -6.878869     -4.773871      0.972599
  C      -7.116276     -3.342150      3.784740
  C      -1.813328     -9.934097     10.379597
  C      -2.404098     -8.671199      9.755580
  C      -2.243647     -8.666921      8.225168
  N      -2.770066     -7.521502      7.494677
  C      -4.236345     -7.378679      7.534593
  C      -4.655470     -6.110927      8.268761
  C      -4.075765     -4.875135      7.568929
  C      -2.640563     -5.085371      6.992736
  C      -1.781269     -3.809460      7.236274
  C      -1.706499     -3.300092      8.714744
  C      -0.213515     -3.069259      9.020338
  C       0.418512     -2.850596      7.641909
  C      -0.307042     -3.883298      6.775498
  C      -2.052441     -6.282378      7.772596
  H      -1.529836      0.130058     -3.945122
  H      -2.785518     -1.108359     -4.159561
  H      -1.151555     -1.580692     -3.650998
  H      -3.102109      0.133291     -1.980507
  H      -1.475110     -0.331488     -1.474437
  H      -3.750870     -2.297224     -2.125679
  H      -2.119781     -2.757579     -1.612073
  H      -4.289029     -0.072280      0.038022
  H      -5.282525     -1.412372     -0.597499
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  H      -5.379606     -2.460871      1.619873
  H      -3.578971     -0.167110      2.542679
  H      -4.274652     -1.397502      3.598472
  H      -1.871894     -2.100581      4.258993
  H      -0.945536      0.222706      2.491881
  H      -1.915556      0.319495      3.978675
  H       0.739455      0.582246      4.277231
  H      -0.072014     -0.609587      5.309223
  H       1.579819     -1.127008      2.799141
  H       1.575349     -2.048666      4.305109
  H      -0.148310     -3.447094      3.407844
  H      -0.005969     -2.549314      1.904595
  H      -1.374543     -2.289896      0.508468
  H      -1.967918     -0.670031      0.859484
  H      -9.257426      1.061828      5.270492
  H     -10.136442      0.650693      3.782868
  H     -11.009224      0.773036      5.326357
  H      -9.798942     -1.225688      6.206671
  H     -10.633301     -1.650694      4.707452
  H      -7.653359     -0.937800      4.955937
  H      -8.502296     -1.242149      3.424150
  H      -9.116851     -3.344891      6.460988
  H      -7.454657     -2.703389      6.544936
  H      -6.485801     -4.796847      6.206630
  H      -8.012297     -5.359844      6.894051
  H      -7.550299     -6.610593      4.802414
  H      -8.909614     -5.520198      4.493104
  H      -7.744490     -6.363679      2.174666
  H      -9.886307     -5.452550      2.310261
  H      -9.283203     -3.820425      2.602618
  H      -9.389317     -5.297545     -0.088403
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  H      -7.723212     -2.808442      0.579016
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  H      -5.938734     -4.290622      1.270884
  H      -6.601907     -5.632655      0.341266
  H      -6.177134     -2.988155      4.234721
  H      -7.201575     -2.844331      2.809148
  H      -2.304814    -10.837690      9.986210
  H      -1.928655     -9.940401     11.472844
  H      -0.738337    -10.019987     10.156725
  H      -3.473714     -8.593884     10.011961
  H      -1.913937     -7.782292     10.184005
  H      -1.167610     -8.748074      7.983951
  H      -2.720707     -9.575949      7.818460
  H      -4.671586     -8.270024      8.011855
  H      -4.631884     -7.334343      6.502371
  H      -4.313671     -6.166159      9.315654
  H      -5.753653     -6.038578      8.299709
  H      -4.729867     -4.597049      6.738141
  H      -4.086030     -4.023482      8.261865
  H      -2.269457     -3.028849      6.632648
  H      -2.157741     -4.004620      9.426449
  H      -2.269250     -2.359752      8.811065
  H      -0.043448     -2.236591      9.717771
  H       0.220343     -3.973417      9.478788
  H       1.512026     -2.969242      7.636343
  H       0.193704     -1.832427      7.282735
  H       0.117182     -4.878923      6.979288
  H      -0.197015     -3.697993      5.701070
  H      -2.075107     -5.996395      8.844494
  H      -0.989888     -6.450542      7.540377
  N      -4.250330     -2.988662      5.064496
  N      -4.613370     -1.986811      5.747404
  H      -3.876329     -1.660738      6.395438
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.091636449420
  N      -3.042231     -3.526190      2.544561
  C      -2.795420     -4.435173      1.413883
  C      -2.257663     -5.764063      1.909434
  N      -3.137770     -6.302590      2.964375
  C      -4.355125     -6.950789      2.437899
  C      -5.459771     -6.742828      3.456391
  N      -5.638536     -5.304005      3.712275
  Mo     -3.860080     -4.433007      4.138340
  N      -2.703077     -5.383817      5.510482
  C      -1.715117     -6.305005      4.929550
  C      -2.412528     -7.175268      3.909108
  H      -1.277171     -6.967529      5.684243
  H      -0.872469     -5.762926      4.458521
  H      -3.144472     -7.801702      4.436118
  H      -1.711311     -7.835554      3.366370
  H      -6.382728     -7.206405      3.080109
  H      -5.211025     -7.285897      4.388051
  H      -4.631244     -6.458456      1.496161
  H      -4.166301     -8.020828      2.233932
  H      -2.054528     -4.034802      0.709965
  H      -3.716107     -4.584934      0.819593
  H      -1.266519     -5.600160      2.357517
  H      -2.148861     -6.489491      1.081469
  C      -1.885918     -0.683828     -3.451363
  C      -2.314132     -0.556712     -1.990826
  C      -2.891035     -1.878145     -1.457191
  N      -3.350391     -1.907309     -0.074056
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  C      -5.041040     -1.367073      1.592903
  C      -3.942835     -1.181811      2.631631
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  C       0.159556     -0.424173      4.339292
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  C      -2.287543     -1.702823      0.903775
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  C      -7.892491     -5.547939      4.744724
  C      -7.068169     -4.880667      3.615153
  C      -7.652036     -5.317066      2.233404
  C      -9.099141     -4.821691      1.961575
  C      -9.143532     -4.524617      0.456822
  C      -7.752303     -3.947839      0.172634
  C      -6.818870     -4.836139      1.010011
  C      -7.183119     -3.346358      3.773317
  C      -1.876470     -9.894551     10.443213
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  N      -2.796288     -7.491560      7.538360
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  C      -4.561684     -5.956555      8.346096
  C      -3.936299     -4.774850      7.595226
  C      -2.536442     -5.075483      6.974502
  C      -1.607608     -3.841072      7.180262
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  C       0.107783     -3.223260      8.872287
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  C      -1.994805     -6.292091      7.759073
  H      -1.471085      0.258203     -3.837380
  H      -2.738486     -0.960709     -4.090937
  H      -1.116319     -1.462308     -3.572579
  H      -3.066383      0.242181     -1.891833
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  H      -3.743066     -2.176664     -2.093449
  H      -2.124329     -2.667299     -1.568895
  H      -4.285776      0.010381      0.107928
  H      -5.284186     -1.306777     -0.566643
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  H      -5.409802     -2.401387      1.632100
  H      -3.606355     -0.131530      2.602941
  H      -4.324423     -1.364915      3.642034
  H      -1.963118     -2.064452      4.327838
  H      -0.884908      0.168245      2.532925
  H      -1.878373      0.344836      3.997132
  H       0.781901      0.482263      4.340205
  H      -0.111954     -0.634741      5.387079
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  H      -0.296151     -3.519631      3.544317
  H      -0.071373     -2.660077      2.028381
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  H     -10.291751      0.572158      3.554627
  H     -11.228072      0.711042      5.059053
  H     -10.007637     -1.235800      6.036437
  H     -10.771970     -1.717322      4.517173
  H      -7.821148     -0.927548      4.863980
  H      -8.603507     -1.288941      3.308333
  H      -9.291870     -3.335719      6.367295
  H      -7.649103     -2.653943      6.504894
  H      -6.620985     -4.732983      6.256046
  H      -8.162590     -5.312953      6.893977
  H      -7.587134     -6.599660      4.852153
  H      -8.956690     -5.547974      4.465728
  H      -7.686132     -6.417711      2.221140
  H      -9.852940     -5.560654      2.268844
  H      -9.300240     -3.905952      2.536370
  H      -9.280086     -5.458306     -0.115443
  H      -9.964227     -3.846170      0.180584
  H      -7.702961     -2.906104      0.532399
  H      -7.489777     -3.936084     -0.895437
  H      -5.902090     -4.319308      1.326315
  H      -6.496872     -5.703598      0.412690
  H      -6.272667     -2.962090      4.250454
  H      -7.240582     -2.873992      2.782631
  H      -2.435520    -10.775095     10.089842
  H      -1.950696     -9.869886     11.539749
  H      -0.817683    -10.050223     10.183637
  H      -3.466467     -8.464477     10.104024
  H      -1.855636     -7.745415     10.199620
  H      -1.252124     -8.802071      7.997544
  H      -2.856945     -9.538038      7.908738
  H      -4.719033     -8.114334      8.139299
  H      -4.680548     -7.212506      6.608157
  H      -4.183619     -6.010720      9.380462
  H      -5.651296     -5.816087      8.416092
  H      -4.602402     -4.479424      6.781404
  H      -3.874902     -3.907279      8.265603
  H      -2.107286     -3.026970      6.632668
  H      -1.850308     -4.073306      9.384859
  H      -1.918967     -2.409673      8.814985
  H       0.363949     -2.423164      9.581446
  H       0.526208     -4.161601      9.272721
  H       1.740768     -3.156757      7.379059
  H       0.459084     -1.949452      7.150178
  H       0.223042     -4.974743      6.751129
  H      -0.129327     -3.734173      5.541633
  H      -1.958325     -5.981879      8.823908
  H      -0.954496     -6.531213      7.493231
  N      -4.248849     -3.001302      5.128721
  N      -4.577817     -2.023423      5.818601
  H      -3.837758     -1.766295      6.491613
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.092210822620
  N      -3.073900     -3.514539      2.542234
  C      -2.808712     -4.409369      1.405124
  C      -2.251940     -5.733087      1.887311
  N      -3.124793     -6.292116      2.936021
  C      -4.330395     -6.962933      2.406603
  C      -5.447246     -6.772760      3.418808
  N      -5.651263     -5.335354      3.675695
  Mo     -3.888126     -4.448577      4.124770
  N      -2.718443     -5.390073      5.489839
  C      -1.703936     -6.276062      4.902946
  C      -2.377465     -7.154498      3.873054
  H      -1.250291     -6.934534      5.652022
  H      -0.875766     -5.704687      4.439120
  H      -3.093027     -7.805206      4.393148
  H      -1.658208     -7.790331      3.324515
  H      -6.357813     -7.254005      3.038137
  H      -5.194886     -7.311543      4.351918
  H      -4.609384     -6.478282      1.462484
  H      -4.121620     -8.030046      2.205573
  H      -2.072157     -3.989721      0.706630
  H      -3.724453     -4.567412      0.806038
  H      -1.264111     -5.558533      2.337990
  H      -2.132156     -6.449757      1.052959
  C      -1.794916     -0.798880     -3.461839
  C      -2.247384     -0.638462     -2.011965
  C      -2.841057     -1.945162     -1.460658
  N      -3.324294     -1.942265     -0.085590
  C      -4.490906     -1.098872      0.141647
  C      -5.038204     -1.350423      1.540017
  C      -3.954660     -1.150310      2.591647
  C      -2.732398     -2.062024      2.344425
  C      -1.602078     -1.735167      3.356519
  C      -1.156464     -0.271239      3.523620
  C       0.115512     -0.403880      4.366081
  C       0.840864     -1.622130      3.760136
  C      -0.273527     -2.499555      3.130162
  C      -2.278102     -1.720521      0.905061
  C     -10.170384      0.397372      4.738057
  C      -9.916928     -1.082521      5.021180
  C      -8.578187     -1.546210      4.451199
  N      -8.354200     -2.983562      4.561335
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  C      -6.888904     -4.781593      0.990121
  C      -7.167456     -3.381801      3.800612
  C      -1.812067     -9.867097     10.438423
  C      -2.369843     -8.596477      9.799907
  C      -2.269795     -8.642218      8.265071
  N      -2.773438     -7.494252      7.522344
  C      -4.229655     -7.284883      7.611211
  C      -4.566835     -5.979258      8.322066
  C      -3.956474     -4.789226      7.570833
  C      -2.554465     -5.077256      6.949665
  C      -1.632085     -3.838622      7.134290
  C      -1.525465     -3.267714      8.588359
  C      -0.020769     -3.137686      8.892710
  C       0.626293     -3.011096      7.509758
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  H      -1.368442      0.132609     -3.860607
  H      -2.637888     -1.085100     -4.110026
  H      -1.027518     -1.583600     -3.553167
  H      -2.996631      0.166481     -1.942898
  H      -1.393667     -0.326371     -1.388535
  H      -3.684255     -2.251539     -2.104966
  H      -2.077812     -2.741088     -1.542925
  H      -4.249302     -0.014955      0.035148
  H      -5.245137     -1.341708     -0.624691
  H      -5.889358     -0.679307      1.737675
  H      -5.413641     -2.381192      1.597457
  H      -3.604774     -0.104882      2.541287
  H      -4.352195     -1.300237      3.597149
  H      -2.001592     -2.053200      4.335266
  H      -0.911732      0.179836      2.547242
  H      -1.921876      0.356234      3.999859
  H       0.734714      0.504767      4.370826
  H      -0.166466     -0.611744      5.410979
  H       1.545620     -1.289677      2.983076
  H       1.431432     -2.165985      4.511290
  H      -0.319713     -3.504202      3.571546
  H      -0.080405     -2.643970      2.057905
  H      -1.393820     -2.298689      0.601228
  H      -1.949813     -0.659225      0.928215
  H      -9.376530      1.025133      5.171209
  H     -10.196819      0.595972      3.655397
  H     -11.128099      0.729569      5.163325
  H      -9.944464     -1.255368      6.108470
  H     -10.719872     -1.698432      4.583230
  H      -7.753642     -0.974179      4.939283
  H      -8.542554     -1.289773      3.377589
  H      -9.261473     -3.387957      6.401279
  H      -7.610648     -2.727607      6.543988
  H      -6.605729     -4.809279      6.241764
  H      -8.144908     -5.386282      6.887635
  H      -7.604999     -6.645940      4.818849
  H      -8.969126     -5.576757      4.464975
  H      -7.758849     -6.390507      2.162217
  H      -9.907809     -5.499991      2.285221
  H      -9.323374     -3.863210      2.589759
  H      -9.377953     -5.336837     -0.106264
  H     -10.034962     -3.725575      0.250626
  H      -7.757303     -2.826021      0.588921
  H      -7.583224     -3.813338     -0.873626
  H      -5.960562     -4.286385      1.305062
  H      -6.588457     -5.632646      0.359050
  H      -6.246470     -3.030248      4.287204
  H      -7.214964     -2.881650      2.823774
  H      -2.358399    -10.757936     10.091016
  H      -1.884732     -9.837395     11.534946
  H      -0.751514    -10.008228     10.177769
  H      -3.424025     -8.463001     10.094318
  H      -1.823962     -7.719301     10.182712
  H      -1.208769     -8.778863      7.985406
  H      -2.802493     -9.539429      7.903745
  H      -4.684636     -8.142007      8.130915
  H      -4.661292     -7.255047      6.593000
  H      -4.193855     -6.022815      9.358669
  H      -5.659024     -5.855352      8.385588
  H      -4.627190     -4.500122      6.756214
  H      -3.901793     -3.921385      8.242455
  H      -2.079166     -3.061908      6.494310
  H      -2.032483     -3.900935      9.328494
  H      -2.013591     -2.283046      8.636793
  H       0.208854     -2.297052      9.563012
  H       0.344769     -4.055931      9.381825
  H       1.708742     -3.206109      7.511858
  H       0.474226     -1.991903      7.117289
  H       0.191517     -5.033867      6.904564
  H      -0.051862     -3.870920      5.593171
  H      -1.954007     -5.970121      8.797884
  H      -0.945821     -6.504675      7.463681
  N      -4.313270     -3.037297      5.129906
  N      -4.665177     -2.064482      5.832215
  H      -3.968030     -1.839321      6.563424
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.092566217379
  N      -3.049938     -3.533800      2.540005
  C      -2.780074     -4.439715      1.411123
  C      -2.238299     -5.765004      1.907879
  N      -3.125623     -6.309684      2.952624
  C      -4.331508     -6.974481      2.416139
  C      -5.454977     -6.770607      3.417862
  N      -5.649706     -5.329965      3.664332
  Mo     -3.883769     -4.452633      4.120473
  N      -2.730780     -5.391515      5.501944
  C      -1.721819     -6.293912      4.932815
  C      -2.395938     -7.172734      3.903229
  H      -1.284443     -6.952276      5.692739
  H      -0.881486     -5.736951      4.473504
  H      -3.123677     -7.810502      4.422719
  H      -1.679495     -7.821357      3.366040
  H      -6.365700     -7.248252      3.031845
  H      -5.214705     -7.305592      4.356379
  H      -4.598331     -6.492472      1.467159
  H      -4.128882     -8.044122      2.222391
  H      -2.034241     -4.033148      0.716561
  H      -3.691184     -4.595499      0.804557
  H      -1.253459     -5.595263      2.366327
  H      -2.116648     -6.488816      1.079885
  C      -1.803031     -0.713873     -3.442673
  C      -2.259895     -0.582821     -1.991212
  C      -2.832229     -1.907365     -1.460252
  N      -3.317710     -1.932778     -0.086408
  C      -4.498879     -1.113034      0.150305
  C      -5.043568     -1.391241      1.544752
  C      -3.964173     -1.188444      2.600696
  C      -2.726550     -2.075966      2.342981
  C      -1.607974     -1.734537      3.363673
  C      -1.174611     -0.266595      3.525605
  C       0.086035     -0.384514      4.387369
  C       0.827716     -1.602974      3.801739
  C      -0.271506     -2.491362      3.160584
  C      -2.277103     -1.706656      0.908330
  C     -10.134165      0.434900      4.702250
  C      -9.867325     -1.036595      5.015157
  C      -8.551197     -1.514871      4.405896
  N      -8.321679     -2.948642      4.545980
  C      -8.178930     -3.351299      5.950994
  C      -7.619674     -4.780181      6.053888
  C      -7.877752     -5.548939      4.763830
  C      -7.081558     -4.904504      3.600713
  C      -7.721535     -5.324195      2.234932
  C      -9.155878     -4.774589      1.995514
  C      -9.229063     -4.484703      0.490502
  C      -7.826662     -3.958599      0.169814
  C      -6.905246     -4.877802      0.987280
  C      -7.158107     -3.367946      3.760027
  C      -1.806993     -9.882423     10.423867
  C      -2.374631     -8.613111      9.791498
  C      -2.266523     -8.646858      8.256870
  N      -2.779523     -7.499325      7.520017
  C      -4.238066     -7.306075      7.606168
  C      -4.590963     -6.006433      8.320831
  C      -3.992772     -4.808745      7.572293
  C      -2.581921     -5.079136      6.961149
  C      -1.669901     -3.831808      7.150107
  C      -1.495963     -3.314959      8.617873
  C       0.020454     -3.170083      8.848415
  C       0.591889     -2.977033      7.439994
  C      -0.228938     -3.964991      6.606494
  C      -2.009988     -6.280838      7.744111
  H      -1.391926      0.230555     -3.826895
  H      -2.640266     -1.004601     -4.096277
  H      -1.022353     -1.484043     -3.544597
  H      -3.022707      0.208238     -1.911225
  H      -1.412317     -0.265671     -1.361971
  H      -3.669071     -2.218343     -2.110663
  H      -2.055505     -2.689073     -1.552812
  H      -4.276428     -0.023718      0.058129
  H      -5.247561     -1.359216     -0.620393
  H      -5.904257     -0.735006      1.749293
  H      -5.404209     -2.427996      1.588942
  H      -3.631669     -0.136597      2.566783
  H      -4.359760     -1.361452      3.604595
  H      -2.017246     -2.047416      4.340159
  H      -0.919107      0.178525      2.549230
  H      -1.950989      0.359361      3.985960
  H       0.699481      0.528044      4.393778
  H      -0.209372     -0.586404      5.429963
  H       1.543299     -1.272569      3.033745
  H       1.409100     -2.137906      4.566384
  H      -0.317373     -3.493794      3.606980
  H      -0.061727     -2.640390      2.092144
  H      -1.381478     -2.261826      0.596272
  H      -1.969811     -0.639534      0.947509
  H      -9.325014      1.074772      5.086637
  H     -10.203509      0.603976      3.616492
  H     -11.074989      0.777866      5.155713
  H      -9.852193     -1.180092      6.107025
  H     -10.685657     -1.664623      4.625585
  H      -7.708872     -0.929369      4.845447
  H      -8.558854     -1.287753      3.325404
  H      -9.171242     -3.297598      6.424269
  H      -7.512092     -2.646607      6.496327
  H      -6.532978     -4.744943      6.220209
  H      -8.058617     -5.294038      6.921702
  H      -7.590290     -6.605427      4.868347
  H      -8.951398     -5.528217      4.524490
  H      -7.799428     -6.421927      2.225794
  H      -9.928731     -5.482896      2.326403
  H      -9.308916     -3.848697      2.568788
  H      -9.412317     -5.416093     -0.072302
  H     -10.032132     -3.779188      0.230228
  H      -7.733022     -2.918297      0.524123
  H      -7.590801     -3.959094     -0.904507
  H      -5.962833     -4.394267      1.276996
  H      -6.630231     -5.758126      0.385461
  H      -6.222495     -3.003264      4.208467
  H      -7.235357     -2.895076      2.771486
  H      -2.342406    -10.776321     10.067434
  H      -1.885392     -9.861259     11.520193
  H      -0.743774    -10.010825     10.167535
  H      -3.431622     -8.492587     10.081381
  H      -1.839783     -7.733086     10.183263
  H      -1.202763     -8.769598      7.981398
  H      -2.787350     -9.547392      7.886615
  H      -4.684775     -8.169788      8.122130
  H      -4.668232     -7.277627      6.587193
  H      -4.218561     -6.048513      9.357733
  H      -5.684555     -5.894652      8.383245
  H      -4.663183     -4.532623      6.752439
  H      -3.955764     -3.939235      8.242384
  H      -2.162161     -3.038807      6.566129
  H      -1.953644     -3.984467      9.358378
  H      -1.995834     -2.341306      8.729864
  H       0.271860     -2.352980      9.539671
  H       0.425581     -4.100472      9.280012
  H       1.675966     -3.152390      7.378140
  H       0.402986     -1.945984      7.096776
  H       0.159468     -4.981726      6.775647
  H      -0.173036     -3.772118      5.528346
  H      -1.984072     -5.972785      8.809449
  H      -0.962594     -6.491533      7.478493
  N      -4.303590     -3.031376      5.115198
  N      -4.654250     -2.043262      5.811775
  H      -4.005422     -1.866620      6.598260
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.092110906163
  N      -2.999922     -3.556582      2.543076
  C      -2.745793     -4.469738      1.416183
  C      -2.221978     -5.800298      1.920096
  N      -3.119271     -6.327069      2.966039
  C      -4.334837     -6.968888      2.425043
  C      -5.454618     -6.750822      3.425361
  N      -5.624859     -5.309257      3.681819
  Mo     -3.842665     -4.456732      4.128724
  N      -2.694667     -5.402241      5.510289
  C      -1.710421     -6.332994      4.942607
  C      -2.409972     -7.202048      3.921179
  H      -1.286515     -6.997685      5.704507
  H      -0.858874     -5.800157      4.476358
  H      -3.153341     -7.815301      4.448235
  H      -1.712998     -7.873819      3.387005
  H      -6.373626     -7.208898      3.032209
  H      -5.227847     -7.297769      4.360448
  H      -4.592058     -6.477811      1.477658
  H      -4.150009     -8.040774      2.226859
  H      -1.995231     -4.077528      0.719102
  H      -3.660696     -4.615430      0.812411
  H      -1.235533     -5.641889      2.379120
  H      -2.109399     -6.529851      1.096057
  C      -1.928754     -0.688071     -3.459879
  C      -2.358012     -0.573981     -1.998589
  C      -2.890796     -1.913063     -1.462876
  N      -3.347121     -1.955481     -0.079485
  C      -4.540188     -1.162332      0.186137
  C      -5.049223     -1.455954      1.591132
  C      -3.951691     -1.232806      2.624746
  C      -2.703194     -2.095418      2.337392
  C      -1.566715     -1.744690      3.334029
  C      -1.193798     -0.268107      3.555068
  C       0.100877     -0.371944      4.367556
  C       0.874894     -1.521182      3.691160
  C      -0.206025     -2.422719      3.037832
  C      -2.290640     -1.714453      0.894779
  C     -10.210316      0.403341      4.691450
  C      -9.928020     -1.068480      4.988630
  C      -8.589469     -1.516656      4.405837
  N      -8.342360     -2.948910      4.529020
  C      -8.240649     -3.373527      5.931413
  C      -7.668109     -4.797143      6.029402
  C      -7.876864     -5.545986      4.719609
  C      -7.051649     -4.875253      3.592890
  C      -7.645242     -5.283091      2.205444
  C      -9.097448     -4.791422      1.951764
  C      -9.153171     -4.466588      0.453199
  C      -7.769713     -3.869722      0.174665
  C      -6.823290     -4.765316      0.989440
  C      -7.148279     -3.341428      3.773146
  C      -1.912675     -9.883582     10.467659
  C      -2.439531     -8.601691      9.825487
  C      -2.328734     -8.648727      8.291409
  N      -2.807540     -7.491882      7.546046
  C      -4.260254     -7.257790      7.627114
  C      -4.575910     -5.944373      8.332767
  C      -3.944079     -4.770747      7.574320
  C      -2.539903     -5.083614      6.969127
  C      -1.601090     -3.854236      7.157256
  C      -1.444019     -3.318728      8.620020
  C       0.070171     -3.198081      8.877070
  C       0.670166     -3.035362      7.476827
  C      -0.151469     -4.023978      6.645749
  C      -2.005574     -6.293405      7.765158
  H      -1.546295      0.266918     -3.847550
  H      -2.772961     -0.993751     -4.097479
  H      -1.133882     -1.440571     -3.582074
  H      -3.135819      0.199988     -1.898684
  H      -1.504493     -0.241567     -1.385452
  H      -3.733865     -2.238873     -2.097838
  H      -2.099434     -2.677344     -1.575476
  H      -4.343681     -0.068075      0.093409
  H      -5.299530     -1.422034     -0.569556
  H      -5.917268     -0.816682      1.814608
  H      -5.388799     -2.500169      1.640587
  H      -3.641043     -0.174627      2.586086
  H      -4.320488     -1.417794      3.638563
  H      -1.920197     -2.126874      4.307146
  H      -0.992749      0.236007      2.594740
  H      -1.979915      0.297955      4.072647
  H       0.672458      0.566730      4.403326
  H      -0.146640     -0.644188      5.407502
  H       1.548107     -1.117536      2.919923
  H       1.505607     -2.069223      4.405656
  H      -0.188421     -3.450969      3.422161
  H      -0.031396     -2.497266      1.955024
  H      -1.391246     -2.251958      0.562063
  H      -2.001830     -0.642318      0.932130
  H      -9.421333      1.049625      5.105829
  H     -10.255113      0.588172      3.606964
  H     -11.167561      0.724551      5.126143
  H      -9.938176     -1.228826      6.078223
  H     -10.726159     -1.702998      4.568719
  H      -7.767898     -0.925578      4.875944
  H      -8.575396     -1.272805      3.329524
  H      -9.248763     -3.339801      6.372453
  H      -7.601137     -2.670624      6.510290
  H      -6.587866     -4.753531      6.230300
  H      -8.128500     -5.330275      6.874178
  H      -7.582103     -6.601656      4.815080
  H      -8.942539     -5.531582      4.446364
  H      -7.672213     -6.383393      2.165299
  H      -9.844085     -5.541725      2.248827
  H      -9.302461     -3.888720      2.545142
  H      -9.282737     -5.390707     -0.135943
  H      -9.982228     -3.791639      0.193460
  H      -7.730577     -2.835069      0.555328
  H      -7.512624     -3.833327     -0.894174
  H      -5.911790     -4.244722      1.313325
  H      -6.492332     -5.615279      0.372220
  H      -6.232969     -2.974764      4.256649
  H      -7.199116     -2.853392      2.789917
  H      -2.474427    -10.762962     10.115693
  H      -1.993047     -9.852731     11.563604
  H      -0.853289    -10.046275     10.214957
  H      -3.493090     -8.446931     10.111510
  H      -1.879011     -7.735884     10.213000
  H      -1.268285     -8.803319      8.019331
  H      -2.873982     -9.536616      7.925788
  H      -4.732399     -8.104793      8.148193
  H      -4.688427     -7.223060      6.607083
  H      -4.204346     -5.989579      9.369823
  H      -5.665786     -5.801058      8.394274
  H      -4.605419     -4.485757      6.751054
  H      -3.884967     -3.896312      8.236464
  H      -2.063866     -3.059279      6.552713
  H      -1.929207     -3.967558      9.361915
  H      -1.926674     -2.333875      8.707581
  H       0.323812     -2.376093      9.561692
  H       0.450026     -4.129631      9.328746
  H       1.752236     -3.228847      7.437662
  H       0.503190     -2.007259      7.112326
  H       0.215338     -5.043529      6.841134
  H      -0.070156     -3.852310      5.566749
  H      -1.976730     -5.976432      8.828319
  H      -0.963606     -6.535192      7.507629
  N      -4.235210     -3.027104      5.122548
  N      -4.559094     -2.031210      5.814676
  H      -3.966488     -1.933348      6.655881
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.092838115242
  N      -3.053900     -3.529931      2.528276
  C      -2.804281     -4.439905      1.399313
  C      -2.265927     -5.766488      1.897730
  N      -3.146357     -6.299347      2.955015
  C      -4.361877     -6.955700      2.430607
  C      -5.473185     -6.743594      3.442213
  N      -5.653967     -5.302099      3.692221
  Mo     -3.875251     -4.434495      4.123149
  N      -2.705952     -5.369640      5.493823
  C      -1.716185     -6.288566      4.916337
  C      -2.416354     -7.165442      3.902340
  H      -1.277402     -6.948342      5.673722
  H      -0.875813     -5.745984      4.441521
  H      -3.146583     -7.787266      4.437589
  H      -1.717292     -7.828789      3.360566
  H      -6.391384     -7.212695      3.061584
  H      -5.230818     -7.282968      4.377791
  H      -4.634499     -6.471910      1.483795
  H      -4.168763     -8.026675      2.235495
  H      -2.062908     -4.039611      0.695273
  H      -3.723820     -4.591605      0.804143
  H      -1.274946     -5.601055      2.344640
  H      -2.158377     -6.495628      1.072813
  C      -1.756096     -0.770759     -3.470658
  C      -2.219572     -0.624157     -2.022821
  C      -2.806933     -1.939251     -1.484670
  N      -3.299169     -1.949623     -0.112906
  C      -4.473218     -1.116520      0.112478
  C      -5.027081     -1.379331      1.506221
  C      -3.951161     -1.174067      2.564931
  C      -2.720988     -2.076908      2.322230
  C      -1.600385     -1.743238      3.342739
  C      -1.182032     -0.275502      3.538955
  C       0.082455     -0.403460      4.394029
  C       0.834455     -1.599345      3.775365
  C      -0.256737     -2.476111      3.105523
  C      -2.259893     -1.731869      0.885707
  C     -10.197339      0.430751      4.694412
  C      -9.924104     -1.039364      5.008026
  C      -8.589943     -1.503098      4.427241
  N      -8.351892     -2.935650      4.563780
  C      -8.224892     -3.344254      5.969155
  C      -7.651241     -4.767262      6.075008
  C      -7.885179     -5.534210      4.780110
  C      -7.085119     -4.877973      3.626796
  C      -7.711918     -5.303654      2.258922
  C      -9.156565     -4.783368      2.020384
  C      -9.233045     -4.492028      0.515853
  C      -7.840910     -3.936647      0.197421
  C      -6.901468     -4.836961      1.014954
  C      -7.175973     -3.342446      3.789358
  C      -1.774105     -9.917701     10.361021
  C      -2.342612     -8.639965      9.746708
  C      -2.238342     -8.653563      8.211521
  N      -2.754254     -7.496573      7.491423
  C      -4.212740     -7.306100      7.583756
  C      -4.560929     -6.016328      8.316584
  C      -3.967735     -4.811132      7.576662
  C      -2.558378     -5.071476      6.958843
  C      -1.656515     -3.819642      7.172627
  C      -1.531973     -3.303963      8.645392
  C      -0.024654     -3.156581      8.926611
  C       0.590376     -2.953240      7.538476
  C      -0.196790     -3.943784      6.676506
  C      -1.986510     -6.279586      7.731046
  H      -1.334883      0.167017     -3.860163
  H      -2.592308     -1.059554     -4.126411
  H      -0.981472     -1.548323     -3.562247
  H      -2.975649      0.174308     -1.953304
  H      -1.372554     -0.309625     -1.391536
  H      -3.643306     -2.247247     -2.137151
  H      -2.036997     -2.728725     -1.567568
  H      -4.240308     -0.029934      0.013930
  H      -5.220376     -1.360888     -0.660335
  H      -5.884500     -0.715716      1.700415
  H      -5.393874     -2.413500      1.558224
  H      -3.608153     -0.126340      2.519524
  H      -4.350750     -1.331673      3.570354
  H      -1.995748     -2.086967      4.313833
  H      -0.934162      0.196773      2.573235
  H      -1.962921      0.330272      4.017872
  H       0.687119      0.514484      4.422254
  H      -0.207504     -0.635506      5.432225
  H       1.550068     -1.242445      3.019452
  H       1.417153     -2.152046      4.526196
  H      -0.289322     -3.495939      3.511141
  H      -0.049760     -2.579685      2.030924
  H      -1.373788     -2.308642      0.583941
  H      -1.931183     -0.670946      0.915961
  H      -9.403081      1.076511      5.099401
  H     -10.243561      0.603295      3.607956
  H     -11.151371      0.763338      5.127620
  H      -9.932669     -1.186889      6.099379
  H     -10.727474     -1.673410      4.597411
  H      -7.763560     -0.913677      4.890775
  H      -8.573802     -1.269061      3.348256
  H      -9.224722     -3.304162      6.428141
  H      -7.574688     -2.635123      6.527747
  H      -6.567287     -4.722257      6.254782
  H      -8.095650     -5.288549      6.935594
  H      -7.586378     -6.587985      4.883924
  H      -8.956325     -5.525631      4.529032
  H      -7.767385     -6.403218      2.246128
  H      -9.914998     -5.508307      2.348874
  H      -9.328796     -3.862205      2.595749
  H      -9.396742     -5.425998     -0.048743
  H     -10.050000     -3.802641      0.255757
  H      -7.769042     -2.894913      0.553085
  H      -7.603733     -3.931132     -0.876609
  H      -5.970386     -4.333593      1.307846
  H      -6.605400     -5.709935      0.412211
  H      -6.249668     -2.971830      4.249014
  H      -7.246638     -2.867336      2.801389
  H      -2.310977    -10.806568      9.994368
  H      -1.849670     -9.910743     11.457714
  H      -0.711631    -10.043360     10.100289
  H      -3.398868     -8.522778     10.040575
  H      -1.806468     -7.765358     10.148685
  H      -1.175259     -8.771779      7.931613
  H      -2.759458     -9.549557      7.830802
  H      -4.658091     -8.176047      8.090459
  H      -4.647518     -7.263202      6.566734
  H      -4.181210     -6.070873      9.350197
  H      -5.653948     -5.905421      8.387462
  H      -4.642061     -4.530579      6.763123
  H      -3.929396     -3.947906      8.255297
  H      -2.133987     -3.028729      6.573994
  H      -2.014583     -3.974169      9.369900
  H      -2.035786     -2.330508      8.740682
  H       0.201723     -2.343143      9.630709
  H       0.368949     -4.088737      9.365117
  H       1.677032     -3.121157      7.510842
  H       0.404839     -1.922530      7.192580
  H       0.192009     -4.958083      6.856494
  H      -0.106016     -3.747689      5.602100
  H      -1.963880     -5.981497      8.799672
  H      -0.938522     -6.485909      7.466774
  N      -4.275040     -3.009127      5.119495
  N      -4.597170     -2.019670      5.810053
  H      -4.022439     -1.945041      6.666286
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.092476162411
  N      -3.040948     -3.541239      2.533607
  C      -2.766288     -4.434981      1.397890
  C      -2.223928     -5.762120      1.888227
  N      -3.111528     -6.312960      2.930010
  C      -4.312999     -6.983523      2.388398
  C      -5.444455     -6.784021      3.382135
  N      -5.644217     -5.343483      3.632046
  Mo     -3.880880     -4.468754      4.104159
  N      -2.719701     -5.399689      5.481460
  C      -1.703377     -6.288682      4.905748
  C      -2.375107     -7.172499      3.878389
  H      -1.256286     -6.944857      5.660715
  H      -0.872233     -5.720425      4.443072
  H      -3.098352     -7.813005      4.400678
  H      -1.656605     -7.817096      3.339016
  H      -6.349608     -7.264041      2.987115
  H      -5.211118     -7.322010      4.320760
  H      -4.576146     -6.503534      1.437360
  H      -4.104786     -8.052451      2.196539
  H      -2.018359     -4.019425      0.709492
  H      -3.675261     -4.587449      0.787035
  H      -1.239759     -5.593357      2.348578
  H      -2.100954     -6.481843      1.057038
  C      -1.792162     -0.680983     -3.432914
  C      -2.254928     -0.562477     -1.982270
  C      -2.822645     -1.893599     -1.462760
  N      -3.314236     -1.930599     -0.091275
  C      -4.500252     -1.118221      0.145498
  C      -5.050210     -1.410775      1.534380
  C      -3.977859     -1.201205      2.595497
  C      -2.732665     -2.080834      2.343256
  C      -1.620815     -1.732741      3.370619
  C      -1.206069     -0.261176      3.544100
  C       0.046471     -0.369532      4.419167
  C       0.806519     -1.581484      3.842354
  C      -0.274037     -2.472209      3.173090
  C      -2.277454     -1.713861      0.910246
  C     -10.122768      0.412587      4.720697
  C      -9.862371     -1.062559      5.021624
  C      -8.540482     -1.537631      4.422045
  N      -8.316076     -2.973304      4.548717
  C      -8.182666     -3.390651      5.950229
  C      -7.614250     -4.816633      6.042799
  C      -7.866720     -5.578816      4.747768
  C      -7.078617     -4.921565      3.585660
  C      -7.738313     -5.319598      2.222592
  C      -9.167521     -4.748398      2.005406
  C      -9.256852     -4.451954      0.502590
  C      -7.851983     -3.942685      0.165439
  C      -6.931428     -4.875786      0.967933
  C      -7.148902     -3.387449      3.766064
  C      -1.850308     -9.832243     10.485933
  C      -2.397515     -8.562771      9.836117
  C      -2.308328     -8.627401      8.301351
  N      -2.807933     -7.483777      7.549057
  C      -4.261891     -7.262748      7.644590
  C      -4.584822     -5.940708      8.331510
  C      -3.968783     -4.771223      7.553080
  C      -2.566260     -5.077662      6.938723
  C      -1.631476     -3.845904      7.108267
  C      -1.458272     -3.303642      8.566837
  C       0.058998     -3.203804      8.812723
  C       0.650596     -3.049930      7.407790
  C      -0.189614     -4.026997      6.580757
  C      -2.013274     -6.275792      7.741282
  H      -1.384976      0.268363     -3.809115
  H      -2.625469     -0.971776     -4.091496
  H      -1.006830     -1.446064     -3.537392
  H      -3.022144      0.224050     -1.899671
  H      -1.411268     -0.245301     -1.347836
  H      -3.654593     -2.204537     -2.119499
  H      -2.041217     -2.670365     -1.556901
  H      -4.283396     -0.026906      0.063917
  H      -5.243337     -1.361723     -0.631486
  H      -5.920226     -0.766130      1.737774
  H      -5.397314     -2.452462      1.571230
  H      -3.652310     -0.147272      2.563694
  H      -4.374566     -1.377180      3.597881
  H      -2.031671     -2.054094      4.343086
  H      -0.945663      0.192182      2.572437
  H      -1.994303      0.352827      4.000145
  H       0.651728      0.548392      4.433233
  H      -0.258683     -0.574503      5.458428
  H       1.537215     -1.244488      3.091741
  H       1.373893     -2.117337      4.616777
  H      -0.314626     -3.483139      3.601393
  H      -0.047406     -2.599035      2.105385
  H      -1.386778     -2.278735      0.600864
  H      -1.958268     -0.650102      0.953112
  H      -9.316611      1.046881      5.120328
  H     -10.179917      0.592684      3.636018
  H     -11.067797      0.752939      5.167341
  H      -9.859790     -1.217127      6.112077
  H     -10.677503     -1.684869      4.616506
  H      -7.702075     -0.959373      4.878441
  H      -8.534380     -1.297899      3.343973
  H      -9.179006     -3.348149      6.416154
  H      -7.525070     -2.687603      6.508827
  H      -6.528140     -4.774622      6.208986
  H      -8.049108     -5.339371      6.907403
  H      -7.570328     -6.633595      4.844967
  H      -8.941041     -5.566118      4.510655
  H      -7.834438     -6.415312      2.205300
  H      -9.945851     -5.446933      2.344212
  H      -9.299735     -3.822567      2.584020
  H      -9.459770     -5.378831     -0.060923
  H     -10.053960     -3.735049      0.255414
  H      -7.741138     -2.904800      0.521913
  H      -7.630205     -3.942351     -0.911860
  H      -5.980303     -4.404310      1.248396
  H      -6.672729     -5.756205      0.358935
  H      -6.214663     -3.035142      4.227315
  H      -7.215887     -2.900042      2.783897
  H      -2.409675    -10.720550     10.153101
  H      -1.914718     -9.788567     11.582496
  H      -0.793428     -9.989186     10.219486
  H      -3.448181     -8.413568     10.135440
  H      -1.839051     -7.687539     10.204971
  H      -1.250494     -8.775937      8.015928
  H      -2.850872     -9.524311      7.954214
  H      -4.718572     -8.105352      8.186192
  H      -4.702520     -7.252327      6.629800
  H      -4.206935     -5.967271      9.366786
  H      -5.675652     -5.806289      8.397687
  H      -4.640898     -4.500614      6.733031
  H      -3.910240     -3.889303      8.206169
  H      -2.099501     -3.054974      6.501608
  H      -1.947930     -3.940534      9.315905
  H      -1.925065     -2.310852      8.651065
  H       0.328729     -2.385003      9.495017
  H       0.429462     -4.140317      9.262004
  H       1.729681     -3.257439      7.360583
  H       0.494781     -2.019820      7.046132
  H       0.167490     -5.051745      6.769524
  H      -0.118294     -3.852404      5.500086
  H      -1.972327     -5.946704      8.799776
  H      -0.972290     -6.512080      7.472509
  N      -4.322498     -3.058784      5.105054
  N      -4.664712     -2.074399      5.801065
  H      -4.146468     -2.030235      6.695514
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093202677901
  N      -3.038532     -3.544708      2.527552
  C      -2.780457     -4.449940      1.396732
  C      -2.246950     -5.778386      1.894095
  N      -3.134527     -6.312502      2.944746
  C      -4.346852     -6.968745      2.411481
  C      -5.467595     -6.755836      3.412968
  N      -5.648445     -5.313710      3.664957
  Mo     -3.871050     -4.452198      4.113770
  N      -2.707235     -5.388618      5.487293
  C      -1.711937     -6.300573      4.910736
  C      -2.406471     -7.178737      3.893459
  H      -1.272119     -6.960190      5.667711
  H      -0.873138     -5.752174      4.439156
  H      -3.137310     -7.802654      4.425299
  H      -1.703772     -7.839544      3.353051
  H      -6.381938     -7.224023      3.022730
  H      -5.235014     -7.297693      4.349635
  H      -4.611001     -6.485406      1.462162
  H      -4.152671     -8.039935      2.218312
  H      -2.034009     -4.047576      0.699808
  H      -3.695535     -4.598927      0.793991
  H      -1.258653     -5.615564      2.347523
  H      -2.135632     -6.505680      1.067972
  C      -1.757018     -0.717759     -3.450580
  C      -2.232993     -0.592936     -2.004750
  C      -2.793403     -1.925227     -1.480308
  N      -3.295682     -1.956663     -0.112621
  C      -4.490076     -1.152185      0.108882
  C      -5.047666     -1.435232      1.497093
  C      -3.983682     -1.209604      2.563696
  C      -2.732948     -2.084813      2.326183
  C      -1.629056     -1.727815      3.358315
  C      -1.237792     -0.252284      3.551023
  C       0.015464     -0.353217      4.426447
  C       0.795324     -1.543927      3.832392
  C      -0.270387     -2.440816      3.148047
  C      -2.268839     -1.723385      0.894864
  C     -10.151469      0.443149      4.702052
  C      -9.881026     -1.027553      5.015439
  C      -8.558795     -1.500262      4.414780
  N      -8.325919     -2.933304      4.554194
  C      -8.190307     -3.337373      5.959596
  C      -7.622833     -4.762634      6.065457
  C      -7.872702     -5.533911      4.775881
  C      -7.080200     -4.886324      3.611834
  C      -7.727816     -5.308374      2.251429
  C      -9.163445     -4.759838      2.019578
  C      -9.247269     -4.481970      0.512887
  C      -7.847378     -3.957318      0.178107
  C      -6.919043     -4.868426      0.996627
  C      -7.158074     -3.350085      3.772567
  C      -1.801067     -9.896373     10.404223
  C      -2.358656     -8.618672      9.779906
  C      -2.270841     -8.652608      8.244060
  N      -2.779718     -7.498006      7.515195
  C      -4.234983     -7.289000      7.618561
  C      -4.563387     -5.982339      8.331068
  C      -3.959820     -4.796730      7.568057
  C      -2.555599     -5.081876      6.948294
  C      -1.634030     -3.841525      7.139322
  C      -1.493310     -3.303184      8.602778
  C       0.017769     -3.184446      8.876373
  C       0.631094     -3.015178      7.482812
  C      -0.179378     -4.002845      6.639204
  C      -1.993903     -6.288225      7.730975
  H      -1.355192      0.232471     -3.830287
  H      -2.582129     -1.020780     -4.113950
  H      -0.964017     -1.476466     -3.542940
  H      -3.007769      0.187328     -1.934285
  H      -1.397515     -0.263689     -1.365645
  H      -3.617294     -2.247923     -2.141512
  H      -2.004582     -2.695872     -1.562657
  H      -4.281882     -0.059917      0.018272
  H      -5.225615     -1.409278     -0.670894
  H      -5.921779     -0.792879      1.688152
  H      -5.390024     -2.478511      1.541495
  H      -3.663537     -0.154374      2.524420
  H      -4.385050     -1.379861      3.565987
  H      -2.033622     -2.069608      4.326466
  H      -0.983325      0.217789      2.585794
  H      -2.035819      0.343317      4.014252
  H       0.605863      0.573987      4.454782
  H      -0.286834     -0.579302      5.462484
  H       1.521772     -1.184328      3.088211
  H       1.369865     -2.082503      4.599473
  H      -0.294103     -3.459656      3.557647
  H      -0.041931     -2.544459      2.077945
  H      -1.369800     -2.280790      0.596196
  H      -1.961289     -0.656169      0.933548
  H      -9.347448      1.085876      5.092376
  H     -10.214222      0.612841      3.616000
  H     -11.096651      0.782002      5.149545
  H      -9.873047     -1.172124      6.107261
  H     -10.694108     -1.658399      4.619388
  H      -7.721944     -0.912671      4.861852
  H      -8.559701     -1.271229      3.334679
  H      -9.186104     -3.290194      6.426550
  H      -7.531886     -2.629326      6.510700
  H      -6.537087     -4.721220      6.234040
  H      -8.060804     -5.278200      6.932788
  H      -7.578310     -6.588555      4.881563
  H      -8.946281     -5.521084      4.535277
  H      -7.807492     -6.406267      2.247126
  H      -9.933967     -5.465452      2.361615
  H      -9.312014     -3.829841      2.586984
  H      -9.434046     -5.418048     -0.040970
  H     -10.052598     -3.779070      0.252552
  H      -7.752682     -2.914022      0.523398
  H      -7.619128     -3.966219     -0.897813
  H      -5.975891     -4.380665      1.277105
  H      -6.644815     -5.752398      0.399662
  H      -6.225361     -2.987065      4.226108
  H      -7.230736     -2.875640      2.784272
  H      -2.353971    -10.782244     10.054545
  H      -1.864638     -9.874684     11.501484
  H      -0.743301    -10.039939     10.133780
  H      -3.410099     -8.483378     10.083133
  H      -1.806492     -7.746528     10.165210
  H      -1.212385     -8.787833      7.954508
  H      -2.807349     -9.546412      7.879957
  H      -4.684793     -8.144438      8.145618
  H      -4.679594     -7.261150      6.605501
  H      -4.178889     -6.024018      9.363426
  H      -5.654632     -5.856757      8.405803
  H      -4.635851     -4.522707      6.752803
  H      -3.908329     -3.923485      8.233104
  H      -2.098967     -3.052764      6.527971
  H      -1.988576     -3.948919      9.340670
  H      -1.973970     -2.316603      8.682204
  H       0.264416     -2.365797      9.567515
  H       0.392839     -4.118431      9.327135
  H       1.714042     -3.205285      7.453592
  H       0.464318     -1.986349      7.121480
  H       0.188624     -5.022338      6.833945
  H      -0.089045     -3.826097      5.560887
  H      -1.956523     -5.976897      8.795201
  H      -0.951274     -6.512365      7.459178
  N      -4.282697     -3.031372      5.112737
  N      -4.604205     -2.038099      5.807221
  H      -4.107929     -2.021636      6.714479
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093231403174
  N      -3.028362     -3.546853      2.503012
  C      -2.771023     -4.457037      1.376819
  C      -2.238801     -5.783027      1.883026
  N      -3.126536     -6.309312      2.938055
  C      -4.340676     -6.964486      2.408188
  C      -5.459275     -6.747109      3.410315
  N      -5.636945     -5.304304      3.661296
  Mo     -3.855689     -4.442169      4.097641
  N      -2.686189     -5.368418      5.473084
  C      -1.697239     -6.289139      4.899606
  C      -2.399848     -7.171912      3.891295
  H      -1.257551     -6.945299      5.659537
  H      -0.857725     -5.748325      4.420996
  H      -3.132396     -7.787285      4.430895
  H      -1.702664     -7.840792      3.353717
  H      -6.374985     -7.213837      3.020712
  H      -5.227459     -7.288812      4.347433
  H      -4.605096     -6.482876      1.457933
  H      -4.148959     -8.036471      2.217414
  H      -2.023956     -4.058258      0.678359
  H      -3.686248     -4.608378      0.774675
  H      -1.250034     -5.618413      2.334811
  H      -2.128881     -6.516031      1.061913
  C      -1.657273     -0.719250     -3.462366
  C      -2.161015     -0.597354     -2.025729
  C      -2.722823     -1.933078     -1.511606
  N      -3.250574     -1.967376     -0.153606
  C      -4.453741     -1.170171      0.045403
  C      -5.035589     -1.456504      1.422952
  C      -3.993744     -1.219774      2.508864
  C      -2.732000     -2.086215      2.297222
  C      -1.648217     -1.717815      3.345784
  C      -1.285543     -0.238026      3.559608
  C      -0.042899     -0.328189      4.451617
  C       0.765219     -1.498616      3.854727
  C      -0.274810     -2.402243      3.140475
  C      -2.243240     -1.730776      0.872847
  C     -10.186341      0.408154      4.772135
  C      -9.894592     -1.059591      5.080147
  C      -8.575031     -1.516219      4.461349
  N      -8.324057     -2.946651      4.595504
  C      -8.168274     -3.351608      5.998619
  C      -7.582178     -4.769769      6.095822
  C      -7.839775     -5.542823      4.809113
  C      -7.071690     -4.885429      3.634396
  C      -7.738977     -5.314035      2.286393
  C      -9.180499     -4.772747      2.076759
  C      -9.290811     -4.503873      0.570153
  C      -7.898893     -3.975236      0.208355
  C      -6.952678     -4.876618      1.016664
  C      -7.161021     -3.350254      3.799371
  C      -1.890189     -9.901884     10.383136
  C      -2.423676     -8.614410      9.757857
  C      -2.314748     -8.641448      8.223248
  N      -2.801610     -7.477761      7.493783
  C      -4.255575     -7.253103      7.579845
  C      -4.576901     -5.944966      8.292925
  C      -3.950505     -4.764566      7.540485
  C      -2.543062     -5.064439      6.935814
  C      -1.610783     -3.832656      7.138241
  C      -1.460230     -3.314009      8.607792
  C       0.052538     -3.204629      8.875698
  C       0.659562     -3.020607      7.481347
  C      -0.158143     -3.996508      6.631329
  C      -2.005712     -6.277598      7.724605
  H      -1.254883      0.233621     -3.834777
  H      -2.467785     -1.027956     -4.140934
  H      -0.857537     -1.472555     -3.539722
  H      -2.941947      0.177940     -1.970018
  H      -1.339763     -0.262681     -1.371209
  H      -3.531782     -2.261173     -2.188436
  H      -1.927533     -2.698581     -1.578673
  H      -4.251187     -0.076528     -0.041415
  H      -5.172786     -1.431960     -0.748096
  H      -5.918062     -0.820844      1.596063
  H      -5.370386     -2.502718      1.462298
  H      -3.681478     -0.162162      2.472978
  H      -4.411347     -1.391934      3.504818
  H      -2.056522     -2.077791      4.305359
  H      -1.025560      0.247237      2.603396
  H      -2.099828      0.338464      4.018540
  H       0.531216      0.608410      4.498748
  H      -0.355238     -0.571896      5.481038
  H       1.498698     -1.118337      3.127959
  H       1.334966     -2.038607      4.624287
  H      -0.285354     -3.428942      3.529974
  H      -0.030258     -2.480572      2.071472
  H      -1.338701     -2.289956      0.593159
  H      -1.935510     -0.663810      0.913555
  H      -9.384746      1.059804      5.152496
  H     -10.265515      0.578228      3.687212
  H     -11.129375      0.735469      5.232577
  H      -9.870309     -1.205134      6.171566
  H     -10.705493     -1.699517      4.694267
  H      -7.739284     -0.919461      4.898166
  H      -8.593681     -1.285953      3.381769
  H      -9.159489     -3.317729      6.476426
  H      -7.512897     -2.636559      6.544173
  H      -6.494928     -4.715473      6.249716
  H      -8.002210     -5.291241      6.968487
  H      -7.531039     -6.594044      4.909421
  H      -8.916655     -5.543135      4.583214
  H      -7.814599     -6.412461      2.288383
  H      -9.942088     -5.479564      2.435951
  H      -9.323197     -3.840389      2.641537
  H      -9.483107     -5.443988      0.025059
  H     -10.103443     -3.805887      0.319536
  H      -7.802373     -2.929340      0.545528
  H      -7.688897     -3.990044     -0.871215
  H      -6.007863     -4.382072      1.279067
  H      -6.683158     -5.762511      0.420365
  H      -6.226995     -2.981008      4.243895
  H      -7.248584     -2.873777      2.813081
  H      -2.448844    -10.779215     10.021294
  H      -1.968590     -9.884933     11.479515
  H      -0.830613    -10.056891     10.126456
  H      -3.477641     -8.468061     10.046796
  H      -1.866732     -7.750876     10.155484
  H      -1.253861     -8.786141      7.947608
  H      -2.855328     -9.527714      7.846932
  H      -4.721482     -8.104704      8.099161
  H      -4.688163     -7.217129      6.561528
  H      -4.204936     -5.994413      9.329514
  H      -5.667382     -5.806658      8.355187
  H      -4.614351     -4.481528      6.718451
  H      -3.896259     -3.894243      8.209101
  H      -2.072895     -3.032544      6.539747
  H      -1.954977     -3.966860      9.339925
  H      -1.936069     -2.326361      8.702071
  H       0.305719     -2.395690      9.575854
  H       0.426057     -4.145693      9.312864
  H       1.741813     -3.213450      7.444583
  H       0.493321     -1.987341      7.132185
  H       0.205881     -5.019200      6.815228
  H      -0.069850     -3.810324      5.554896
  H      -1.980306     -5.968170      8.790046
  H      -0.962139     -6.512865      7.467996
  N      -4.265066     -3.015562      5.089301
  N      -4.575674     -2.018594      5.777800
  H      -4.139402     -2.045891      6.714803
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093393353927
  N      -3.035921     -3.561451      2.505307
  C      -2.786561     -4.468802      1.376819
  C      -2.261145     -5.798278      1.881429
  N      -3.146766     -6.317780      2.942597
  C      -4.367479     -6.966076      2.418923
  C      -5.482248     -6.740886      3.423189
  N      -5.647177     -5.296610      3.678819
  Mo     -3.856041     -4.447824      4.106281
  N      -2.676344     -5.374673      5.472461
  C      -1.698296     -6.299479      4.888940
  C      -2.417260     -7.182534      3.891722
  H      -1.251203     -6.955577      5.644624
  H      -0.862893     -5.762660      4.398797
  H      -3.148877     -7.789922      4.441725
  H      -1.730363     -7.858332      3.349437
  H      -6.401243     -7.200141      3.032543
  H      -5.253843     -7.287570      4.358518
  H      -4.631543     -6.484290      1.468639
  H      -4.183505     -8.039502      2.228983
  H      -2.038991     -4.070977      0.677736
  H      -3.704212     -4.613391      0.776391
  H      -1.268904     -5.640152      2.327686
  H      -2.160936     -6.532978      1.060695
  C      -1.562767     -0.706101     -3.430571
  C      -2.109117     -0.598313     -2.008466
  C      -2.655071     -1.947202     -1.511916
  N      -3.220285     -1.995271     -0.169507
  C      -4.446030     -1.225325     -0.003810
  C      -5.059341     -1.525268      1.357070
  C      -4.053635     -1.257160      2.469149
  C      -2.767436     -2.096665      2.297604
  C      -1.720744     -1.698131      3.372718
  C      -1.409562     -0.209558      3.603889
  C      -0.191841     -0.268917      4.532905
  C       0.667259     -1.413579      3.956922
  C      -0.322340     -2.337280      3.198086
  C      -2.245414     -1.744578      0.884951
  C     -10.142830      0.481455      4.668935
  C      -9.862497     -0.980140      5.014446
  C      -8.547051     -1.463215      4.406845
  N      -8.308216     -2.891841      4.576239
  C      -8.160780     -3.264670      5.988814
  C      -7.580875     -4.682288      6.122338
  C      -7.842869     -5.489031      4.857655
  C      -7.079354     -4.865770      3.661146
  C      -7.773639     -5.316951      2.333855
  C      -9.205725     -4.750309      2.126353
  C      -9.333117     -4.533386      0.612765
  C      -7.936104     -4.047772      0.212416
  C      -6.996431     -4.938086      1.040096
  C      -7.147413     -3.326599      3.793410
  C      -1.821546     -9.956854     10.319695
  C      -2.364650     -8.662229      9.717926
  C      -2.273946     -8.668649      8.181955
  N      -2.771509     -7.496050      7.474409
  C      -4.224591     -7.275019      7.580572
  C      -4.538347     -5.972902      8.308703
  C      -3.921625     -4.785970      7.558417
  C      -2.521688     -5.080175      6.935450
  C      -1.586590     -3.849287      7.132066
  C      -1.422785     -3.332605      8.600962
  C       0.092183     -3.224567      8.856213
  C       0.686873     -3.040302      7.456594
  C      -0.137623     -4.017727      6.615148
  C      -1.976026     -6.297404      7.711492
  H      -1.172459      0.256524     -3.790553
  H      -2.346624     -1.032368     -4.131873
  H      -0.743823     -1.440434     -3.486461
  H      -2.908663      0.159037     -1.973849
  H      -1.314298     -0.246259     -1.330882
  H      -3.436316     -2.292470     -2.212404
  H      -1.840804     -2.694188     -1.556656
  H      -4.266936     -0.127132     -0.084815
  H      -5.136386     -1.502828     -0.817196
  H      -5.962487     -0.912543      1.503464
  H      -5.367309     -2.580586      1.389989
  H      -3.765567     -0.192752      2.434873
  H      -4.492044     -1.434105      3.455432
  H      -2.141280     -2.073690      4.320399
  H      -1.135510      0.289053      2.658390
  H      -2.253822      0.339339      4.041860
  H       0.353635      0.683388      4.600736
  H      -0.527421     -0.526426      5.551930
  H       1.417810     -1.009868      3.260899
  H       1.221534     -1.945157      4.743300
  H      -0.312929     -3.370540      3.569713
  H      -0.041950     -2.387662      2.136003
  H      -1.329254     -2.299048      0.633451
  H      -1.946226     -0.675302      0.929322
  H      -9.335993      1.136321      5.032270
  H     -10.221142      0.624265      3.580030
  H     -11.083066      0.827843      5.121059
  H      -9.838530     -1.097626      6.109212
  H     -10.678727     -1.623386      4.645699
  H      -7.706325     -0.862632      4.828736
  H      -8.564614     -1.259515      3.321920
  H      -9.153804     -3.215077      6.461327
  H      -7.504982     -2.539616      6.520979
  H      -6.493607     -4.628013      6.272086
  H      -8.000814     -5.178312      7.009754
  H      -7.534949     -6.537598      4.984962
  H      -8.920780     -5.494866      4.636182
  H      -7.875955     -6.412524      2.371458
  H      -9.977207     -5.426319      2.521887
  H      -9.319698     -3.795821      2.659197
  H      -9.553311     -5.488253      0.105115
  H     -10.134708     -3.827642      0.348679
  H      -7.812833     -2.992594      0.509530
  H      -7.742535     -4.106319     -0.868720
  H      -6.039590     -4.452203      1.272802
  H      -6.750849     -5.849195      0.472074
  H      -6.209949     -2.963037      4.235409
  H      -7.222877     -2.868748      2.796946
  H      -2.383277    -10.830320      9.953308
  H      -1.886351     -9.954349     11.417080
  H      -0.765006    -10.106671     10.047888
  H      -3.415415     -8.521629     10.021055
  H      -1.804576     -7.802874     10.120237
  H      -1.216229     -8.807408      7.891680
  H      -2.817427     -9.550776      7.800086
  H      -4.682751     -8.131065      8.099567
  H      -4.670956     -7.232042      6.568237
  H      -4.153761     -6.030801      9.340176
  H      -5.627988     -5.835899      8.385213
  H      -4.595846     -4.498430      6.746451
  H      -3.859084     -3.922127      8.235058
  H      -2.051304     -3.047213      6.538085
  H      -1.912665     -3.984987      9.336916
  H      -1.895829     -2.343982      8.699903
  H       0.351809     -2.416383      9.554884
  H       0.468912     -4.166299      9.289244
  H       1.768963     -3.232064      7.410351
  H       0.515398     -2.007540      7.107867
  H       0.225311     -5.040548      6.800548
  H      -0.055231     -3.836385      5.537583
  H      -1.943911     -5.996491      8.779341
  H      -0.933939     -6.528837      7.446233
  N      -4.258479     -3.019911      5.099623
  N      -4.546735     -2.019420      5.793612
  H      -4.233713     -2.126472      6.773090
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.090993365311
  N      -3.006147     -3.556667      2.509755
  C      -2.754851     -4.463310      1.380890
  C      -2.230568     -5.792514      1.886835
  N      -3.123241     -6.316841      2.939582
  C      -4.333542     -6.971165      2.401121
  C      -5.463206     -6.747249      3.388967
  N      -5.635131     -5.303589      3.638586
  Mo     -3.854361     -4.449138      4.095937
  N      -2.702027     -5.382245      5.479147
  C      -1.707496     -6.294931      4.908458
  C      -2.400280     -7.178220      3.896686
  H      -1.265779     -6.949702      5.668242
  H      -0.871237     -5.748310      4.434036
  H      -3.132492     -7.795482      4.431606
  H      -1.698610     -7.843479      3.363525
  H      -6.376172     -7.208793      2.986061
  H      -5.246855     -7.291325      4.329333
  H      -4.586140     -6.493308      1.445229
  H      -4.142939     -8.044218      2.217636
  H      -2.004635     -4.065523      0.684730
  H      -3.670358     -4.608186      0.777381
  H      -1.242216     -5.633128      2.340536
  H      -2.122448     -6.524593      1.065148
  C      -1.716418     -0.668948     -3.439396
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  N      -3.266411     -1.954504     -0.131083
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  C      -5.022715     -1.465455      1.468096
  C      -3.970319     -1.231963      2.534415
  C      -2.715312     -2.094606      2.306884
  C      -1.620759     -1.722659      3.335057
  C      -1.251288     -0.251241      3.515078
  C      -0.006732     -0.337463      4.396731
  C       0.782208     -1.520103      3.825120
  C      -0.262516     -2.417509      3.138153
  C      -2.248223     -1.733097      0.880490
  C     -10.158984      0.426199      4.741709
  C      -9.870589     -1.039588      5.055838
  C      -8.553599     -1.503574      4.434491
  N      -8.307508     -2.932636      4.573950
  C      -8.147288     -3.334635      5.977361
  C      -7.567503     -4.753807      6.077737
  C      -7.835481     -5.528727      4.796831
  C      -7.070350     -4.880026      3.615726
  C      -7.746933     -5.310813      2.273764
  C      -9.182732     -4.759399      2.057659
  C      -9.294787     -4.508731      0.550979
  C      -7.903226     -3.996098      0.186728
  C      -6.962266     -4.893742      1.003353
  C      -7.151360     -3.345445      3.771392
  C      -1.841795     -9.896103     10.399568
  C      -2.390036     -8.615190      9.775770
  C      -2.304997     -8.651607      8.240627
  N      -2.804923     -7.493179      7.513794
  C      -4.258751     -7.276112      7.614423
  C      -4.579604     -5.963869      8.320817
  C      -3.963547     -4.784560      7.556189
  C      -2.559166     -5.078888      6.942170
  C      -1.635747     -3.840207      7.139299
  C      -1.501476     -3.307338      8.604803
  C       0.008825     -3.188083      8.885504
  C       0.627486     -3.013862      7.495082
  C      -0.177892     -4.002298      6.646554
  C      -2.010024     -6.288261      7.729866
  H      -1.318722      0.286561     -3.807801
  H      -2.531209     -0.968223     -4.109154
  H      -0.922197     -1.420459     -3.532178
  H      -2.976875      0.209671     -1.928578
  H      -1.376247     -0.239606     -1.353834
  H      -3.571982     -2.220432     -2.158807
  H      -1.969541     -2.668360     -1.575448
  H      -4.265222     -0.069556      0.006690
  H      -5.188209     -1.418202     -0.694452
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  H      -5.352107     -2.511774      1.507658
  H      -3.660617     -0.175265      2.493939
  H      -4.372612     -1.407583      3.533817
  H      -2.017101     -2.058175      4.301301
  H      -1.002633      0.216001      2.551255
  H      -2.051742      0.334483      3.966647
  H       0.569783      0.589802      4.418315
  H      -0.307002     -0.558203      5.429378
  H       1.507257     -1.161750      3.092360
  H       1.349978     -2.052159      4.599885
  H      -0.271999     -3.431228      3.544348
  H      -0.031710     -2.510309      2.077448
  H      -1.357444     -2.298591      0.585375
  H      -1.929340     -0.669659      0.922085
  H      -9.352384      1.074845      5.115524
  H     -10.242374      0.592386      3.656765
  H     -11.100141      0.758791      5.203976
  H      -9.841938     -1.180951      6.147368
  H     -10.686460     -1.676600      4.676594
  H      -7.713093     -0.910030      4.866064
  H      -8.575426     -1.276675      3.354308
  H      -9.137413     -3.294086      6.459642
  H      -7.484705     -2.623239      6.517934
  H      -6.477674     -4.705502      6.225040
  H      -7.985715     -5.268811      6.954890
  H      -7.528618     -6.579348      4.899589
  H      -8.915039     -5.525690      4.577675
  H      -7.832927     -6.404359      2.286556
  H      -9.948347     -5.451669      2.425354
  H      -9.315594     -3.822080      2.608927
  H      -9.492593     -5.450200      0.018841
  H     -10.102715     -3.810666      0.290605
  H      -7.799067     -2.952582      0.512934
  H      -7.696388     -4.022229     -0.889407
  H      -6.015547     -4.405039      1.261203
  H      -6.699980     -5.784466      0.418551
  H      -6.210801     -2.977922      4.205518
  H      -7.245798     -2.874767      2.782127
  H      -2.402835    -10.778612     10.052439
  H      -1.902966     -9.872147     11.496396
  H      -0.785576    -10.047760     10.126564
  H      -3.440116     -8.471597     10.080945
  H      -1.829981     -7.746275     10.158678
  H      -1.248040     -8.795037      7.948910
  H      -2.850184     -9.541517      7.877956
  H      -4.715566     -8.126444      8.145049
  H      -4.702007     -7.250798      6.601359
  H      -4.199724     -6.004556      9.353868
  H      -5.669962     -5.830151      8.391654
  H      -4.634417     -4.510051      6.738076
  H      -3.907921     -3.910444      8.221240
  H      -2.097779     -3.048038      6.529790
  H      -2.000149     -3.956291      9.338596
  H      -1.982932     -2.320555      8.684862
  H       0.251755     -2.371041      9.580063
  H       0.383317     -4.123679      9.334858
  H       1.711379     -3.201382      7.469894
  H       0.458822     -1.984196      7.135313
  H       0.189234     -5.022142      6.844554
  H      -0.080222     -3.826407      5.568537
  H      -1.973114     -5.973626      8.793381
  H      -0.967964     -6.522103      7.461802
  N      -4.280233     -3.029542      5.096393
  N      -4.590143     -2.016351      5.760099
  H      -4.260701     -2.136880      6.780270
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.092531642316
  N      -3.003725     -3.559818      2.503474
  C      -2.751186     -4.461896      1.371698
  C      -2.226060     -5.791654      1.873394
  N      -3.119148     -6.319436      2.923752
  C      -4.329670     -6.973216      2.383344
  C      -5.461926     -6.752770      3.370732
  N      -5.635152     -5.310225      3.625926
  Mo     -3.853920     -4.456538      4.087701
  N      -2.710671     -5.397163      5.471903
  C      -1.709996     -6.302136      4.898157
  C      -2.395471     -7.182671      3.879256
  H      -1.265515     -6.958779      5.654665
  H      -0.875637     -5.748331      4.428623
  H      -3.126455     -7.806599      4.407613
  H      -1.688550     -7.841822      3.345441
  H      -6.374654     -7.212667      2.964856
  H      -5.246254     -7.300553      4.309600
  H      -4.582019     -6.493451      1.428082
  H      -4.138615     -8.046028      2.197635
  H      -2.000868     -4.060256      0.677745
  H      -3.666120     -4.605931      0.766494
  H      -1.237627     -5.633009      2.327768
  H      -2.117460     -6.521238      1.049563
  C      -1.671202     -0.676272     -3.440439
  C      -2.184949     -0.568226     -2.006665
  C      -2.733020     -1.914152     -1.502237
  N      -3.254651     -1.965410     -0.144351
  C      -4.462067     -1.181663      0.065618
  C      -5.030392     -1.482641      1.443250
  C      -3.983696     -1.236360      2.517317
  C      -2.718373     -2.093467      2.301532
  C      -1.630295     -1.705003      3.336658
  C      -1.296399     -0.216011      3.537244
  C      -0.050410     -0.278240      4.424319
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  C      -0.244531     -2.367368      3.133373
  C      -2.243951     -1.733525      0.875908
  C     -10.114793      0.442159      4.774778
  C      -9.831497     -1.024473      5.089410
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  N      -8.286326     -2.927781      4.589062
  C      -8.104892     -3.325053      5.993021
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  C      -7.823864     -5.526623      4.815752
  C      -7.072523     -4.885670      3.618305
  C      -7.769423     -5.322789      2.284891
  C      -9.201310     -4.753751      2.078119
  C      -9.323391     -4.522794      0.566278
  C      -7.925959     -4.029565      0.180650
  C      -6.988825     -4.929093      0.999762
  C      -7.146752     -3.349548      3.765528
  C      -1.856516     -9.898699     10.415304
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  C      -2.320602     -8.665023      8.250976
  N      -2.818654     -7.509472      7.518757
  C      -4.272200     -7.289772      7.617120
  C      -4.593173     -5.972951      8.314702
  C      -3.971877     -4.796993      7.548110
  C      -2.567548     -5.095219      6.935545
  C      -1.646413     -3.856460      7.133806
  C      -1.517146     -3.323697      8.599575
  C      -0.008039     -3.197562      8.882650
  C       0.612139     -3.023647      7.493096
  C      -0.188167     -4.015876      6.643847
  C      -2.019157     -6.304860      7.725328
  H      -1.281622      0.285257     -3.806280
  H      -2.472914     -0.995451     -4.124917
  H      -0.858738     -1.416895     -3.516617
  H      -2.975978      0.197104     -1.951331
  H      -1.372093     -0.225948     -1.345773
  H      -3.540161     -2.242850     -2.177967
  H      -1.932696     -2.672012     -1.578626
  H      -4.272940     -0.084813     -0.017407
  H      -5.182239     -1.446272     -0.723092
  H      -5.917622     -0.858358      1.624708
  H      -5.352892     -2.532793      1.482283
  H      -3.681139     -0.176308      2.475285
  H      -4.392491     -1.408788      3.515056
  H      -2.026475     -2.062234      4.300015
  H      -1.049984      0.270465      2.578539
  H      -2.120479      0.347995      3.994889
  H       0.505372      0.670670      4.462531
  H      -0.356749     -0.519516      5.453623
  H       1.503992     -1.052374      3.110210
  H       1.356650     -1.966221      4.608484
  H      -0.233086     -3.393702      3.527631
  H       0.001230     -2.444636      2.068151
  H      -1.346298     -2.294885      0.588041
  H      -1.931778     -0.667069      0.916992
  H      -9.296766      1.087268      5.134125
  H     -10.214080      0.605434      3.689180
  H     -11.047365      0.781825      5.251642
  H      -9.786603     -1.162568      6.182460
  H     -10.658680     -1.658024      4.724711
  H      -7.674020     -0.906827      4.864048
  H      -8.563209     -1.275039      3.365365
  H      -9.087412     -3.277867      6.492401
  H      -7.428333     -2.614755      6.520039
  H      -6.437771     -4.702011      6.220581
  H      -7.938910     -5.255755      6.978015
  H      -7.519406     -6.577945      4.918454
  H      -8.908028     -5.521058      4.613722
  H      -7.872164     -6.417158      2.308815
  H      -9.976213     -5.431137      2.464706
  H      -9.313233     -3.804096      2.619699
  H      -9.538631     -5.471668      0.046503
  H     -10.125565     -3.817928      0.305332
  H      -7.804646     -2.980552      0.494417
  H      -7.728282     -4.072705     -0.899985
  H      -6.032789     -4.446091      1.244143
  H      -6.742223     -5.831739      0.421043
  H      -6.195846     -2.979594      4.177208
  H      -7.260994     -2.886269      2.773618
  H      -2.422073    -10.781340     10.074721
  H      -1.914700     -9.868046     11.512080
  H      -0.801368    -10.055907     10.140207
  H      -3.450418     -8.469800     10.093355
  H      -1.836783     -7.749986     10.162210
  H      -1.264614     -8.813357      7.957377
  H      -2.869655     -9.555574      7.894975
  H      -4.731122     -8.136511      8.152146
  H      -4.713437     -7.270896      6.603696
  H      -4.217654     -6.009123      9.349074
  H      -5.683540     -5.837299      8.381078
  H      -4.640196     -4.520704      6.728607
  H      -3.914146     -3.921863      8.212136
  H      -2.109361     -3.065282      6.523863
  H      -2.012750     -3.975641      9.332002
  H      -2.003947     -2.340136      8.679431
  H       0.230182     -2.378238      9.575884
  H       0.369810     -4.130152      9.334461
  H       1.696559     -3.206916      7.470008
  H       0.440449     -1.995425      7.132741
  H       0.181477     -5.034124      6.844821
  H      -0.089093     -3.841565      5.565200
  H      -1.976155     -5.986052      8.787196
  H      -0.978439     -6.543084      7.452994
  N      -4.279807     -3.035329      5.085169
  N      -4.581705     -2.022913      5.756094
  H      -4.199915     -2.064248      6.692053
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.088729049400
  N      -3.044274     -3.562272      2.499497
  C      -2.786876     -4.467045      1.370318
  C      -2.268016     -5.800374      1.871133
  N      -3.161711     -6.321238      2.925121
  C      -4.382531     -6.966358      2.397061
  C      -5.497901     -6.744827      3.401322
  N      -5.662473     -5.301045      3.658982
  Mo     -3.872077     -4.452644      4.094312
  N      -2.699927     -5.387534      5.463661
  C      -1.721358     -6.313712      4.876022
  C      -2.439716     -7.193196      3.873267
  H      -1.275343     -6.973671      5.630026
  H      -0.882021     -5.776052      4.388423
  H      -3.178181     -7.801425      4.417933
  H      -1.751767     -7.871265      3.330106
  H      -6.415603     -7.203619      3.009266
  H      -5.268385     -7.292974      4.334598
  H      -4.645538     -6.480836      1.448977
  H      -4.199595     -8.039624      2.202700
  H      -2.034868     -4.068137      0.677221
  H      -3.700600     -4.608054      0.762804
  H      -1.277450     -5.647462      2.323643
  H      -2.165693     -6.532332      1.047867
  C      -1.442843     -0.717468     -3.421910
  C      -2.049712     -0.605421     -2.014659
  C      -2.567450     -1.970452     -1.524681
  N      -3.172747     -2.020283     -0.191325
  C      -4.434060     -1.279692     -0.058721
  C      -5.077773     -1.578937      1.295286
  C      -4.099373     -1.272738      2.439487
  C      -2.785737     -2.093021      2.299047
  C      -1.768613     -1.682530      3.412531
  C      -1.497606     -0.176979      3.697970
  C      -0.300495     -0.220821      4.666705
  C       0.617811     -1.334822      4.074553
  C      -0.334166     -2.283017      3.251429
  C      -2.227520     -1.737570      0.894800
  C     -10.085774      0.515078      4.716163
  C      -9.822812     -0.952609      5.050542
  C      -8.519512     -1.450004      4.428009
  N      -8.294801     -2.882223      4.590754
  C      -8.125957     -3.257618      6.001436
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  C      -7.849234     -5.486841      4.865442
  C      -7.096933     -4.869560      3.656386
  C      -7.817413     -5.330014      2.340580
  C      -9.244536     -4.740278      2.149341
  C      -9.393012     -4.562254      0.625808
  C      -7.990352     -4.102640      0.183733
  C      -7.049927     -4.987197      1.019926
  C      -7.155992     -3.328470      3.781064
  C      -1.801158     -9.951339     10.308784
  C      -2.346882     -8.653736      9.712480
  C      -2.286001     -8.666242      8.174071
  N      -2.784835     -7.489965      7.471110
  C      -4.235390     -7.251882      7.599119
  C      -4.525775     -5.943753      8.328233
  C      -3.908789     -4.767681      7.563192
  C      -2.521271     -5.080914      6.920807
  C      -1.569076     -3.858338      7.091520
  C      -1.385410     -3.318063      8.550331
  C       0.134370     -3.221541      8.787629
  C       0.717900     -3.070450      7.379103
  C      -0.127271     -4.052789      6.563133
  C      -1.972614     -6.299583      7.691086
  H      -1.075416      0.257307     -3.778348
  H      -2.194577     -1.088633     -4.153042
  H      -0.585055     -1.422928     -3.440399
  H      -2.885887      0.125696     -2.016357
  H      -1.286362     -0.211331     -1.306780
  H      -3.323532     -2.352885     -2.250884
  H      -1.718056     -2.692891     -1.542160
  H      -4.283531     -0.174286     -0.141805
  H      -5.102007     -1.586920     -0.893204
  H      -6.010328     -0.986703      1.415707
  H      -5.357561     -2.646153      1.325421
  H      -3.833753     -0.199754      2.405346
  H      -4.558814     -1.448804      3.420348
  H      -2.212163     -2.095358      4.346205
  H      -1.199991      0.355132      2.769845
  H      -2.380538      0.342590      4.131850
  H       0.222994      0.754251      4.782679
  H      -0.671777     -0.514793      5.672817
  H       1.392510     -0.886489      3.406125
  H       1.163726     -1.869102      4.867634
  H      -0.315737     -3.337308      3.593440
  H      -0.008652     -2.299873      2.182126
  H      -1.284529     -2.273163      0.671141
  H      -1.956102     -0.659888      0.943774
  H      -9.267711      1.156724      5.077276
  H     -10.169579      0.665390      3.628917
  H     -11.017717      0.871469      5.176924
  H      -9.791552     -1.076963      6.144361
  H     -10.650401     -1.582469      4.684812
  H      -7.667706     -0.859805      4.843017
  H      -8.544690     -1.242666      3.343798
  H      -9.109811     -3.195990      6.491011
  H      -7.452568     -2.539062      6.522534
  H      -6.472205     -4.642542      6.263675
  H      -7.976929     -5.173784      7.020455
  H      -7.548847     -6.538653      4.987903
  H      -8.930213     -5.483699      4.659575
  H      -7.944660     -6.427514      2.396960
  H     -10.026960     -5.393504      2.580430
  H      -9.326403     -3.763792      2.661860
  H      -9.638932     -5.532928      0.143927
  H     -10.189516     -3.850537      0.358897
  H      -7.847155     -3.035024      0.453077
  H      -7.814369     -4.194059     -0.906044
  H      -6.080167     -4.504771      1.227665
  H      -6.824805     -5.918678      0.464822
  H      -6.205165     -2.963792      4.194533
  H      -7.256092     -2.877259      2.782966
  H      -2.376158    -10.821635      9.955731
  H      -1.844753     -9.944417     11.407964
  H      -0.750611    -10.110956     10.017637
  H      -3.391028     -8.503167     10.034889
  H      -1.772936     -7.797384     10.101484
  H      -1.234882     -8.818497      7.864681
  H      -2.845698     -9.543731      7.804879
  H      -4.694355     -8.100836      8.127471
  H      -4.698615     -7.206628      6.593185
  H      -4.124229     -6.000709      9.354581
  H      -5.613944     -5.795152      8.421426
  H      -4.591642     -4.477239      6.758650
  H      -3.827357     -3.901335      8.234236
  H      -2.029613     -3.060477      6.489168
  H      -1.873857     -3.953698      9.302236
  H      -1.848035     -2.322568      8.638255
  H       0.409805     -2.402461      9.467912
  H       0.505546     -4.159016      9.234528
  H       1.797690     -3.275994      7.325276
  H       0.555831     -2.041891      7.014403
  H       0.225202     -5.077251      6.761876
  H      -0.053985     -3.890452      5.481889
  H      -1.917997     -5.995785      8.756970
  H      -0.937439     -6.542524      7.407766
  N      -4.272315     -3.031149      5.095726
  N      -4.566610     -2.023450      5.787692
  H      -4.229541     -2.141629      6.795941
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.091124979458
  N      -3.056255     -3.550599      2.515681
  C      -2.809025     -4.463754      1.391969
  C      -2.275705     -5.786653      1.900930
  N      -3.156477     -6.299153      2.968073
  C      -4.374363     -6.955378      2.452915
  C      -5.484269     -6.730543      3.459605
  N      -5.654920     -5.285684      3.708602
  Mo     -3.866887     -4.424138      4.126741
  N      -2.675213     -5.339740      5.497378
  C      -1.700734     -6.268777      4.909570
  C      -2.425316     -7.158994      3.918868
  H      -1.248608     -6.921028      5.666233
  H      -0.865056     -5.734858      4.411761
  H      -3.158530     -7.762758      4.475708
  H      -1.741189     -7.840662      3.375907
  H      -6.399424     -7.197630      3.074929
  H      -5.247983     -7.270026      4.394756
  H      -4.644091     -6.480600      1.502486
  H      -4.186407     -8.028789      2.266962
  H      -2.069062     -4.068134      0.685566
  H      -3.729249     -4.616299      0.799355
  H      -1.282875     -5.622363      2.342476
  H      -2.176192     -6.527254      1.084806
  C      -1.584901     -0.722550     -3.436369
  C      -2.108464     -0.612151     -2.009714
  C      -2.666368     -1.950898     -1.507934
  N      -3.225116     -1.993698     -0.162740
  C      -4.447297     -1.220781      0.005752
  C      -5.056991     -1.515055      1.371026
  C      -4.049148     -1.244565      2.481653
  C      -2.772561     -2.093645      2.305402
  C      -1.721938     -1.717592      3.381823
  C      -1.368143     -0.248902      3.604808
  C      -0.161781     -0.339803      4.543655
  C       0.658599     -1.506464      3.983190
  C      -0.352963     -2.394509      3.220823
  C      -2.246526     -1.749909      0.890479
  C     -10.200109      0.461365      4.643815
  C      -9.929911     -1.008016      4.965493
  C      -8.590471     -1.476662      4.417134
  N      -8.350917     -2.908326      4.564408
  C      -8.256105     -3.307178      5.966976
  C      -7.673516     -4.725580      6.097960
  C      -7.877854     -5.511547      4.816984
  C      -7.086135     -4.864858      3.661761
  C      -7.748253     -5.300831      2.319275
  C      -9.184140     -4.755211      2.097941
  C      -9.299469     -4.533998      0.585369
  C      -7.915738     -4.014841      0.204078
  C      -6.965382     -4.888467      1.042580
  C      -7.166741     -3.328440      3.816956
  C      -1.817946     -9.970847     10.266181
  C      -2.359194     -8.662879      9.686840
  C      -2.272881     -8.640308      8.149293
  N      -2.763910     -7.449793      7.462789
  C      -4.214550     -7.212414      7.579958
  C      -4.508727     -5.920551      8.333505
  C      -3.887833     -4.733297      7.593311
  C      -2.498943     -5.040076      6.955576
  C      -1.540172     -3.824217      7.140179
  C      -1.342702     -3.309786      8.607611
  C       0.177877     -3.226053      8.838776
  C       0.752967     -3.054589      7.429215
  C      -0.102386     -4.017489      6.600863
  C      -1.958460     -6.265536      7.717100
  H      -1.182462      0.230104     -3.800636
  H      -2.380099     -1.027890     -4.125933
  H      -0.787003     -1.470186     -3.503318
  H      -2.891466      0.155268     -1.965187
  H      -1.302708     -0.277201     -1.344227
  H      -3.453259     -2.285931     -2.205416
  H      -1.862247     -2.705739     -1.554797
  H      -4.266637     -0.125034     -0.078603
  H      -5.140360     -1.496876     -0.806586
  H      -5.960262     -0.902765      1.516595
  H      -5.361260     -2.570353      1.409915
  H      -3.756473     -0.182834      2.441189
  H      -4.484208     -1.417360      3.471658
  H      -2.152393     -2.071143      4.331849
  H      -1.078597      0.233292      2.657080
  H      -2.191104      0.322766      4.034313
  H       0.410187      0.587281      4.606699
  H      -0.507796     -0.577515      5.564118
  H       1.423621     -1.132568      3.289760
  H       1.188234     -2.049661      4.781463
  H      -0.377676     -3.417230      3.598255
  H      -0.074223     -2.455225      2.158668
  H      -1.334060     -2.314138      0.640700
  H      -1.938560     -0.684568      0.931879
  H      -9.423149      1.107544      5.062667
  H     -10.221219      0.629722      3.563105
  H     -11.159171      0.796234      5.050243
  H      -9.961287     -1.151535      6.049808
  H     -10.716609     -1.642362      4.542071
  H      -7.781076     -0.883995      4.890914
  H      -8.556126     -1.248677      3.345003
  H      -9.263044     -3.268980      6.396349
  H      -7.633560     -2.588199      6.537260
  H      -6.600954     -4.672803      6.290494
  H      -8.122664     -5.236959      6.954054
  H      -7.564453     -6.560603      4.935663
  H      -8.941317     -5.522169      4.558124
  H      -7.831624     -6.397413      2.342087
  H      -9.944768     -5.444681      2.482915
  H      -9.320903     -3.805088      2.628867
  H      -9.489543     -5.490526      0.075599
  H     -10.113614     -3.845548      0.312006
  H      -7.828192     -2.959034      0.502684
  H      -7.708863     -4.062720     -0.873075
  H      -6.030210     -4.381184      1.293645
  H      -6.685286     -5.787099      0.475370
  H      -6.248511     -2.970850      4.293659
  H      -7.211113     -2.853987      2.831027
  H      -2.381517    -10.834217      9.884857
  H      -1.880284     -9.988874     11.364534
  H      -0.763278    -10.120008      9.990855
  H      -3.408030     -8.523287      9.993357
  H      -1.797170     -7.814118     10.103792
  H      -1.217566     -8.783346      7.854682
  H      -2.822407     -9.509792      7.751775
  H      -4.678019     -8.070309      8.086922
  H      -4.669814     -7.143665      6.570263
  H      -4.111859     -5.998552      9.361574
  H      -5.596573     -5.772408      8.422229
  H      -4.566195     -4.430202      6.788379
  H      -3.809191     -3.880156      8.278555
  H      -2.001156     -3.014561      6.553913
  H      -1.829187     -3.953933      9.351472
  H      -1.798113     -2.314103      8.715404
  H       0.461732     -2.420813      9.532396
  H       0.546389     -4.172720      9.267532
  H       1.830740     -3.265666      7.366095
  H       0.594117     -2.019651      7.082604
  H       0.245809     -5.046344      6.779939
  H      -0.034482     -3.837863      5.522208
  H      -1.921355     -5.978718      8.788351
  H      -0.920293     -6.501784      7.448472
  N      -4.261669     -2.987809      5.109308
  N      -4.546695     -1.991442      5.824242
  H      -4.245734     -2.093873      6.804428
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.090468537007
  N      -2.992558     -3.569780      2.497134
  C      -2.750992     -4.470824      1.363056
  C      -2.224023     -5.801446      1.866171
  N      -3.110001     -6.327918      2.923279
  C      -4.323507     -6.979321      2.385614
  C      -5.449296     -6.761800      3.380141
  N      -5.618894     -5.319379      3.642418
  Mo     -3.832010     -4.464693      4.089035
  N      -2.687042     -5.401865      5.472166
  C      -1.689752     -6.306909      4.895167
  C      -2.381217     -7.186842      3.879518
  H      -1.241863     -6.963798      5.647627
  H      -0.858870     -5.754464      4.422113
  H      -3.108586     -7.807085      4.412500
  H      -1.678091     -7.846675      3.345489
  H      -6.364614     -7.219799      2.976416
  H      -5.229136     -7.314157      4.315807
  H      -4.581250     -6.494438      1.433709
  H      -4.134675     -8.051395      2.193775
  H      -2.003340     -4.069002      0.665501
  H      -3.670226     -4.613826      0.762533
  H      -1.232107     -5.642558      2.313533
  H      -2.121284     -6.533231      1.043376
  C      -1.726863     -0.662766     -3.442930
  C      -2.213361     -0.565385     -2.003855
  C      -2.769536     -1.908149     -1.500157
  N      -3.274898     -1.962830     -0.141272
  C      -4.467118     -1.171232      0.080906
  C      -5.020620     -1.472466      1.459931
  C      -3.962034     -1.237052      2.514271
  C      -2.706634     -2.101230      2.292635
  C      -1.602386     -1.704006      3.302552
  C      -1.297774     -0.211250      3.507307
  C      -0.028613     -0.261649      4.357845
  C       0.807426     -1.399207      3.739051
  C      -0.209094     -2.332884      3.053019
  C      -2.253150     -1.745942      0.863361
  C     -10.083626      0.451965      4.752384
  C      -9.788923     -1.008201      5.097474
  C      -8.493296     -1.487888      4.434239
  N      -8.252156     -2.916829      4.596397
  C      -8.061467     -3.294619      6.008208
  C      -7.492048     -4.716906      6.118995
  C      -7.798375     -5.518054      4.853294
  C      -7.053714     -4.889863      3.639504
  C      -7.754788     -5.330493      2.307469
  C      -9.185225     -4.755605      2.098378
  C      -9.303782     -4.535057      0.585869
  C      -7.901819     -4.047460      0.196985
  C      -6.967442     -4.942899      1.022586
  C      -7.116257     -3.350494      3.772645
  C      -1.918184     -9.928506     10.418620
  C      -2.456060     -8.651515      9.781271
  C      -2.326395     -8.683914      8.250892
  N      -2.812558     -7.528280      7.513275
  C      -4.267152     -7.322149      7.576404
  C      -4.611153     -6.015045      8.276164
  C      -3.983911     -4.827401      7.530935
  C      -2.568339     -5.110750      6.941630
  C      -1.676996     -3.858121      7.161911
  C      -1.573265     -3.344419      8.635931
  C      -0.073856     -3.176903      8.931677
  C       0.546482     -2.965748      7.547156
  C      -0.213862     -3.972957      6.681668
  C      -2.031213     -6.316773      7.747117
  H      -1.329581      0.296862     -3.806759
  H      -2.540478     -0.961634     -4.113573
  H      -0.930543     -1.412663     -3.538773
  H      -2.989581      0.207770     -1.929213
  H      -1.388941     -0.241127     -1.357346
  H      -3.584311     -2.221563     -2.164442
  H      -1.983293     -2.673277     -1.588762
  H      -4.269492     -0.076905     -0.001926
  H      -5.194303     -1.425556     -0.696858
  H      -5.892031     -0.839884      1.650012
  H      -5.355872     -2.516449      1.505044
  H      -3.652606     -0.180272      2.467489
  H      -4.360032     -1.405569      3.513559
  H      -1.962273     -2.079089      4.267507
  H      -1.087327      0.289829      2.550804
  H      -2.119658      0.330547      3.989990
  H       0.506472      0.698018      4.392013
  H      -0.297994     -0.524201      5.387853
  H       1.503250     -0.990862      3.004629
  H       1.413404     -1.924379      4.483712
  H      -0.161912     -3.366102      3.426788
  H       0.009031     -2.384587      1.989566
  H      -1.371822     -2.317138      0.562847
  H      -1.924989     -0.683902      0.900838
  H      -9.254419      1.114769      5.076390
  H     -10.212793      0.587289      3.658250
  H     -11.006957      0.798474      5.248651
  H      -9.717421     -1.119524      6.199694
  H     -10.626043     -1.659973      4.765684
  H      -7.630251     -0.882882      4.823685
  H      -8.556189     -1.285632      3.342696
  H      -9.041062     -3.239947      6.517542
  H      -7.376277     -2.575800      6.522099
  H      -6.393950     -4.671006      6.238591
  H      -7.893143     -5.213927      7.021593
  H      -7.493078     -6.568353      4.967306
  H      -8.886254     -5.517273      4.660499
  H      -7.861354     -6.427130      2.334580
  H      -9.963793     -5.426838      2.490942
  H      -9.294566     -3.800097      2.632120
  H      -9.520538     -5.489286      0.072730
  H     -10.104020     -3.827572      0.321026
  H      -7.776831     -2.993407      0.502640
  H      -7.700385     -4.099749     -0.882441
  H      -6.013588     -4.454313      1.267851
  H      -6.715193     -5.850675      0.449609
  H      -6.161897     -2.981691      4.181304
  H      -7.229193     -2.895839      2.774174
  H      -2.461939    -10.814631     10.054651
  H      -2.011590     -9.907498     11.511927
  H      -0.854706    -10.070688     10.176415
  H      -3.514174     -8.516349     10.056543
  H      -1.913127     -7.779256     10.179824
  H      -1.261926     -8.818013      7.989147
  H      -2.854663     -9.576783      7.872185
  H      -4.733201     -8.177094      8.092991
  H      -4.681679     -7.295181      6.553800
  H      -4.254836     -6.058025      9.315849
  H      -5.701624     -5.889025      8.323005
  H      -4.637615     -4.547175      6.701571
  H      -3.941974     -3.958524      8.204813
  H      -2.156353     -3.069781      6.560134
  H      -2.053243     -4.019261      9.355076
  H      -2.088503     -2.379596      8.725530
  H       0.133713     -2.361628      9.637832
  H       0.329641     -4.101775      9.373436
  H       1.634919     -3.111723      7.528393
  H       0.339443     -1.941249      7.196794
  H       0.184239     -4.979753      6.877953
  H      -0.111856     -3.788096      5.604201
  H      -2.026194     -6.000663      8.810134
  H      -0.980515     -6.543139      7.508883
  N      -4.262811     -3.045505      5.090483
  N      -4.563320     -2.040594      5.754735
  H      -4.247557     -2.123733      6.726837
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.092451328996
  N      -3.024964     -3.561259      2.503015
  C      -2.777909     -4.472822      1.377575
  C      -2.250369     -5.799843      1.887016
  N      -3.136322     -6.318930      2.948402
  C      -4.351863     -6.975369      2.423443
  C      -5.471536     -6.750972      3.423741
  N      -5.643409     -5.306739      3.671827
  Mo     -3.856240     -4.445612      4.103859
  N      -2.699762     -5.375812      5.487942
  C      -1.707403     -6.289524      4.910154
  C      -2.407472     -7.176678      3.904968
  H      -1.258135     -6.942562      5.667791
  H      -0.874200     -5.742774      4.427406
  H      -3.137989     -7.792017      4.447204
  H      -1.708417     -7.845276      3.369710
  H      -6.387743     -7.215347      3.032182
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  H      -1.249498      0.264886     -3.818185
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  H      -0.000640     -2.398351      2.037750
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  N      -4.573926     -2.000399      5.761413
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140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.088997080899
  N      -3.044338     -3.547635      2.511481
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  Mo     -3.863757     -4.424642      4.113347
  N      -2.684240     -5.353396      5.484772
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  C      -2.423027     -7.161116      3.898721
  H      -1.249931     -6.926191      5.649076
  H      -0.871343     -5.731883      4.400948
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  H      -2.162616     -6.522000      1.072055
  C      -1.537976     -0.700194     -3.440580
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  H      -1.150613      0.261257     -3.795292
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  H      -0.545731     -0.536394      5.615670
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  H      -9.884578     -1.111521      6.109176
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  H      -7.747563     -0.846325      4.843058
  H      -8.593077     -1.240596      3.325600
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  H      -8.044904     -5.187399      6.998473
  H      -7.552154     -6.531551      4.968153
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  H      -7.919354     -6.411434      2.385692
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  H      -9.298212     -3.734370      2.640991
  H      -9.596799     -5.528569      0.125662
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  H      -7.803672     -3.006237      0.416043
  H      -7.760393     -4.188965     -0.938618
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  H      -6.768486     -5.897898      0.454498
  H      -6.229714     -2.935057      4.235424
  H      -7.242118     -2.847075      2.794256
  H      -2.355241    -10.832557      9.899568
  H      -1.829289     -9.980981     11.366221
  H      -0.733506    -10.125111      9.977299
  H      -3.373956     -8.518504     10.007178
  H      -1.759868     -7.815371     10.090800
  H      -1.214155     -8.796936      7.841335
  H      -2.820314     -9.521240      7.764344
  H      -4.674075     -8.082730      8.096549
  H      -4.675167     -7.170976      6.573187
  H      -4.123931     -6.002454      9.352386
  H      -5.604844     -5.786085      8.405814
  H      -4.577159     -4.446839      6.772769
  H      -3.819745     -3.894340      8.259435
  H      -2.000149     -3.041306      6.509582
  H      -1.883964     -3.922272      9.329324
  H      -1.832027     -2.296477      8.656786
  H       0.411425     -2.399026      9.515823
  H       0.490133     -4.155262      9.291106
  H       1.812497     -3.291499      7.393631
  H       0.588053     -2.046895      7.062957
  H       0.229110     -5.076817      6.818671
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  H      -0.924104     -6.515536      7.415908
  N      -4.258548     -2.994028      5.101518
  N      -4.535843     -1.989370      5.811929
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140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093017400361
  N      -3.028663     -3.558027      2.508421
  C      -2.778789     -4.465130      1.380560
  C      -2.251568     -5.793222      1.885815
  N      -3.139057     -6.311957      2.945494
  C      -4.356506     -6.963780      2.419165
  C      -5.476605     -6.740456      3.418473
  N      -5.643532     -5.296917      3.676413
  Mo     -3.853498     -4.442154      4.110388
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  C      -2.411124     -7.175751      3.897110
  H      -1.249826     -6.947334      5.653829
  H      -0.868235     -5.746841      4.413966
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  H      -1.259850     -5.633539      2.333277
  H      -2.149462     -6.528928      1.066082
  C      -1.641993     -0.718435     -3.451014
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  C      -2.700789     -1.946480     -1.510363
  N      -3.241104     -1.989125     -0.159230
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  C      -4.026766     -1.245118      2.490125
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  C      -0.151414     -0.261691      4.509838
  C       0.710362     -1.402508      3.919872
  C      -0.283484     -2.332291      3.166238
  C      -2.247396     -1.748612      0.878289
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  C      -1.843270     -9.957027     10.332577
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  N      -2.782676     -7.496055      7.482753
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  H      -1.223860      0.227201     -3.816155
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  H      -4.269252     -0.113035     -0.058501
  H      -5.159426     -1.478847     -0.778896
  H      -5.946364     -0.886258      1.553225
  H      -5.365781     -2.558500      1.433180
  H      -3.731960     -0.182858      2.450608
  H      -4.451875     -1.418417      3.482160
  H      -2.094208     -2.082561      4.314308
  H      -1.122782      0.301583      2.648786
  H      -2.226882      0.333329      4.050786
  H       0.390111      0.695934      4.574265
  H      -0.477382     -0.522951      5.532772
  H       1.455797     -0.991312      3.216794
  H       1.274070     -1.934280      4.700774
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  H      -1.342830     -2.314337      0.612302
  H      -1.935408     -0.682807      0.917058
  H      -9.320587      1.134525      5.047868
  H     -10.217672      0.622336      3.598758
  H     -11.068401      0.824887      5.148711
  H      -9.822309     -1.104269      6.128007
  H     -10.668809     -1.629418      4.664898
  H      -7.695057     -0.868842      4.841683
  H      -8.557420     -1.255910      3.334287
  H      -9.146471     -3.226740      6.459706
  H      -7.495409     -2.561486      6.523470
  H      -6.498748     -4.655694      6.263085
  H      -8.009707     -5.200429      6.991493
  H      -7.542318     -6.547948      4.958255
  H      -8.922121     -5.496745      4.615754
  H      -7.862703     -6.413357      2.354570
  H      -9.964836     -5.424337      2.497378
  H      -9.308756     -3.791295      2.618664
  H      -9.518529     -5.511583      0.081422
  H     -10.114691     -3.852159      0.304268
  H      -7.803831     -2.997358      0.476405
  H      -7.712964     -4.120916     -0.892815
  H      -6.028902     -4.437246      1.270580
  H      -6.714013     -5.846067      0.469600
  H      -6.204903     -2.966388      4.223939
  H      -7.226954     -2.870933      2.793723
  H      -2.399851    -10.831493      9.963883
  H      -1.913848     -9.955015     11.429325
  H      -0.785802    -10.103668     10.066783
  H      -3.438108     -8.525767     10.025212
  H      -1.830895     -7.803779     10.131143
  H      -1.230609     -8.808426      7.906370
  H      -2.830554     -9.550542      7.807176
  H      -4.697129     -8.131340      8.094737
  H      -4.676137     -7.228227      6.565647
  H      -4.176155     -6.036003      9.343720
  H      -5.644689     -5.838297      8.379810
  H      -4.602105     -4.491246      6.753502
  H      -3.869492     -3.926747      8.249814
  H      -2.070861     -3.047155      6.557300
  H      -1.920808     -3.993591      9.351679
  H      -1.911901     -2.350563      8.719448
  H       0.337509     -2.418636      9.567570
  H       0.459499     -4.166424      9.297743
  H       1.751934     -3.222938      7.417853
  H       0.494815     -2.001717      7.125359
  H       0.212777     -5.032262      6.802695
  H      -0.077034     -3.822457      5.546025
  H      -1.956908     -6.000287      8.791123
  H      -0.945222     -6.529449      7.459524
  N      -4.261205     -3.016730      5.105637
  N      -4.548102     -2.009541      5.796919
  H      -4.237314     -2.107544      6.779295
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.090505483857
  N      -3.018849     -3.570659      2.487028
  C      -2.776995     -4.477449      1.356861
  C      -2.251168     -5.807659      1.863969
  N      -3.135233     -6.328720      2.926352
  C      -4.352457     -6.980870      2.398498
  C      -5.470914     -6.758963      3.399416
  N      -5.638265     -5.315604      3.656183
  Mo     -3.847675     -4.457945      4.087242
  N      -2.692805     -5.390273      5.469097
  C      -1.702656     -6.303678      4.887604
  C      -2.406036     -7.188107      3.882236
  H      -1.251000     -6.958249      5.641197
  H      -0.871440     -5.757237      4.404437
  H      -3.135949     -7.801567      4.424338
  H      -1.709340     -7.856748      3.346462
  H      -6.388279     -7.219022      3.004253
  H      -5.243648     -7.306656      4.335643
  H      -4.616053     -6.499455      1.446594
  H      -4.165834     -8.054144      2.209557
  H      -2.030039     -4.079923      0.656691
  H      -3.697048     -4.621916      0.758073
  H      -1.257677     -5.648653      2.308366
  H      -2.151538     -6.543285      1.043983
  C      -1.570606     -0.619140     -3.408588
  C      -2.201637     -0.519126     -2.005299
  C      -2.679909     -1.905180     -1.515593
  N      -3.234716     -1.972837     -0.169261
  C      -4.463119     -1.210563      0.023772
  C      -5.042809     -1.510763      1.396988
  C      -4.008928     -1.246965      2.480607
  C      -2.736726     -2.100067      2.285446
  C      -1.656040     -1.706913      3.323804
  C      -1.310941     -0.226064      3.501884
  C      -0.065216     -0.294293      4.387152
  C       0.745818     -1.471620      3.823184
  C      -0.282608     -2.382830      3.130804
  C      -2.243903     -1.733819      0.869540
  C     -10.100854      0.460293      4.755964
  C      -9.830740     -1.007424      5.069661
  C      -8.519878     -1.488691      4.448500
  N      -8.284881     -2.918311      4.601104
  C      -8.116180     -3.302295      6.007977
  C      -7.536416     -4.720356      6.122613
  C      -7.821559     -5.519942      4.856572
  C      -7.073084     -4.887839      3.652845
  C      -7.772486     -5.324745      2.322765
  C      -9.201931     -4.752819      2.113014
  C      -9.324534     -4.531038      0.604500
  C      -7.928753     -4.041241      0.221978
  C      -6.990448     -4.935758      1.043532
  C      -7.139426     -3.350737      3.794074
  C      -1.861893     -9.920646     10.386433
  C      -2.402864     -8.637968      9.761682
  C      -2.301221     -8.669431      8.226907
  N      -2.795884     -7.510005      7.499909
  C      -4.251029     -7.299296      7.585449
  C      -4.582617     -5.990589      8.294017
  C      -3.959835     -4.802785      7.543908
  C      -2.552206     -5.092463      6.934678
  C      -1.640047     -3.847490      7.138255
  C      -1.525459     -3.313334      8.603851
  C      -0.019900     -3.175246      8.894515
  C       0.607326     -2.995371      7.508684
  C      -0.177220     -3.997458      6.659603
  C      -2.007160     -6.301779      7.727716
  H      -1.251707      0.380638     -3.765773
  H      -2.299429     -1.048458     -4.150617
  H      -0.657631     -1.280072     -3.412137
  H      -3.074548      0.185695     -2.015826
  H      -1.456119     -0.086218     -1.285132
  H      -3.452381     -2.294124     -2.215156
  H      -1.819738     -2.615751     -1.568340
  H      -4.294603     -0.107876     -0.061069
  H      -5.170057     -1.494470     -0.771175
  H      -5.938162     -0.893991      1.564782
  H      -5.355841     -2.563924      1.438776
  H      -3.713558     -0.184120      2.435483
  H      -4.425061     -1.417009      3.475444
  H      -2.054292     -2.046022      4.287470
  H      -1.065290      0.244068      2.538023
  H      -2.123908      0.349256      3.951517
  H       0.499228      0.643265      4.406600
  H      -0.365923     -0.515554      5.419386
  H       1.473555     -1.108549      3.096434
  H       1.313479     -1.996686      4.602193
  H      -0.278964     -3.401774      3.531944
  H      -0.043289     -2.467476      2.073458
  H      -1.335760     -2.286998      0.594677
  H      -1.939782     -0.663588      0.921085
  H      -9.291195      1.099131      5.133314
  H     -10.175515      0.625929      3.672846
  H     -11.039473      0.805003      5.213984
  H      -9.805924     -1.146058      6.160021
  H     -10.652111     -1.634686      4.690645
  H      -7.674427     -0.896113      4.871627
  H      -8.542904     -1.274232      3.365961
  H      -9.102341     -3.254837      6.498287
  H      -7.449931     -2.583102      6.535823
  H      -6.443168     -4.666959      6.254077
  H      -7.941736     -5.221119      7.016493
  H      -7.510440     -6.568386      4.972138
  H      -8.904982     -5.524937      4.653239
  H      -7.875997     -6.416612      2.348009
  H      -9.976173     -5.422716      2.503827
  H      -9.312006     -3.800777      2.645274
  H      -9.536121     -5.480402      0.091742
  H     -10.126688     -3.827698      0.339054
  H      -7.810410     -2.994316      0.531317
  H      -7.729549     -4.085719     -0.852948
  H      -6.038895     -4.451179      1.290213
  H      -6.738517     -5.837823      0.471100
  H      -6.193094     -2.987767      4.217830
  H      -7.236739     -2.890715      2.800607
  H      -2.421194    -10.802412     10.030851
  H      -1.933495     -9.899814     11.483162
  H      -0.802474    -10.071896     10.122223
  H      -3.456666     -8.494863     10.057224
  H      -1.845068     -7.769978     10.153137
  H      -1.240504     -8.809001      7.945030
  H      -2.841698     -9.559553      7.855372
  H      -4.712089     -8.153293      8.109132
  H      -4.681494     -7.272941      6.567268
  H      -4.212994     -6.036039      9.330587
  H      -5.673990     -5.861116      8.355279
  H      -4.624203     -4.518226      6.723194
  H      -3.904806     -3.935649      8.220485
  H      -2.102855     -3.058966      6.525388
  H      -2.022522     -3.967873      9.335200
  H      -2.019000     -2.332433      8.678960
  H       0.207245     -2.354703      9.588314
  H       0.361958     -4.104606      9.348069
  H       1.693453     -3.166413      7.490945
  H       0.425544     -1.969820      7.144863
  H       0.198514     -5.011178      6.868673
  H      -0.069502     -3.828061      5.581963
  H      -1.985202     -5.988700      8.792652
  H      -0.960018     -6.530462      7.472611
  N      -4.266843     -3.033045      5.081936
  N      -4.558592     -2.023951      5.749282
  H      -4.252870     -2.116839      6.725629
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.092365114709
  N      -3.023168     -3.561456      2.500908
  C      -2.775648     -4.469393      1.373083
  C      -2.249537     -5.797629      1.879756
  N      -3.136386     -6.315980      2.940160
  C      -4.352622     -6.968732      2.413341
  C      -5.473792     -6.742896      3.410607
  N      -5.641177     -5.299005      3.664878
  Mo     -3.851333     -4.444737      4.101176
  N      -2.691735     -5.377694      5.480621
  C      -1.702853     -6.291479      4.897591
  C      -2.408100     -7.176989      3.893672
  H      -1.250494     -6.945322      5.652201
  H      -0.871084     -5.745103      4.412734
  H      -3.139096     -7.790499      4.436508
  H      -1.712408     -7.846513      3.355727
  H      -6.389581     -7.202784      3.013942
  H      -5.250134     -7.289055      4.347451
  H      -4.612870     -6.491380      1.459819
  H      -4.165799     -8.042591      2.228505
  H      -2.029055     -4.071639      0.673532
  H      -3.693559     -4.615553      0.773294
  H      -1.257794     -5.637925      2.326450
  H      -2.147848     -6.533833      1.060513
  C      -1.604686     -0.691681     -3.438048
  C      -2.148041     -0.581833     -2.013682
  C      -2.692099     -1.930664     -1.514521
  N      -3.236559     -1.982761     -0.164300
  C      -4.454426     -1.208237      0.023319
  C      -5.046384     -1.508749      1.393263
  C      -4.020718     -1.248111      2.487087
  C      -2.744354     -2.096572      2.294905
  C      -1.678019     -1.702526      3.352498
  C      -1.357850     -0.214358      3.572011
  C      -0.128301     -0.273198      4.485037
  C       0.717842     -1.427020      3.907888
  C      -0.285546     -2.349967      3.165296
  C      -2.243696     -1.744270      0.874586
  C     -10.148656      0.461556      4.700179
  C      -9.870167     -1.004702      5.024864
  C      -8.549140     -1.477765      4.423530
  N      -8.306566     -2.906921      4.581413
  C      -8.156901     -3.290925      5.990359
  C      -7.571994     -4.707216      6.113361
  C      -7.835627     -5.506216      4.844211
  C      -7.076000     -4.872135      3.650571
  C      -7.771945     -5.314279      2.319804
  C      -9.200414     -4.738007      2.110842
  C      -9.325584     -4.531571      0.595742
  C      -7.926988     -4.047042      0.196276
  C      -6.988894     -4.934909      1.028694
  C      -7.148712     -3.334234      3.791096
  C      -1.840419     -9.943706     10.346810
  C      -2.379502     -8.650229      9.739036
  C      -2.296659     -8.667721      8.202071
  N      -2.791596     -7.497092      7.489866
  C      -4.244830     -7.272705      7.592574
  C      -4.559325     -5.967313      8.314681
  C      -3.935255     -4.782304      7.566266
  C      -2.536187     -5.081715      6.943217
  C      -1.601670     -3.851188      7.139487
  C      -1.446985     -3.329181      8.607585
  C       0.067289     -3.220739      8.870901
  C       0.670482     -3.042732      7.474090
  C      -0.150731     -4.022129      6.630417
  C      -1.990911     -6.299692      7.719566
  H      -1.219405      0.271992     -3.800926
  H      -2.390161     -1.024123     -4.137650
  H      -0.780900     -1.423246     -3.494773
  H      -2.949262      0.175366     -1.977327
  H      -1.350770     -0.227829     -1.337512
  H      -3.485344     -2.268443     -2.203968
  H      -1.882973     -2.681240     -1.575703
  H      -4.272562     -0.110838     -0.057989
  H      -5.158570     -1.479832     -0.779242
  H      -5.942711     -0.891367      1.555817
  H      -5.360146     -2.561689      1.430396
  H      -3.726748     -0.185897      2.447749
  H      -4.444356     -1.422226      3.480032
  H      -2.087020     -2.069095      4.308316
  H      -1.096540      0.279656      2.620734
  H      -2.193884      0.338656      4.020083
  H       0.422461      0.676961      4.538809
  H      -0.453583     -0.519413      5.509394
  H       1.464063     -1.032940      3.201712
  H       1.276248     -1.956228      4.692631
  H      -0.276812     -3.381383      3.542203
  H      -0.017566     -2.406597      2.100494
  H      -1.338367     -2.306464      0.605791
  H      -1.933423     -0.677960      0.917428
  H      -9.348792      1.110299      5.083944
  H     -10.212975      0.622064      3.614646
  H     -11.094207      0.800115      5.144986
  H      -9.857303     -1.139458      6.116381
  H     -10.680859     -1.641835      4.638076
  H      -7.714648     -0.878420      4.857543
  H      -8.559011     -1.263497      3.341239
  H      -9.149663     -3.248646      6.463931
  H      -7.503782     -2.567856      6.528564
  H      -6.483828     -4.649732      6.259875
  H      -7.986914     -5.210662      6.999492
  H      -7.523030     -6.554598      4.962993
  H      -8.914493     -5.514598      4.625911
  H      -7.882313     -6.409848      2.353313
  H      -9.978054     -5.404062      2.513257
  H      -9.305328     -3.776905      2.635046
  H      -9.544071     -5.490608      0.093606
  H     -10.127119     -3.827556      0.326330
  H      -7.804564     -2.990346      0.490671
  H      -7.730463     -4.109133     -0.884553
  H      -6.034769     -4.444483      1.266403
  H      -6.737381     -5.846599      0.463005
  H      -6.210035     -2.968324      4.227857
  H      -7.233498     -2.872804      2.797069
  H      -2.410222    -10.816679      9.989763
  H      -1.898549     -9.932501     11.445018
  H      -0.785634    -10.102048     10.069488
  H      -3.428501     -8.501032     10.047053
  H      -1.811600     -7.791131     10.132563
  H      -1.240425     -8.813962      7.907357
  H      -2.847216     -9.549477      7.828262
  H      -4.706324     -8.125606      8.114229
  H      -4.688243     -7.234053      6.578850
  H      -4.179429     -6.023085      9.348162
  H      -5.649370     -5.828238      8.386248
  H      -4.605587     -4.488818      6.752949
  H      -3.867801     -3.920403      8.245448
  H      -2.064253     -3.051134      6.540958
  H      -1.939962     -3.979885      9.343202
  H      -1.921323     -2.340194      8.700410
  H       0.323491     -2.409052      9.567223
  H       0.441354     -4.160839      9.310447
  H       1.753037     -3.235401      7.434479
  H       0.502515     -2.010543      7.122597
  H       0.210837     -5.045154      6.821261
  H      -0.062909     -3.843531      5.552155
  H      -1.952356     -5.995985      8.786472
  H      -0.949907     -6.535190      7.449610
  N      -4.264949     -3.019185      5.094418
  N      -4.548973     -2.006624      5.773144
  H      -4.242374     -2.107021      6.756007
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.092953618605
  N      -3.040845     -3.554066      2.499298
  C      -2.790652     -4.459345      1.370397
  C      -2.255969     -5.784594      1.874070
  N      -3.136752     -6.306343      2.937755
  C      -4.354744     -6.961510      2.417269
  C      -5.470126     -6.742686      3.422468
  N      -5.640391     -5.300150      3.682231
  Mo     -3.851317     -4.439151      4.106103
  N      -2.675070     -5.367362      5.476229
  C      -1.688675     -6.280800      4.885363
  C      -2.401021     -7.167734      3.885919
  H      -1.230196     -6.934818      5.636903
  H      -0.859304     -5.733728      4.394214
  H      -3.128979     -7.782276      4.434105
  H      -1.708294     -7.837445      3.342077
  H      -6.386639     -7.204531      3.029844
  H      -5.238433     -7.290925      4.355988
  H      -4.623032     -6.482314      1.467055
  H      -4.165774     -8.034218      2.227683
  H      -2.048927     -4.056853      0.668389
  H      -3.709611     -4.609937      0.773748
  H      -1.263476     -5.620416      2.317416
  H      -2.153946     -6.520194      1.054393
  C      -1.566102     -0.693010     -3.437009
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  C      -2.649096     -1.939634     -1.518577
  N      -3.218417     -1.989031     -0.176497
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  C      -5.066863     -1.522748      1.347113
  C      -4.062216     -1.247897      2.462449
  C      -2.772723     -2.087238      2.294791
  C      -1.727764     -1.685177      3.373342
  C      -1.409128     -0.196691      3.589591
  C      -0.196556     -0.251484      4.529121
  C       0.658779     -1.413483      3.980521
  C      -0.332488     -2.336926      3.220817
  C      -2.245708     -1.736816      0.882215
  C     -10.110862      0.489744      4.670590
  C      -9.818699     -0.965505      5.043982
  C      -8.522411     -1.460117      4.400068
  N      -8.285377     -2.888356      4.579762
  C      -8.117883     -3.248834      5.994332
  C      -7.548377     -4.670080      6.131347
  C      -7.830882     -5.486114      4.875057
  C      -7.074400     -4.876243      3.666452
  C      -7.770612     -5.343943      2.344269
  C      -9.214441     -4.817183      2.138497
  C      -9.358187     -4.608384      0.625920
  C      -7.985192     -4.080453      0.225913
  C      -7.016275     -4.944367      1.047884
  C      -7.140736     -3.334460      3.778771
  C      -1.876199     -9.969133     10.311642
  C      -2.410795     -8.672334      9.706337
  C      -2.297304     -8.670305      8.172922
  N      -2.780193     -7.491899      7.464361
  C      -4.232122     -7.262939      7.552561
  C      -4.550357     -5.964954      8.284443
  C      -3.916585     -4.774540      7.556286
  C      -2.517498     -5.076886      6.938297
  C      -1.575186     -3.852854      7.136306
  C      -1.420329     -3.329681      8.602899
  C       0.092455     -3.228231      8.868633
  C       0.700234     -3.060052      7.473143
  C      -0.124786     -4.036737      6.633157
  C      -1.981109     -6.299505      7.712138
  H      -1.176202      0.269365     -3.797032
  H      -2.352534     -1.015197     -4.134393
  H      -0.750897     -1.428505     -3.497908
  H      -2.904296      0.168243     -1.974613
  H      -1.308712     -0.239328     -1.340011
  H      -3.428815     -2.288083     -2.222768
  H      -1.830230     -2.684625     -1.561181
  H      -4.279354     -0.124437     -0.096968
  H      -5.139050     -1.508229     -0.830936
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  H      -5.371593     -2.579507      1.381308
  H      -3.777457     -0.181985      2.426149
  H      -4.501689     -1.423124      3.449369
  H      -2.158603     -2.043112      4.324021
  H      -1.127783      0.289973      2.639349
  H      -2.253558      0.361005      4.017302
  H       0.356400      0.696412      4.585097
  H      -0.543055     -0.486365      5.550414
  H       1.424002     -1.029307      3.287722
  H       1.197443     -1.939056      4.784450
  H      -0.334735     -3.364730      3.604325
  H      -0.041935     -2.400680      2.161340
  H      -1.327563     -2.293260      0.633916
  H      -1.946047     -0.667095      0.927711
  H      -9.283672      1.157370      4.982093
  H     -10.238296      0.603880      3.575982
  H     -11.031829      0.847450      5.157982
  H      -9.755616     -1.056086      6.145635
  H     -10.649939     -1.622611      4.718646
  H      -7.664766     -0.854988      4.789720
  H      -8.572061     -1.269719      3.310159
  H      -9.102525     -3.187101      6.484053
  H      -7.447113     -2.522894      6.510289
  H      -6.459540     -4.621964      6.267025
  H      -7.961391     -5.155351      7.028322
  H      -7.528322     -6.535891      5.005640
  H      -8.910984     -5.486859      4.666276
  H      -7.843675     -6.437596      2.384480
  H      -9.962295     -5.508151      2.540123
  H      -9.349387     -3.867575      2.664016
  H      -9.547193     -5.566179      0.123036
  H     -10.181558     -3.932163      0.359721
  H      -7.894562     -3.029941      0.527298
  H      -7.797564     -4.124937     -0.853331
  H      -6.074525     -4.433757      1.277951
  H      -6.750110     -5.844291      0.480014
  H      -6.193450     -2.962553      4.194702
  H      -7.237999     -2.891796      2.776099
  H      -2.428538    -10.840908      9.932363
  H      -1.959726     -9.973107     11.406671
  H      -0.816732    -10.115347     10.058186
  H      -3.464555     -8.533971      9.993311
  H      -1.858890     -7.814923     10.119677
  H      -1.237188     -8.810845      7.898391
  H      -2.836742     -9.548000      7.778827
  H      -4.700626     -8.119166      8.060024
  H      -4.664346     -7.211405      6.535377
  H      -4.181462     -6.034034      9.320581
  H      -5.639432     -5.822804      8.345295
  H      -4.580432     -4.465956      6.743030
  H      -3.847417     -3.923281      8.246418
  H      -2.027998     -3.050472      6.534528
  H      -1.917429     -3.976015      9.339376
  H      -1.889293     -2.338974      8.692350
  H       0.351219     -2.415722      9.560618
  H       0.459309     -4.167323      9.313971
  H       1.780374     -3.259904      7.437250
  H       0.540782     -2.029217      7.115739
  H       0.227523     -5.060495      6.830918
  H      -0.031441     -3.864502      5.554959
  H      -1.953937     -6.004305      8.780890
  H      -0.938768     -6.534061      7.452761
  N      -4.257662     -3.012572      5.099312
  N      -4.539207     -2.001619      5.787596
  H      -4.259649     -2.114027      6.777605
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093525975278
  N      -3.027804     -3.560129      2.500458
  C      -2.781609     -4.466000      1.371323
  C      -2.252315     -5.793443      1.876850
  N      -3.136366     -6.312027      2.939752
  C      -4.354750     -6.964292      2.415840
  C      -5.473847     -6.740615      3.416017
  N      -5.639964     -5.297064      3.674744
  Mo     -3.847642     -4.442357      4.105457
  N      -2.681928     -5.374496      5.480155
  C      -1.695070     -6.288201      4.892244
  C      -2.405030     -7.173893      3.890912
  H      -1.238667     -6.942439      5.644311
  H      -0.864920     -5.741629      4.403828
  H      -3.135185     -7.786700      4.436682
  H      -1.711591     -7.844581      3.350399
  H      -6.390518     -7.199688      3.019492
  H      -5.248080     -7.289761      4.351128
  H      -4.617805     -6.485576      1.463450
  H      -4.168585     -8.038062      2.228931
  H      -2.037427     -4.065645      0.670285
  H      -3.701137     -4.613125      0.773548
  H      -1.259446     -5.632507      2.321297
  H      -2.152150     -6.530056      1.057672
  C      -1.583249     -0.691084     -3.435642
  C      -2.123907     -0.589408     -2.012645
  C      -2.660955     -1.943392     -1.516942
  N      -3.223061     -1.995983     -0.173725
  C      -4.454649     -1.233986     -0.004868
  C      -5.060000     -1.534315      1.358967
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  C      -2.761799     -2.092408      2.292307
  C      -1.710179     -1.683333      3.358565
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  C      -0.184019     -0.235480      4.496565
  C       0.677864     -1.387686      3.936596
  C      -0.309131     -2.319707      3.187615
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  C     -10.115498      0.488245      4.689745
  C      -9.838090     -0.974764      5.030242
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  N      -8.289397     -2.888958      4.585759
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  C      -7.827726     -5.488916      4.867864
  C      -7.073194     -4.869213      3.664909
  C      -7.777153     -5.324732      2.343575
  C      -9.203581     -4.745535      2.132598
  C      -9.334572     -4.563674      0.614161
  C      -7.938218     -4.088110      0.200342
  C      -6.999130     -4.965624      1.043863
  C      -7.138901     -3.329284      3.791668
  C      -1.858913     -9.967719     10.324757
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  N      -2.784567     -7.502067      7.475335
  C      -4.237834     -7.278703      7.567814
  C      -4.557733     -5.978937      8.296891
  C      -3.928020     -4.788073      7.563137
  C      -2.527964     -5.085426      6.943857
  C      -1.593484     -3.856080      7.146241
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  C       0.082446     -3.236729      8.874400
  C       0.677547     -3.046825      7.475703
  C      -0.145315     -4.020965      6.628872
  C      -1.987507     -6.306104      7.718792
  H      -1.199579      0.274941     -3.795817
  H      -2.367873     -1.019780     -4.132904
  H      -0.761813     -1.421620     -3.496341
  H      -2.926450      0.164436     -1.973188
  H      -1.328264     -0.235134     -1.339058
  H      -3.442385     -2.292700     -2.216437
  H      -1.841233     -2.686428     -1.564442
  H      -4.286296     -0.133012     -0.089144
  H      -5.146486     -1.519146     -0.814980
  H      -5.968037     -0.926767      1.506967
  H      -5.359813     -2.592990      1.397425
  H      -3.765795     -0.187616      2.420084
  H      -4.480987     -1.425335      3.453110
  H      -2.125922     -2.049074      4.311995
  H      -1.141936      0.302901      2.621874
  H      -2.252670      0.357396      4.011168
  H       0.358395      0.719426      4.547969
  H      -0.516302     -0.477649      5.519473
  H       1.430107     -0.993142      3.238315
  H       1.230060     -1.910747      4.730759
  H      -0.293651     -3.350892      3.566520
  H      -0.029323     -2.374948      2.127025
  H      -1.331552     -2.301953      0.623973
  H      -1.943600     -0.674461      0.919483
  H      -9.306494      1.140204      5.051813
  H     -10.196625      0.633308      3.602035
  H     -11.052729      0.836474      5.146045
  H      -9.812077     -1.094402      6.124004
  H     -10.655776     -1.615282      4.662107
  H      -7.684257     -0.860756      4.837507
  H      -8.546205     -1.256426      3.334026
  H      -9.124622     -3.210111      6.474295
  H      -7.477237     -2.536236      6.525154
  H      -6.468635     -4.624383      6.267753
  H      -7.968412     -5.171314      7.019213
  H      -7.517725     -6.536999      4.993925
  H      -8.906762     -5.496313      4.656127
  H      -7.891616     -6.419811      2.392653
  H      -9.981423     -5.402336      2.550626
  H      -9.302339     -3.774413      2.640806
  H      -9.556370     -5.531187      0.129625
  H     -10.135387     -3.861862      0.336041
  H      -7.813467     -3.026306      0.476518
  H      -7.746228     -4.167602     -0.880442
  H      -6.045377     -4.473031      1.270615
  H      -6.750086     -5.886587      0.492192
  H      -6.195846     -2.963611      4.219103
  H      -7.227281     -2.877189      2.794216
  H      -2.416284    -10.840991      9.952790
  H      -1.933177     -9.966903     11.421499
  H      -0.800379    -10.115790     10.062018
  H      -3.450576     -8.533368     10.014686
  H      -1.841419     -7.814049     10.126453
  H      -1.235772     -8.817250      7.901896
  H      -2.837536     -9.557129      7.796522
  H      -4.702873     -8.135007      8.080193
  H      -4.673382     -7.232903      6.551126
  H      -4.185974     -6.043198      9.332796
  H      -5.647748     -5.840296      8.360714
  H      -4.593968     -4.484977      6.749390
  H      -3.860936     -3.933860      8.251480
  H      -2.059739     -3.051139      6.557493
  H      -1.917681     -4.006393      9.350658
  H      -1.908486     -2.362137      8.723041
  H       0.339430     -2.430169      9.575335
  H       0.461496     -4.178124      9.305058
  H       1.759617     -3.236881      7.429161
  H       0.505759     -2.012997      7.132677
  H       0.218763     -5.043744      6.810952
  H      -0.062557     -3.834923      5.551490
  H      -1.958562     -6.008109      8.787451
  H      -0.944600     -6.538953      7.457238
  N      -4.255883     -3.015657      5.098022
  N      -4.531349     -2.000578      5.780130
  H      -4.269500     -2.120123      6.773039
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093040029398
  N      -3.026481     -3.571129      2.481709
  C      -2.779647     -4.481754      1.355655
  C      -2.253324     -5.808263      1.865604
  N      -3.140779     -6.324360      2.926118
  C      -4.355298     -6.977936      2.398238
  C      -5.477419     -6.750480      3.393424
  N      -5.645725     -5.306637      3.644927
  Mo     -3.858044     -4.450727      4.081622
  N      -2.701996     -5.380005      5.467777
  C      -1.712632     -6.294201      4.886491
  C      -2.415283     -7.182572      3.883672
  H      -1.259706     -6.945117      5.642757
  H      -0.881946     -5.747819      4.400695
  H      -3.147357     -7.794312      4.426711
  H      -1.718808     -7.853625      3.349079
  H      -6.392054     -7.210859      2.996126
  H      -5.255420     -7.294854      4.330968
  H      -4.614006     -6.502374      1.443757
  H      -4.168149     -8.051805      2.215378
  H      -2.033499     -4.086675      0.654985
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  H      -1.262362     -5.646949      2.312389
  H      -2.150439     -6.546109      1.048169
  C      -1.544969     -0.649999     -3.426545
  C      -2.101661     -0.551426     -2.002529
  C      -2.676105     -1.893751     -1.526223
  N      -3.223854     -1.959062     -0.176288
  C      -4.428859     -1.174099      0.021504
  C      -5.027499     -1.489120      1.387103
  C      -4.003368     -1.256387      2.485859
  C      -2.734092     -2.109920      2.283889
  C      -1.667560     -1.732082      3.346435
  C      -1.337302     -0.250056      3.582753
  C      -0.119421     -0.323763      4.508156
  C       0.722000     -1.475604      3.925073
  C      -0.280912     -2.381348      3.152787
  C      -2.229624     -1.746331      0.866278
  C     -10.188988      0.420777      4.726587
  C      -9.895413     -1.043441      5.047451
  C      -8.573091     -1.503044      4.436174
  N      -8.319232     -2.930437      4.588252
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  C      -7.083027     -4.882473      3.642101
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  C      -7.974263     -4.026071      0.208386
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  C      -7.161960     -3.346359      3.790128
  C      -1.827168     -9.893201     10.378775
  C      -2.364873     -8.603884      9.761896
  C      -2.310625     -8.646723      8.223322
  N      -2.806288     -7.482148      7.502761
  C      -4.257652     -7.246562      7.620440
  C      -4.554561     -5.929767      8.330284
  C      -3.929080     -4.757449      7.560963
  C      -2.537214     -5.072180      6.927759
  C      -1.594159     -3.845547      7.110279
  C      -1.452304     -3.299167      8.570155
  C       0.061116     -3.210823      8.853097
  C       0.686715     -3.060291      7.463158
  C      -0.138743     -4.037822      6.619754
  C      -1.993508     -6.287683      7.709969
  H      -1.138113      0.309707     -3.772106
  H      -2.328124     -0.958694     -4.140975
  H      -0.733886     -1.392423     -3.485856
  H      -2.888688      0.216960     -1.962429
  H      -1.305829     -0.221397     -1.311465
  H      -3.473030     -2.201228     -2.222567
  H      -1.886074     -2.657156     -1.599643
  H      -4.230870     -0.080870     -0.042423
  H      -5.133343     -1.422634     -0.786670
  H      -5.914413     -0.865915      1.558336
  H      -5.354674     -2.535835      1.408559
  H      -3.699797     -0.198797      2.463845
  H      -4.433172     -1.442508      3.475798
  H      -2.078541     -2.105660      4.298423
  H      -1.062274      0.248138      2.637745
  H      -2.171570      0.304037      4.028682
  H       0.438379      0.621283      4.578673
  H      -0.458838     -0.576578      5.526959
  H       1.484091     -1.078623      3.234027
  H       1.261903     -2.017654      4.712262
  H      -0.283892     -3.420736      3.508052
  H      -0.004996     -2.417272      2.084996
  H      -1.331864     -2.314269      0.590438
  H      -1.905764     -0.685499      0.920679
  H      -9.390555      1.075476      5.106168
  H     -10.263006      0.583574      3.640828
  H     -11.135221      0.749558      5.178915
  H      -9.873266     -1.180991      6.139783
  H     -10.704916     -1.686713      4.664810
  H      -7.738943     -0.899179      4.867521
  H      -8.591710     -1.284555      3.353518
  H      -9.151689     -3.288633      6.475325
  H      -7.507349     -2.595806      6.535085
  H      -6.471725     -4.667076      6.248405
  H      -7.967807     -5.243043      6.999026
  H      -7.511587     -6.573516      4.951846
  H      -8.914598     -5.541745      4.628090
  H      -7.884491     -6.410641      2.330569
  H      -9.990462     -5.432473      2.520749
  H      -9.333088     -3.803385      2.658464
  H      -9.578245     -5.483874      0.097764
  H     -10.177419     -3.834183      0.357873
  H      -7.860116     -2.973676      0.515912
  H      -7.786772     -4.072581     -0.874261
  H      -6.067015     -4.411656      1.260478
  H      -6.760061     -5.809732      0.441933
  H      -6.221980     -2.976504      4.223151
  H      -7.255608     -2.880973      2.797540
  H      -2.414496    -10.765898     10.046304
  H      -1.863330     -9.863311     11.478394
  H      -0.778198    -10.067723     10.082508
  H      -3.407703     -8.438761     10.087922
  H      -1.779712     -7.744476     10.131988
  H      -1.260233     -8.808908      7.911286
  H      -2.878329     -9.528345      7.872820
  H      -4.719753     -8.089699      8.158486
  H      -4.712750     -7.218278      6.611177
  H      -4.163375     -5.975268      9.360506
  H      -5.643603     -5.782404      8.413100
  H      -4.604671     -4.468362      6.750638
  H      -3.849322     -3.887440      8.229796
  H      -2.043564     -3.052734      6.492631
  H      -1.967488     -3.929748      9.310241
  H      -1.912297     -2.299880      8.638073
  H       0.321015     -2.393274      9.541827
  H       0.414351     -4.151650      9.310121
  H       1.767096     -3.271171      7.441414
  H       0.541730     -2.029094      7.097112
  H       0.208448     -5.064126      6.824249
  H      -0.036480     -3.870066      5.540874
  H      -1.940644     -5.972895      8.773224
  H      -0.956776     -6.534649      7.430568
  N      -4.274274     -3.019532      5.067234
  N      -4.560974     -2.003453      5.733827
  H      -4.263057     -2.104503      6.719723
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093584652441
  N      -3.025119     -3.560637      2.497771
  C      -2.778779     -4.467136      1.369019
  C      -2.250413     -5.794444      1.874933
  N      -3.136435     -6.312865      2.935875
  C      -4.352942     -6.965494      2.409217
  C      -5.474204     -6.741458      3.406635
  N      -5.641490     -5.298066      3.663711
  Mo     -3.851464     -4.443034      4.099546
  N      -2.691104     -5.375669      5.478410
  C      -1.702009     -6.288297      4.892907
  C      -2.407494     -7.174150      3.889083
  H      -1.247229     -6.942142      5.646338
  H      -0.871265     -5.740576      4.407093
  H      -3.138419     -7.788065      4.432093
  H      -1.711733     -7.843612      3.350562
  H      -6.389665     -7.200644      3.008258
  H      -5.250825     -7.289827      4.342369
  H      -4.613711     -6.487367      1.456139
  H      -4.166092     -8.039168      2.223237
  H      -2.034200     -4.067901      0.668159
  H      -3.697890     -4.614270      0.771091
  H      -1.258552     -5.633527      2.321019
  H      -2.148693     -6.530804      1.055847
  C      -1.574028     -0.694630     -3.433386
  C      -2.120344     -0.587232     -2.011272
  C      -2.666440     -1.936103     -1.516009
  N      -3.221584     -1.987697     -0.170136
  C      -4.444386     -1.217213      0.006220
  C      -5.045930     -1.517312      1.372014
  C      -4.029573     -1.250798      2.474084
  C      -2.748954     -2.095790      2.293276
  C      -1.690522     -1.698945      3.357394
  C      -1.378520     -0.209787      3.582497
  C      -0.154910     -0.266222      4.502636
  C       0.698924     -1.416348      3.929881
  C      -0.294549     -2.338754      3.175099
  C      -2.237534     -1.745015      0.876603
  C     -10.148364      0.460751      4.710401
  C      -9.859572     -1.001548      5.046325
  C      -8.546276     -1.475756      4.426594
  N      -8.300676     -2.903742      4.587812
  C      -8.142461     -3.283335      5.996926
  C      -7.557839     -4.699249      6.120080
  C      -7.829273     -5.501903      4.855323
  C      -7.076266     -4.872078      3.655661
  C      -7.778097     -5.319105      2.330118
  C      -9.208051     -4.746911      2.124483
  C      -9.340828     -4.548953      0.609252
  C      -7.946775     -4.061736      0.202044
  C      -7.002046     -4.942269      1.035261
  C      -7.148043     -3.333577      3.790538
  C      -1.853423     -9.946872     10.339526
  C      -2.392731     -8.653605      9.731503
  C      -2.301669     -8.666541      8.195542
  N      -2.792350     -7.493929      7.483492
  C      -4.244883     -7.266948      7.581596
  C      -4.559415     -5.963211      8.305424
  C      -3.931014     -4.777307      7.562819
  C      -2.533513     -5.079881      6.940193
  C      -1.597250     -3.850699      7.133838
  C      -1.436677     -3.329788      8.601731
  C       0.077563     -3.221883      8.859937
  C       0.675530     -3.044113      7.460891
  C      -0.148880     -4.021986      6.619353
  C      -1.991304     -6.298568      7.717099
  H      -1.186439      0.268672     -3.793677
  H      -2.357217     -1.023424     -4.135052
  H      -0.752696     -1.427071     -3.488868
  H      -2.920061      0.170338     -1.976262
  H      -1.325385     -0.235913     -1.333029
  H      -3.453664     -2.275310     -2.212253
  H      -1.855154     -2.685558     -1.569626
  H      -4.266720     -0.119099     -0.075144
  H      -5.141100     -1.492806     -0.802152
  H      -5.945939     -0.902668      1.525859
  H      -5.355972     -2.571373      1.408310
  H      -3.739351     -0.187472      2.435019
  H      -4.459901     -1.424655      3.464361
  H      -2.102917     -2.069977      4.310382
  H      -1.113068      0.288422      2.634106
  H      -2.219310      0.338252      4.027206
  H       0.392169      0.685778      4.561015
  H      -0.486477     -0.515273      5.524443
  H       1.451582     -1.018560      3.232848
  H       1.249460     -1.947525      4.718406
  H      -0.283404     -3.372934      3.545148
  H      -0.019122     -2.386532      2.111998
  H      -1.328581     -2.306529      0.616407
  H      -1.929959     -0.677931      0.920091
  H      -9.340928      1.117132      5.071036
  H     -10.235808      0.609096      3.622483
  H     -11.086580      0.800787      5.171792
  H      -9.827057     -1.124917      6.140732
  H     -10.676089     -1.646557      4.679975
  H      -7.704875     -0.873079      4.845319
  H      -8.572877     -1.266944      3.342544
  H      -9.132371     -3.238924      6.477002
  H      -7.485274     -2.559147      6.529199
  H      -6.469170     -4.642243      6.259056
  H      -7.967663     -5.198992      7.010020
  H      -7.515745     -6.549610      4.975119
  H      -8.909424     -5.510975      4.644226
  H      -7.886069     -6.414183      2.367957
  H      -9.981618     -5.411834      2.534124
  H      -9.312389     -3.783670      2.643190
  H      -9.557457     -5.510883      0.113639
  H     -10.145958     -3.849499      0.339005
  H      -7.827697     -3.003814      0.490567
  H      -7.754845     -4.127927     -0.878830
  H      -6.049990     -4.447197      1.267945
  H      -6.748391     -5.854907      0.473394
  H      -6.205767     -2.965319      4.218704
  H      -7.240175     -2.876436      2.794930
  H      -2.416774    -10.820311      9.976481
  H      -1.919244     -9.939639     11.436763
  H      -0.797153    -10.100270     10.069563
  H      -3.442965     -8.508434     10.033803
  H      -1.830206     -7.794250     10.129624
  H      -1.244625     -8.811965      7.906482
  H      -2.849635     -9.546915      7.816814
  H      -4.709293     -8.119822      8.099847
  H      -4.684826     -7.224935      6.566872
  H      -4.182923     -6.022716      9.339795
  H      -5.648913     -5.822502      8.373696
  H      -4.598907     -4.477139      6.749831
  H      -3.860601     -3.919347      8.245815
  H      -2.061689     -3.050275      6.537586
  H      -1.926313     -3.980257      9.338590
  H      -1.910294     -2.341767      8.696920
  H       0.336136     -2.410919      9.555608
  H       0.452835     -4.161414      9.298030
  H       1.757138     -3.237933      7.417665
  H       0.507727     -2.012140      7.110295
  H       0.212879     -5.044570      6.808197
  H      -0.064964     -3.843054      5.540729
  H      -1.955687     -5.996278      8.784059
  H      -0.950282     -6.534978      7.450387
  N      -4.262333     -3.015842      5.091251
  N      -4.541838     -2.000482      5.770181
  H      -4.274051     -2.116300      6.763658
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093489138110
  N      -3.027959     -3.564272      2.490111
  C      -2.782587     -4.472236      1.362497
  C      -2.252575     -5.798467      1.870517
  N      -3.135255     -6.314475      2.935801
  C      -4.354430     -6.966898      2.414730
  C      -5.471724     -6.741766      3.416246
  N      -5.637031     -5.298169      3.674560
  Mo     -3.843637     -4.442752      4.098761
  N      -2.675267     -5.370194      5.474027
  C      -1.690551     -6.286219      4.885628
  C      -2.403380     -7.174234      3.888213
  H      -1.232299     -6.938362      5.638337
  H      -0.861623     -5.741173      4.393542
  H      -3.133432     -7.784625      4.437067
  H      -1.711645     -7.847280      3.348380
  H      -6.388983     -7.200233      3.020695
  H      -5.245477     -7.290873      4.351050
  H      -4.618839     -6.489242      1.462381
  H      -4.169151     -8.040916      2.228676
  H      -2.039219     -4.072876      0.660212
  H      -3.702291     -4.620957      0.765689
  H      -1.259191     -5.636260      2.313025
  H      -2.153429     -6.537171      1.053147
  C      -1.541102     -0.667606     -3.433002
  C      -2.092871     -0.575029     -2.012644
  C      -2.641016     -1.929612     -1.530748
  N      -3.213202     -1.990072     -0.191485
  C      -4.445451     -1.229624     -0.026952
  C      -5.061587     -1.539635      1.330534
  C      -4.059452     -1.261236      2.443380
  C      -2.766944     -2.095049      2.279936
  C      -1.724640     -1.677599      3.354053
  C      -1.424746     -0.184295      3.562022
  C      -0.216142     -0.221672      4.508471
  C       0.655442     -1.378932      3.972069
  C      -0.320090     -2.312411      3.205163
  C      -2.242277     -1.745067      0.867652
  C     -10.120262      0.483793      4.678757
  C      -9.840579     -0.977804      5.023337
  C      -8.526248     -1.462371      4.417265
  N      -8.284768     -2.889708      4.593508
  C      -8.122612     -3.253415      6.006016
  C      -7.534048     -4.666900      6.143940
  C      -7.812732     -5.488967      4.892016
  C      -7.071355     -4.873043      3.677157
  C      -7.786312     -5.335815      2.362991
  C      -9.218151     -4.768016      2.163185
  C      -9.365227     -4.590877      0.645631
  C      -7.976808     -4.105420      0.219730
  C      -7.023250     -4.973425      1.056029
  C      -7.137687     -3.332241      3.795941
  C      -1.877104     -9.975358     10.308280
  C      -2.403236     -8.672506      9.708452
  C      -2.311618     -8.677919      8.171698
  N      -2.794078     -7.497541      7.466702
  C      -4.246237     -7.263076      7.563257
  C      -4.554304     -5.960297      8.293987
  C      -3.916041     -4.773793      7.559468
  C      -2.518541     -5.081293      6.937890
  C      -1.574852     -3.858090      7.140515
  C      -1.423944     -3.340853      8.610098
  C       0.089952     -3.244853      8.881242
  C       0.702212     -3.068251      7.488443
  C      -0.121974     -4.040353      6.639918
  C      -1.986234     -6.307529      7.710438
  H      -1.149137      0.298935     -3.782741
  H      -2.321381     -0.986652     -4.139279
  H      -0.723268     -1.400990     -3.493236
  H      -2.891731      0.181595     -1.973284
  H      -1.301252     -0.229667     -1.329950
  H      -3.418683     -2.268944     -2.238093
  H      -1.825900     -2.675758     -1.578599
  H      -4.276016     -0.128299     -0.102428
  H      -5.130634     -1.509310     -0.844294
  H      -5.972238     -0.935425      1.475494
  H      -5.359841     -2.599149      1.360880
  H      -3.778781     -0.194249      2.406164
  H      -4.499434     -1.437185      3.428758
  H      -2.149378     -2.034393      4.305454
  H      -1.143799      0.299096      2.611298
  H      -2.278103      0.367305      3.980838
  H       0.326253      0.732787      4.562755
  H      -0.566183     -0.454383      5.527759
  H       1.424810     -0.991163      3.287994
  H       1.189849     -1.898193      4.782123
  H      -0.310600     -3.342223      3.583259
  H      -0.023389     -2.367715      2.148821
  H      -1.329447     -2.305619      0.618013
  H      -1.935717     -0.677277      0.913753
  H      -9.316936      1.138011      5.045002
  H     -10.194005      0.626845      3.591696
  H     -11.060886      0.830521      5.127135
  H      -9.818256     -1.094814      6.116449
  H     -10.654696     -1.620464      4.654029
  H      -7.687903     -0.857641      4.835309
  H      -8.544383     -1.264466      3.332406
  H      -9.110840     -3.206195      6.487676
  H      -7.467063     -2.521046      6.528917
  H      -6.444819     -4.604484      6.274020
  H      -7.935596     -5.155596      7.044245
  H      -7.494984     -6.534483      5.023869
  H      -8.894200     -5.505263      4.689562
  H      -7.893116     -6.430402      2.414824
  H      -9.987011     -5.428353      2.589734
  H      -9.318272     -3.797825      2.669738
  H      -9.583652     -5.559853      0.164953
  H     -10.173843     -3.897189      0.372693
  H      -7.856832     -3.044179      0.494249
  H      -7.794776     -4.184112     -0.862224
  H      -6.071096     -4.472876      1.274354
  H      -6.772506     -5.892260      0.503604
  H      -6.193105     -2.962432      4.216376
  H      -7.232265     -2.885768      2.796026
  H      -2.451478    -10.841393      9.940458
  H      -1.941363     -9.972751     11.406370
  H      -0.821772    -10.139272     10.035588
  H      -3.453072     -8.518175     10.011604
  H      -1.831232     -7.820577     10.112653
  H      -1.254645     -8.829143      7.881810
  H      -2.866332     -9.552867      7.787060
  H      -4.717081     -8.116000      8.076727
  H      -4.684272     -7.214260      6.547458
  H      -4.180400     -6.027374      9.329071
  H      -5.643769     -5.813166      8.360880
  H      -4.580484     -4.465691      6.746758
  H      -3.841734     -3.919790      8.248331
  H      -2.027547     -3.052533      6.541946
  H      -1.926376     -3.990065      9.342310
  H      -1.891326     -2.347655      8.702091
  H       0.348818     -2.436780      9.580109
  H       0.454225     -4.189116      9.320735
  H       1.783448     -3.269320      7.454155
  H       0.544333     -2.033954      7.137734
  H       0.229919     -5.066426      6.832908
  H      -0.024926     -3.862277      5.562735
  H      -1.952736     -6.010459      8.779614
  H      -0.945055     -6.548911      7.446318
  N      -4.254141     -3.014023      5.087446
  N      -4.516527     -1.991090      5.759731
  H      -4.282238     -2.121709      6.756845
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093604990633
  N      -3.031977     -3.564053      2.494979
  C      -2.787948     -4.471003      1.366171
  C      -2.256698     -5.797162      1.872017
  N      -3.138146     -6.314471      2.937223
  C      -4.356252     -6.968474      2.416188
  C      -5.474482     -6.743695      3.416827
  N      -5.640832     -5.300124      3.674359
  Mo     -3.849215     -4.444350      4.101908
  N      -2.682393     -5.374002      5.477737
  C      -1.695197     -6.285996      4.888459
  C      -2.404853     -7.173705      3.888710
  H      -1.235941     -6.938203      5.640199
  H      -0.867556     -5.737928      4.398086
  H      -3.133372     -7.786836      4.435769
  H      -1.711257     -7.843726      3.348177
  H      -6.390752     -7.203035      3.020986
  H      -5.248561     -7.291983      4.351810
  H      -4.620448     -6.492062      1.463439
  H      -4.169705     -8.042311      2.230990
  H      -2.046008     -4.071198      0.663009
  H      -3.708392     -4.619778      0.770853
  H      -1.263270     -5.634829      2.313956
  H      -2.157675     -6.534903      1.053709
  C      -1.556050     -0.675735     -3.427275
  C      -2.110944     -0.577000     -2.007466
  C      -2.656736     -1.930112     -1.521100
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  C      -1.712405     -1.692257      3.357136
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  C      -2.244502     -1.745972      0.874568
  C     -10.127796      0.482158      4.666557
  C      -9.844192     -0.977670      5.019164
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  N      -8.291148     -2.890266      4.583383
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  C      -7.074538     -4.872374      3.669271
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  C      -9.351183     -4.570510      0.628642
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  N      -2.786111     -7.499325      7.475587
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  C      -1.984398     -6.305259      7.714618
  H      -1.167806      0.290516     -3.780611
  H      -2.334505     -1.002494     -4.134789
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  H      -2.257943      0.344152      4.016856
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  H      -0.297159     -3.359781      3.549358
  H      -0.025990     -2.365154      2.122264
  H      -1.333889     -2.307055      0.619471
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  H      -9.319704      1.140908      5.021309
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  H      -9.815200     -1.088556      6.114792
  H     -10.660704     -1.625131      4.657765
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  H      -0.795657    -10.115860     10.054431
  H      -3.440494     -8.521547     10.021989
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  H      -1.239638     -8.819972      7.895344
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  H       0.348960     -2.434691      9.571737
  H       0.461280     -4.184698      9.304026
  H       1.769967     -3.252970      7.430380
  H       0.523383     -2.021844      7.128924
  H       0.221503     -5.052885      6.809874
  H      -0.052139     -3.843538      5.548491
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  N      -4.258150     -3.015206      5.091075
  N      -4.528393     -1.995851      5.766873
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140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093549897394
  N      -3.019909     -3.559301      2.496921
  C      -2.770829     -4.464792      1.368081
  C      -2.242902     -5.792241      1.874149
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  N      -5.638603     -5.299632      3.655810
  Mo     -3.850460     -4.443723      4.096618
  N      -2.696245     -5.379160      5.478404
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  C      -2.407020     -7.175483      3.886787
  H      -1.251932     -6.946363      5.647638
  H      -0.873053     -5.742394      4.410963
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  H      -1.709288     -7.844955      3.350156
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  H      -1.252437     -5.631155      2.323352
  H      -2.138277     -6.527545      1.054764
  C      -1.595220     -0.692662     -3.439873
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  N      -3.223728     -1.988070     -0.169802
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  H      -1.206535      0.269480     -3.801047
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  H      -2.208591      0.350508      4.009769
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  H      -0.480032     -0.496376      5.514591
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  H      -9.819888     -1.142478      6.155659
  H     -10.672964     -1.648498      4.693523
  H      -7.698969     -0.881806      4.855142
  H      -8.572437     -1.268849      3.353999
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  H      -6.457402     -4.654872      6.250148
  H      -7.954598     -5.211422      7.004886
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  H      -9.300932     -3.771866      2.631866
  H      -9.550622     -5.501602      0.105141
  H     -10.131170     -3.836832      0.327242
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  H      -7.737348     -4.130178     -0.883170
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  H      -6.743180     -5.861342      0.471681
  H      -6.202675     -2.966277      4.208415
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  H      -1.931162     -9.927538     11.447100
  H      -0.807929    -10.091001     10.081932
  H      -3.454271     -8.502182     10.039501
  H      -1.842588     -7.786124     10.133415
  H      -1.255404     -8.812861      7.914939
  H      -2.861185     -9.545817      7.826720
  H      -4.718289     -8.115405      8.103421
  H      -4.690990     -7.223073      6.569366
  H      -4.189779     -6.016817      9.339719
  H      -5.654392     -5.815928      8.372619
  H      -4.600265     -4.472354      6.748656
  H      -3.861818     -3.915678      8.244221
  H      -2.058974     -3.054504      6.527687
  H      -1.940292     -3.969466      9.333714
  H      -1.916116     -2.333781      8.682711
  H       0.326403     -2.405176      9.552376
  H       0.438605     -4.157511      9.305730
  H       1.756059     -3.248846      7.427338
  H       0.513617     -2.019633      7.107713
  H       0.208898     -5.052644      6.818262
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  N      -4.261289     -3.016071      5.088724
  N      -4.546221     -2.000731      5.764995
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140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093616201054
  N      -3.025723     -3.561426      2.497516
  C      -2.780159     -4.467318      1.368241
  C      -2.250834     -5.794637      1.873507
  N      -3.135500     -6.313051      2.935643
  C      -4.352762     -6.965760      2.410725
  C      -5.473357     -6.741767      3.409111
  N      -5.639456     -5.298536      3.667671
  Mo     -3.848738     -4.443823      4.101246
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  C      -2.405372     -7.174242      3.888223
  H      -1.241494     -6.941756      5.643300
  H      -0.869398     -5.739422      4.403618
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  H      -2.150111     -6.531170      1.054461
  C      -1.566892     -0.680985     -3.428476
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  C      -2.661116     -1.930984     -1.517106
  N      -3.220999     -1.986844     -0.173303
  C      -4.447290     -1.221147      0.000226
  C      -5.052257     -1.525560      1.363597
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  C      -0.175681     -0.251441      4.506527
  C       0.683924     -1.403469      3.945148
  C      -0.302503     -2.328091      3.184336
  C      -2.240966     -1.743270      0.876958
  C     -10.132561      0.476289      4.681475
  C      -9.848044     -0.984732      5.025380
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  C       0.081899     -3.231794      8.866054
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  H      -4.273709     -0.121960     -0.078933
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  H      -5.358300     -2.581158      1.397717
  H      -3.754288     -0.190659      2.430742
  H      -4.473346     -1.430916      3.457394
  H      -2.115891     -2.059870      4.311564
  H      -1.125074      0.293609      2.630015
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  H       0.369388      0.701622      4.563213
  H      -0.513086     -0.495648      5.527488
  H       1.443363     -1.008015      3.254380
  H       1.227004     -1.932603      4.740607
  H      -0.290100     -3.362234      3.553860
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  H      -1.330463     -2.303499      0.619314
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  H      -9.325726      1.132313      5.041496
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  H     -11.071284      0.821067      5.137545
  H      -9.818879     -1.102265      6.119818
  H     -10.664476     -1.629368      4.660399
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  H      -7.477562     -2.533791      6.522675
  H      -6.458293     -4.617188      6.263720
  H      -7.953524     -5.169100      7.024833
  H      -7.505280     -6.537753      5.000445
  H      -8.902654     -5.505497      4.665104
  H      -7.891599     -6.421245      2.389831
  H      -9.985115     -5.416198      2.562843
  H      -9.313712     -3.787329      2.650460
  H      -9.572045     -5.541273      0.139213
  H     -10.162041     -3.878946      0.350636
  H      -7.844230     -3.027406      0.482974
  H      -7.776930     -4.164671     -0.876474
  H      -6.062412     -4.457834      1.268575
  H      -6.758493     -5.874740      0.488227
  H      -6.197966     -2.961758      4.211285
  H      -7.234782     -2.881793      2.788933
  H      -2.421078    -10.831461      9.963891
  H      -1.919542     -9.954544     11.425688
  H      -0.799205    -10.115268     10.056492
  H      -3.442153     -8.517339     10.026817
  H      -1.827525     -7.806479     10.123540
  H      -1.244779     -8.820132      7.897630
  H      -2.851211     -9.552515      7.806835
  H      -4.708708     -8.124026      8.091896
  H      -4.682092     -7.226247      6.560630
  H      -4.182313     -6.030577      9.336981
  H      -5.646674     -5.826149      8.369403
  H      -4.592336     -4.475267      6.752019
  H      -3.853990     -3.925094      8.250904
  H      -2.053923     -3.053912      6.541246
  H      -1.924108     -3.987951      9.341065
  H      -1.904602     -2.348130      8.701104
  H       0.340718     -2.422098      9.562928
  H       0.454998     -4.172561      9.303561
  H       1.763804     -3.248449      7.426374
  H       0.516793     -2.020157      7.119043
  H       0.217418     -5.052145      6.813332
  H      -0.056231     -3.848990      5.546394
  H      -1.953356     -6.004957      8.783239
  H      -0.947336     -6.541497      7.449011
  N      -4.259157     -3.016257      5.092647
  N      -4.531911     -1.997039      5.768042
  H      -4.295507     -2.124296      6.767850
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093589537442
  N      -3.033864     -3.568079      2.490729
  C      -2.791287     -4.476086      1.362570
  C      -2.260338     -5.802034      1.869435
  N      -3.141477     -6.317708      2.935718
  C      -4.360553     -6.970874      2.415914
  C      -5.477846     -6.744896      3.417236
  N      -5.642433     -5.301199      3.675229
  Mo     -3.849679     -4.446333      4.099615
  N      -2.683133     -5.374820      5.476062
  C      -1.696990     -6.288033      4.886021
  C      -2.408348     -7.176482      3.887837
  H      -1.236925     -6.939764      5.637586
  H      -0.869814     -5.740608      4.393976
  H      -3.137192     -7.788293      4.436234
  H      -1.715729     -7.847946      3.347555
  H      -6.394799     -7.203050      3.021626
  H      -5.252151     -7.293872      4.351863
  H      -4.625135     -6.494469      1.463236
  H      -4.175231     -8.045005      2.230890
  H      -2.049758     -4.077184      0.658492
  H      -3.712304     -4.625064      0.768128
  H      -1.266510     -5.639729      2.310505
  H      -2.162215     -6.540767      1.051915
  C      -1.546038     -0.673264     -3.429855
  C      -2.101953     -0.578159     -2.010272
  C      -2.648423     -1.932322     -1.527313
  N      -3.217308     -1.992422     -0.186665
  C      -4.446560     -1.229577     -0.018551
  C      -5.059049     -1.537555      1.341071
  C      -4.053527     -1.263759      2.451560
  C      -2.765640     -2.101407      2.283209
  C      -1.718245     -1.693422      3.354747
  C      -1.418906     -0.201489      3.578280
  C      -0.206194     -0.247250      4.515476
  C       0.662417     -1.396320      3.959646
  C      -0.314897     -2.322262      3.185941
  C      -2.243457     -1.750436      0.870217
  C     -10.129574      0.478183      4.681920
  C      -9.842334     -0.980485      5.036302
  C      -8.531694     -1.464785      4.419218
  N      -8.291334     -2.892295      4.591270
  C      -8.136728     -3.262472      6.002273
  C      -7.551596     -4.677083      6.135695
  C      -7.824697     -5.491944      4.879087
  C      -7.075662     -4.872076      3.672268
  C      -7.783960     -5.322439      2.352094
  C      -9.208039     -4.736329      2.142954
  C      -9.339476     -4.552821      0.626981
  C      -7.941251     -4.082156      0.214680
  C      -7.003765     -4.963752      1.054787
  C      -7.140338     -3.332562      3.798156
  C      -1.850009     -9.960793     10.324428
  C      -2.387958     -8.665381      9.720144
  C      -2.296056     -8.674125      8.183931
  N      -2.785436     -7.499132      7.475353
  C      -4.238169     -7.272064      7.572811
  C      -4.552610     -5.969830      8.300273
  C      -3.921176     -4.781304      7.563416
  C      -2.524309     -5.083482      6.939165
  C      -1.587521     -3.855133      7.136829
  C      -1.429859     -3.338870      8.606514
  C       0.084270     -3.233460      8.868220
  C       0.685374     -3.050982      7.471144
  C      -0.137703     -4.026593      6.625641
  C      -1.983843     -6.304612      7.713674
  H      -1.156670      0.293593     -3.780428
  H      -2.323936     -0.997276     -4.138644
  H      -0.724288     -1.404014     -3.486188
  H      -2.903378      0.176917     -1.974366
  H      -1.312365     -0.229330     -1.325055
  H      -3.427460     -2.271745     -2.233352
  H      -1.833204     -2.678127     -1.576861
  H      -4.274896     -0.129519     -0.094684
  H      -5.134314     -1.507053     -0.834154
  H      -5.966005     -0.930309      1.488741
  H      -5.361521     -2.594870      1.372312
  H      -3.769680     -0.198418      2.414069
  H      -4.491629     -1.439176      3.438252
  H      -2.135437     -2.063489      4.305501
  H      -1.144209      0.294216      2.631378
  H      -2.269438      0.343209      4.009937
  H       0.335276      0.707883      4.577057
  H      -0.550419     -0.492784      5.534006
  H       1.428771     -0.998016      3.277344
  H       1.198731     -1.925402      4.760018
  H      -0.300832     -3.359005      3.548916
  H      -0.025145     -2.360711      2.125499
  H      -1.332121     -2.311816      0.617732
  H      -1.935605     -0.683367      0.916958
  H      -9.318545      1.138728      5.029113
  H     -10.222886      0.611423      3.591784
  H     -11.064406      0.826401      5.144444
  H      -9.806974     -1.089235      6.132527
  H     -10.660619     -1.629925      4.680690
  H      -7.688387     -0.861581      4.832559
  H      -8.557688     -1.264846      3.333806
  H      -9.127337     -3.215300      6.479704
  H      -7.481892     -2.534578      6.531634
  H      -6.463245     -4.618088      6.271439
  H      -7.958752     -5.168674      7.030907
  H      -7.508364     -6.537870      5.007415
  H      -8.905026     -5.505513      4.671468
  H      -7.903669     -6.416643      2.398556
  H      -9.988092     -5.388241      2.560752
  H      -9.301750     -3.766089      2.650983
  H      -9.563620     -5.518274      0.141837
  H     -10.138893     -3.848567      0.350177
  H      -7.812840     -3.022500      0.493371
  H      -7.749829     -4.159972     -0.864572
  H      -6.048671     -4.473590      1.283590
  H      -6.755636     -5.883896      0.501670
  H      -6.197149     -2.965974      4.224669
  H      -7.229663     -2.881384      2.800172
  H      -2.414788    -10.832849      9.959077
  H      -1.915495     -9.956186     11.421977
  H      -0.793662    -10.114676     10.053439
  H      -3.438504     -8.520249     10.022701
  H      -1.824557     -7.807463     10.121153
  H      -1.238655     -8.819324      7.894714
  H      -2.844791     -9.553154      7.802158
  H      -4.703652     -8.126074      8.089031
  H      -4.677257     -7.228045      6.557474
  H      -4.177734     -6.033005      9.335195
  H      -5.642355     -5.828515      8.367619
  H      -4.587892     -4.475599      6.751391
  H      -3.848765     -3.926778      8.251287
  H      -2.050315     -3.052495      6.542200
  H      -1.922290     -3.991550      9.340659
  H      -1.902822     -2.350005      8.703230
  H       0.342263     -2.425119      9.567208
  H       0.457777     -4.175362      9.303706
  H       1.767252     -3.244935      7.429320
  H       0.518232     -2.017553      7.123604
  H       0.222742     -5.050125      6.813825
  H      -0.050254     -3.845817      5.547682
  H      -1.949828     -6.004917      8.781790
  H      -0.942248     -6.540840      7.448108
  N      -4.257500     -3.015736      5.087071
  N      -4.521881     -1.992377      5.759190
  H      -4.305263     -2.127128      6.760593
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093624618884
  N      -3.028675     -3.562197      2.495481
  C      -2.783841     -4.468760      1.366640
  C      -2.252750     -5.794943      1.872385
  N      -3.135608     -6.312961      2.936031
  C      -4.352822     -6.966951      2.413043
  C      -5.472433     -6.743019      3.412362
  N      -5.638923     -5.299787      3.670633
  Mo     -3.848632     -4.443614      4.101234
  N      -2.686062     -5.374758      5.479118
  C      -1.696995     -6.285413      4.890384
  C      -2.403798     -7.172600      3.888511
  H      -1.238223     -6.938038      5.642269
  H      -0.869149     -5.735905      4.401926
  H      -3.133004     -7.786850      4.433406
  H      -1.708533     -7.841704      3.348998
  H      -6.388245     -7.201724      3.014630
  H      -5.248040     -7.292196      4.347241
  H      -4.615911     -6.490127      1.460109
  H      -4.165921     -8.040664      2.227633
  H      -2.041627     -4.068566      0.663917
  H      -3.703891     -4.617695      0.770713
  H      -1.260002     -5.632515      2.315736
  H      -2.152367     -6.532180      1.053899
  C      -1.565449     -0.676057     -3.429892
  C      -2.115027     -0.577523     -2.008615
  C      -2.659104     -1.930499     -1.520568
  N      -3.221416     -1.988089     -0.177517
  C      -4.449697     -1.224632     -0.005234
  C      -5.056027     -1.530298      1.357409
  C      -4.045542     -1.257187      2.463584
  C      -2.759316     -2.095732      2.289331
  C      -1.706863     -1.690689      3.356608
  C      -1.401555     -0.199725      3.576952
  C      -0.184698     -0.248513      4.507410
  C       0.676847     -1.400729      3.948918
  C      -0.307057     -2.325044      3.183827
  C      -2.243146     -1.743960      0.874544
  C     -10.127582      0.478802      4.675890
  C      -9.843025     -0.981242      5.024931
  C      -8.530583     -1.464689      4.411326
  N      -8.289171     -2.891961      4.585065
  C      -8.131481     -3.259992      5.997071
  C      -7.545461     -4.674269      6.132309
  C      -7.820442     -5.491106      4.877000
  C      -7.073079     -4.872424      3.667716
  C      -7.782879     -5.327492      2.348706
  C      -9.211360     -4.752257      2.143620
  C      -9.350479     -4.572770      0.626508
  C      -7.957629     -4.091588      0.208098
  C      -7.010398     -4.963274      1.047819
  C      -7.139474     -3.332452      3.789858
  C      -1.857367     -9.962339     10.325000
  C      -2.395039     -8.666603      9.720834
  C      -2.302327     -8.674817      8.184934
  N      -2.790482     -7.499142      7.476459
  C      -4.242993     -7.270705      7.573241
  C      -4.557129     -5.968687      8.301284
  C      -3.924780     -4.780208      7.565638
  C      -2.527841     -5.083310      6.941953
  C      -1.589643     -3.856014      7.139723
  C      -1.430037     -3.340185      8.609523
  C       0.084772     -3.236999      8.870276
  C       0.685171     -3.055129      7.472803
  C      -0.140513     -4.028825      6.626916
  C      -1.987995     -6.305365      7.715364
  H      -1.177961      0.289862     -3.784315
  H      -2.346297     -1.001696     -4.134591
  H      -0.743838     -1.407057     -3.487744
  H      -2.916265      0.177854     -1.971225
  H      -1.322565     -0.227418     -1.327549
  H      -3.441521     -2.270817     -2.222162
  H      -1.844423     -2.676781     -1.572481
  H      -4.278208     -0.124811     -0.083866
  H      -5.141102     -1.503060     -0.817393
  H      -5.961471     -0.921757      1.508351
  H      -5.359610     -2.586996      1.391136
  H      -3.761141     -0.192023      2.424800
  H      -4.479576     -1.432305      3.451966
  H      -2.121898     -2.058456      4.309393
  H      -1.130456      0.294577      2.628277
  H      -2.247646      0.347969      4.012340
  H       0.359879      0.704764      4.564618
  H      -0.524342     -0.491844      5.527782
  H       1.439417     -1.005499      3.261371
  H       1.216432     -1.930157      4.746568
  H      -0.294412     -3.360131      3.550886
  H      -0.023350     -2.368480      2.122661
  H      -1.331876     -2.303819      0.618290
  H      -1.937449     -0.676216      0.919909
  H      -9.319254      1.136289      5.031341
  H     -10.213342      0.617401      3.586960
  H     -11.065048      0.825658      5.133214
  H      -9.812374     -1.094806      6.120025
  H     -10.660140     -1.627425      4.663332
  H      -7.688689     -0.860629      4.826201
  H      -8.554233     -1.265226      3.325739
  H      -9.121435     -3.212546      6.476455
  H      -7.475506     -2.530674      6.524090
  H      -6.456492     -4.614562      6.266560
  H      -7.951323     -5.164853      7.029285
  H      -7.503552     -6.536790      5.006752
  H      -8.901426     -5.505530      4.670779
  H      -7.895110     -6.421839      2.395365
  H      -9.985459     -5.408752      2.566003
  H      -9.308919     -3.781939      2.650411
  H      -9.569657     -5.540564      0.143477
  H     -10.156006     -3.875978      0.351003
  H      -7.836015     -3.030644      0.484293
  H      -7.770090     -4.170258     -0.872805
  H      -6.058676     -4.464477      1.273680
  H      -6.756662     -5.881267      0.494819
  H      -6.195272     -2.962902      4.212683
  H      -7.232406     -2.883833      2.790508
  H      -2.421498    -10.834357      9.958896
  H      -1.923773     -9.958252     11.422267
  H      -0.800956    -10.115942     10.055000
  H      -3.445587     -8.521586     10.022733
  H      -1.832065     -7.808772     10.122365
  H      -1.245017     -8.820712      7.896433
  H      -2.851262     -9.553401      7.802607
  H      -4.709294     -8.124751      8.088269
  H      -4.681405     -7.225386      6.557913
  H      -4.182782     -6.032702      9.336198
  H      -5.646775     -5.826694      8.368158
  H      -4.590585     -4.473366      6.753515
  H      -3.852378     -3.926086      8.253733
  H      -2.052271     -3.052737      6.545730
  H      -1.922671     -3.992519      9.343664
  H      -1.901735     -2.350640      8.707002
  H       0.344584     -2.428962      9.569386
  H       0.457362     -4.179692      9.305318
  H       1.766837     -3.251192      7.430221
  H       0.519860     -2.020991      7.126098
  H       0.218864     -5.053268      6.813371
  H      -0.054381     -3.846822      5.548967
  H      -1.953497     -6.006542      8.783530
  H      -0.946626     -6.542169      7.449263
  N      -4.258535     -3.014465      5.090728
  N      -4.530170     -1.994431      5.764699
  H      -4.307632     -2.125615      6.766999
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093621949435
  N      -3.025584     -3.563893      2.495453
  C      -2.780783     -4.469793      1.366118
  C      -2.252237     -5.797511      1.871360
  N      -3.137365     -6.315240      2.933502
  C      -4.355513     -6.966499      2.408635
  C      -5.475823     -6.742059      3.407331
  N      -5.640116     -5.298887      3.667642
  Mo     -3.848209     -4.445793      4.099940
  N      -2.687729     -5.378743      5.477372
  C      -1.699586     -6.291121      4.888289
  C      -2.407793     -7.177102      3.886153
  H      -1.241790     -6.945050      5.639987
  H      -0.870553     -5.742569      4.399905
  H      -3.138914     -7.790097      4.430737
  H      -1.713362     -7.847914      3.346790
  H      -6.392445     -7.198372      3.007903
  H      -5.253360     -7.293448      4.341766
  H      -4.617033     -6.487803      1.455922
  H      -4.170307     -8.040473      2.222087
  H      -2.037034     -4.069811      0.664549
  H      -3.700652     -4.616680      0.768835
  H      -1.259537     -5.637022      2.316125
  H      -2.152038     -6.534202      1.052420
  C      -1.557288     -0.677907     -3.427187
  C      -2.109751     -0.577973     -2.006938
  C      -2.655461     -1.929999     -1.519189
  N      -3.217649     -1.987412     -0.176288
  C      -4.444000     -1.221972     -0.004117
  C      -5.051286     -1.527695      1.358046
  C      -4.041288     -1.258289      2.465211
  C      -2.755775     -2.097517      2.290497
  C      -1.703479     -1.693211      3.358372
  C      -1.399258     -0.202026      3.579961
  C      -0.182241     -0.250406      4.510286
  C       0.680143     -1.402092      3.951594
  C      -0.303031     -2.326524      3.185761
  C      -2.239234     -1.745283      0.875885
  C     -10.132082      0.477167      4.685364
  C      -9.847434     -0.983612      5.028806
  C      -8.534593     -1.465005      4.413969
  N      -8.291907     -2.892009      4.585789
  C      -8.134477     -3.261375      5.997332
  C      -7.546622     -4.674772      6.131243
  C      -7.820778     -5.490618      4.875485
  C      -7.074338     -4.870466      3.666649
  C      -7.785691     -5.324662      2.348175
  C      -9.214565     -4.749851      2.144919
  C      -9.356356     -4.572472      0.627686
  C      -7.964361     -4.090704      0.206610
  C      -7.015010     -4.959900      1.046547
  C      -7.141539     -3.330915      3.790409
  C      -1.851562     -9.958364     10.330177
  C      -2.389969     -8.663803      9.724288
  C      -2.298513     -8.674277      8.188396
  N      -2.787889     -7.500270      7.478096
  C      -4.240312     -7.273256      7.574268
  C      -4.556270     -5.970858      8.299730
  C      -3.925003     -4.782754      7.562800
  C      -2.528352     -5.085667      6.939473
  C      -1.592102     -3.856828      7.133561
  C      -1.435317     -3.334983      8.601082
  C       0.077857     -3.225327      8.862181
  C       0.679069     -3.049393      7.464478
  C      -0.142624     -4.029321      6.623520
  C      -1.986940     -6.305586      7.714832
  H      -1.169769      0.287753     -3.781687
  H      -2.336688     -1.004865     -4.133521
  H      -0.734713     -1.408478     -3.482506
  H      -2.910823      0.177782     -1.971838
  H      -1.318460     -0.227909     -1.324113
  H      -3.438185     -2.268655     -2.220801
  H      -1.842195     -2.677274     -1.571262
  H      -4.270278     -0.122869     -0.081857
  H      -5.135366     -1.498080     -0.816864
  H      -5.954812     -0.917378      1.509093
  H      -5.357574     -2.583070      1.390745
  H      -3.755686     -0.193599      2.428559
  H      -4.476409     -1.434638      3.452983
  H      -2.118651     -2.061862      4.310887
  H      -1.128579      0.293356      2.631610
  H      -2.245926      0.344664      4.015841
  H       0.361770      0.703334      4.567681
  H      -0.521753     -0.494246      5.530617
  H       1.442987     -1.006227      3.264734
  H       1.219502     -1.931837      4.749242
  H      -0.289469     -3.361738      3.552263
  H      -0.019210     -2.369158      2.124839
  H      -1.328724     -2.305927      0.619296
  H      -1.932376     -0.678040      0.921920
  H      -9.324430      1.132695      5.044177
  H     -10.216518      0.620008      3.597419
  H     -11.070230      0.822293      5.142749
  H      -9.817176     -1.101284      6.123102
  H     -10.664408     -1.627792      4.664621
  H      -7.692879     -0.861099      4.829281
  H      -8.559005     -1.264167      3.328703
  H      -9.124858     -3.215624      6.476269
  H      -7.479582     -2.532177      6.525484
  H      -6.457647     -4.613965      6.265259
  H      -7.951697     -5.166446      7.027790
  H      -7.502484     -6.535865      5.004331
  H      -8.901899     -5.506080      4.669504
  H      -7.897793     -6.418785      2.394260
  H      -9.988018     -5.405694      2.569591
  H      -9.311060     -3.778905      2.650629
  H      -9.575705     -5.541004      0.146073
  H     -10.162887     -3.876822      0.352522
  H      -7.843132     -3.029253      0.481050
  H      -7.778384     -4.171049     -0.874649
  H      -6.064038     -4.459236      1.271569
  H      -6.759922     -5.877560      0.494085
  H      -6.197734     -2.961393      4.213635
  H      -7.234634     -2.881363      2.791619
  H      -2.416041    -10.830878      9.966392
  H      -1.916613     -9.952485     11.427528
  H      -0.795554    -10.112395     10.059102
  H      -3.440156     -8.518517     10.026872
  H      -1.826875     -7.805419     10.123831
  H      -1.241489     -8.819886      7.899334
  H      -2.846966     -9.553679      7.808152
  H      -4.705562     -8.126925      8.090698
  H      -4.678483     -7.230019      6.558883
  H      -4.182654     -6.033088      9.334905
  H      -5.645714     -5.830068      8.365567
  H      -4.590873     -4.476673      6.750230
  H      -3.852895     -3.928165      8.249887
  H      -2.054629     -3.056817      6.535735
  H      -1.925813     -3.985581      9.337622
  H      -1.910160     -2.347587      8.694119
  H       0.334015     -2.413172      9.556447
  H       0.452625     -4.163392      9.302977
  H       1.760632     -3.242347      7.423892
  H       0.511382     -2.018317      7.111950
  H       0.218440     -5.051133      6.816512
  H      -0.055417     -3.853452      5.544753
  H      -1.952688     -6.005268      8.782392
  H      -0.945646     -6.541464      7.449067
  N      -4.257536     -3.018049      5.091418
  N      -4.525370     -1.996031      5.765050
  H      -4.310306     -2.130780      6.768352
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093632596806
  N      -3.026040     -3.562167      2.496147
  C      -2.780980     -4.468351      1.367121
  C      -2.251337     -5.795343      1.872721
  N      -3.135788     -6.313262      2.935230
  C      -4.353233     -6.965825      2.410816
  C      -5.473577     -6.741731      3.409399
  N      -5.638867     -5.298592      3.668960
  Mo     -3.847995     -4.443987      4.101096
  N      -2.687628     -5.376280      5.479293
  C      -1.698629     -6.287562      4.890500
  C      -2.405543     -7.174087      3.888118
  H      -1.240429     -6.940890      5.642387
  H      -0.870160     -5.738214      4.402476
  H      -3.135945     -7.787851      4.432419
  H      -1.710349     -7.843960      3.348994
  H      -6.389676     -7.198947      3.010212
  H      -5.250696     -7.292347      4.344016
  H      -4.615159     -6.487987      1.457909
  H      -4.167179     -8.039670      2.224858
  H      -2.037817     -4.068171      0.665161
  H      -3.700792     -4.616249      0.770226
  H      -1.258779     -5.633914      2.317182
  H      -2.150729     -6.532268      1.054023
  C      -1.563909     -0.677051     -3.428637
  C      -2.114490     -0.577615     -2.007846
  C      -2.658281     -1.930294     -1.519299
  N      -3.219772     -1.987700     -0.176130
  C      -4.447285     -1.223658     -0.003635
  C      -5.053264     -1.529134      1.359093
  C      -4.042573     -1.257054      2.465146
  C      -2.756689     -2.095772      2.290437
  C      -1.703898     -1.690869      3.357461
  C      -1.398600     -0.199808      3.577350
  C      -0.181673     -0.248270      4.507672
  C       0.679645     -1.401339      3.950402
  C      -0.304052     -2.325097      3.184813
  C      -2.241038     -1.744053      0.875437
  C     -10.131858      0.477052      4.678126
  C      -9.845465     -0.982584      5.026895
  C      -8.533119     -1.464807      4.411783
  N      -8.290392     -2.891723      4.585172
  C      -8.132548     -3.259997      5.996974
  C      -7.544834     -4.673422      6.131887
  C      -7.819296     -5.490318      4.876874
  C      -7.073140     -4.870945      3.667494
  C      -7.784000     -5.326019      2.349160
  C      -9.212319     -4.750557      2.144334
  C      -9.353083     -4.575580      0.626869
  C      -7.960875     -4.094640      0.205948
  C      -7.012152     -4.962855      1.047702
  C      -7.140441     -3.331280      3.789756
  C      -1.856290     -9.963013     10.324896
  C      -2.392561     -8.666254      9.721439
  C      -2.303014     -8.675322      8.185224
  N      -2.791311     -7.499549      7.476940
  C      -4.243702     -7.270710      7.574109
  C      -4.557587     -5.968466      8.301565
  C      -3.924954     -4.780356      7.565627
  C      -2.528487     -5.084240      6.941736
  C      -1.590359     -3.856737      7.137594
  C      -1.431138     -3.338275      8.606347
  C       0.083181     -3.231916      8.866260
  C       0.683168     -3.053202      7.468264
  C      -0.141348     -4.029942      6.625345
  C      -1.988482     -6.306028      7.715264
  H      -1.177493      0.288976     -3.783630
  H      -2.343993     -1.004384     -4.133732
  H      -0.741088     -1.407174     -3.485130
  H      -2.916144      0.177509     -1.971674
  H      -1.322618     -0.226802     -1.326311
  H      -3.441034     -2.270338     -2.220337
  H      -1.843955     -2.676707     -1.571479
  H      -4.275234     -0.124139     -0.082279
  H      -5.138899     -1.501407     -0.815681
  H      -5.957965     -0.920047      1.510321
  H      -5.357686     -2.585338      1.392866
  H      -3.757931     -0.192029      2.426693
  H      -4.476674     -1.432333      3.453456
  H      -2.118764     -2.058294      4.310530
  H      -1.127682      0.294295      2.628471
  H      -2.244687      0.347991      4.012635
  H       0.363141      0.704928      4.563877
  H      -0.521388     -0.490571      5.528262
  H       1.443342     -1.006925      3.263798
  H       1.217755     -1.931205      4.748788
  H      -0.291024     -3.360261      3.551353
  H      -0.020528     -2.367871      2.123823
  H      -1.330148     -2.304195      0.618778
  H      -1.935079     -0.676475      0.920750
  H      -9.323422      1.135081      5.032380
  H     -10.219342      0.615590      3.589277
  H     -11.069123      0.823100      5.136684
  H      -9.813261     -1.096262      6.122000
  H     -10.662610     -1.629365      4.666300
  H      -7.691091     -0.860278      4.825815
  H      -8.558159     -1.265173      3.326213
  H      -9.122737     -3.213836      6.476118
  H      -7.477491     -2.530336      6.524406
  H      -6.455887     -4.612738      6.265652
  H      -7.949789     -5.164302      7.028899
  H      -7.500749     -6.535432      5.006480
  H      -8.900390     -5.506127      4.671243
  H      -7.896856     -6.420165      2.396255
  H      -9.986309     -5.405160      2.569750
  H      -9.308519     -3.778642      2.648208
  H      -9.572075     -5.544880      0.146784
  H     -10.159372     -3.880222      0.350030
  H      -7.839863     -3.032790      0.478878
  H      -7.774198     -4.176520     -0.874935
  H      -6.061546     -4.461721      1.272912
  H      -6.756275     -5.881317      0.496731
  H      -6.196443     -2.961018      4.212062
  H      -7.234244     -2.882748      2.790546
  H      -2.423794    -10.833942      9.960846
  H      -1.919508     -9.957977     11.422532
  H      -0.800791    -10.119563     10.051853
  H      -3.442321     -8.518752     10.025582
  H      -1.826736     -7.809470     10.121578
  H      -1.246330     -8.822560      7.894677
  H      -2.853634     -9.553529      7.804427
  H      -4.709978     -8.124434      8.089653
  H      -4.682420     -7.225719      6.558883
  H      -4.183243     -6.032178      9.336511
  H      -5.647123     -5.826304      8.368401
  H      -4.590474     -4.472986      6.753357
  H      -3.851952     -3.926249      8.253538
  H      -2.052886     -3.054623      6.542262
  H      -1.922178     -3.990073      9.341806
  H      -1.904462     -2.349777      8.702247
  H       0.341706     -2.421668      9.562709
  H       0.457118     -4.172332      9.304040
  H       1.764808     -3.247919      7.425963
  H       0.516614     -2.020490      7.118819
  H       0.218717     -5.053233      6.814934
  H      -0.055292     -3.851124      5.546914
  H      -1.953523     -6.007064      8.783316
  H      -0.947355     -6.543045      7.448782
  N      -4.258290     -3.015690      5.091715
  N      -4.526843     -1.993865      5.764680
  H      -4.317587     -2.129705      6.769201
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093635652914
  N      -3.028951     -3.562234      2.494037
  C      -2.784431     -4.468873      1.365255
  C      -2.252720     -5.794720      1.870912
  N      -3.135174     -6.312791      2.934749
  C      -4.352321     -6.966912      2.412086
  C      -5.471833     -6.743358      3.411559
  N      -5.637773     -5.300323      3.671273
  Mo     -3.847752     -4.443878      4.100613
  N      -2.686340     -5.375087      5.479049
  C      -1.696546     -6.284573      4.889363
  C      -2.402826     -7.171980      3.887243
  H      -1.236768     -6.937028      5.640673
  H      -0.869606     -5.733869      4.400868
  H      -3.131532     -7.786877      4.431936
  H      -1.707136     -7.840437      3.347594
  H      -6.387662     -7.201232      3.013128
  H      -5.247853     -7.293642      4.345806
  H      -4.615660     -6.490038      1.459321
  H      -4.165463     -8.040573      2.226465
  H      -2.042817     -4.068561      0.662073
  H      -3.704652     -4.618345      0.769797
  H      -1.259979     -5.631908      2.314004
  H      -2.152262     -6.532073      1.052519
  C      -1.565520     -0.670896     -3.430173
  C      -2.114788     -0.574573     -2.008595
  C      -2.657797     -1.928483     -1.521879
  N      -3.220626     -1.987521     -0.178912
  C      -4.449648     -1.225176     -0.006475
  C      -5.055942     -1.531487      1.356145
  C      -4.045608     -1.257663      2.462463
  C      -2.759219     -2.095913      2.288361
  C      -1.706875     -1.691173      3.356048
  C      -1.401040     -0.200316      3.576821
  C      -0.185553     -0.249500      4.509059
  C       0.675798     -1.403260      3.952919
  C      -0.307060     -2.325064      3.183080
  C      -2.242720     -1.743550      0.873671
  C     -10.120739      0.482784      4.673888
  C      -9.838162     -0.977317      5.023091
  C      -8.525964     -1.462607      4.410353
  N      -8.285539     -2.889689      4.586123
  C      -8.127647     -3.255757      5.998643
  C      -7.540807     -4.669350      6.135890
  C      -7.817146     -5.489253      4.882778
  C      -7.071968     -4.872509      3.670939
  C      -7.784361     -5.328547      2.353496
  C      -9.212160     -4.752019      2.148341
  C      -9.353699     -4.581407      0.630617
  C      -7.961545     -4.101705      0.207801
  C      -7.012352     -4.967768      1.051197
  C      -7.136882     -3.332393      3.790497
  C      -1.859039     -9.964710     10.323255
  C      -2.398046     -8.669732      9.718922
  C      -2.301827     -8.676294      8.183521
  N      -2.789499     -7.500582      7.475003
  C      -4.242147     -7.273127      7.569322
  C      -4.558518     -5.972104      8.298007
  C      -3.925384     -4.782203      7.565400
  C      -2.528285     -5.084445      6.942118
  C      -1.591553     -3.856269      7.140079
  C      -1.433585     -3.339872      8.609784
  C       0.080822     -3.231999      8.870523
  C       0.680975     -3.050361      7.472880
  C      -0.142063     -4.027191      6.628194
  C      -1.988162     -6.306368      7.715457
  H      -1.178732      0.295719     -3.783502
  H      -2.346266     -0.996045     -4.135058
  H      -0.743602     -1.401220     -3.489224
  H      -2.916488      0.180123     -1.970048
  H      -1.322432     -0.224682     -1.327375
  H      -3.439729     -2.269044     -2.224135
  H      -1.842271     -2.673921     -1.574138
  H      -4.279172     -0.125152     -0.084770
  H      -5.140695     -1.503927     -0.818948
  H      -5.961939     -0.923714      1.507260
  H      -5.358795     -2.588448      1.389709
  H      -3.761716     -0.192408      2.423402
  H      -4.479916     -1.432526      3.450813
  H      -2.122053     -2.058847      4.308952
  H      -1.128443      0.293617      2.628314
  H      -2.247400      0.347820      4.011173
  H       0.360024      0.703299      4.566146
  H      -0.527146     -0.491379      5.529226
  H       1.442652     -1.009343      3.269169
  H       1.210202     -1.934659      4.752634
  H      -0.294779     -3.361560      3.546408
  H      -0.022161     -2.364540      2.121791
  H      -1.331147     -2.302965      0.617386
  H      -1.937417     -0.675715      0.919708
  H      -9.312250      1.138961      5.030106
  H     -10.204952      0.621416      3.585268
  H     -11.058304      0.830918      5.129869
  H      -9.808294     -1.090885      6.117927
  H     -10.655757     -1.622196      4.661146
  H      -7.683666     -0.858619      4.824474
  H      -8.549202     -1.264594      3.324527
  H      -9.117680     -3.208214      6.478125
  H      -7.471927     -2.525361      6.524856
  H      -6.451554     -4.608933      6.268241
  H      -7.945044     -5.157946      7.034827
  H      -7.498463     -6.534115      5.014463
  H      -8.898593     -5.505643      4.678655
  H      -7.898653     -6.422652      2.401852
  H      -9.986581     -5.404317      2.576419
  H      -9.306872     -3.778426      2.649163
  H      -9.572867     -5.552092      0.153417
  H     -10.160128     -3.886792      0.352216
  H      -7.840396     -3.039193      0.478043
  H      -7.775350     -4.186323     -0.872819
  H      -6.061996     -4.465362      1.275508
  H      -6.755557     -5.887397      0.502210
  H      -6.191812     -2.962333      4.211192
  H      -7.231013     -2.885646      2.790332
  H      -2.419971    -10.837616      9.955192
  H      -1.928175     -9.961921     11.420101
  H      -0.801955    -10.115447     10.055820
  H      -3.449300     -8.527356     10.018545
  H      -1.838039     -7.811101     10.122231
  H      -1.243920     -8.820690      7.897368
  H      -2.848725     -9.555113      7.799264
  H      -4.708779     -8.127985      8.082650
  H      -4.678668     -7.227007      6.553362
  H      -4.186074     -6.037048      9.333454
  H      -5.648280     -5.831019      8.363056
  H      -4.589849     -4.473105      6.753043
  H      -3.853207     -3.929556      8.255330
  H      -2.054877     -3.053664      6.545795
  H      -1.924016     -3.993785      9.343982
  H      -1.908516     -2.351965      8.707034
  H       0.338213     -2.422240      9.568412
  H       0.455986     -4.172932      9.307065
  H       1.763097     -3.243581      7.430638
  H       0.512932     -2.017099      7.124896
  H       0.219331     -5.050572      6.816643
  H      -0.055864     -3.846790      5.549932
  H      -1.955212     -6.008234      8.783789
  H      -0.946299     -6.542034      7.450380
  N      -4.257760     -3.014431      5.089911
  N      -4.526534     -1.992640      5.762202
  H      -4.332173     -2.132517      6.769199
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093644876909
  N      -3.026520     -3.561258      2.494802
  C      -2.781464     -4.467881      1.366200
  C      -2.250439     -5.793907      1.872184
  N      -3.134096     -6.311849      2.935126
  C      -4.351085     -6.965273      2.411331
  C      -5.471265     -6.741765      3.410077
  N      -5.636676     -5.298823      3.670716
  Mo     -3.846563     -4.442956      4.101084
  N      -2.687178     -5.374885      5.480291
  C      -1.697093     -6.284500      4.890804
  C      -2.402924     -7.171601      3.888142
  H      -1.237747     -6.937274      5.642264
  H      -0.869782     -5.733679      4.402891
  H      -3.132441     -7.786314      4.432216
  H      -1.706991     -7.840412      3.348994
  H      -6.387056     -7.198792      3.010471
  H      -5.248395     -7.292968      4.344144
  H      -4.613536     -6.487837      1.458538
  H      -4.164585     -8.038981      2.225431
  H      -2.039239     -4.067598      0.663531
  H      -3.701344     -4.617112      0.770019
  H      -1.258033     -5.631356      2.316234
  H      -2.149404     -6.531223      1.053859
  C      -1.565108     -0.673054     -3.430268
  C      -2.115559     -0.575414     -2.009146
  C      -2.658572     -1.928808     -1.521630
  N      -3.220509     -1.987341     -0.178418
  C      -4.449035     -1.224622     -0.005803
  C      -5.054780     -1.530537      1.357078
  C      -4.044105     -1.256760      2.463059
  C      -2.757609     -2.094833      2.288675
  C      -1.704810     -1.688879      3.355538
  C      -1.399112     -0.197647      3.574018
  C      -0.183142     -0.245248      4.505798
  C       0.677881     -1.400640      3.952254
  C      -0.304900     -2.322743      3.183181
  C      -2.242018     -1.743150      0.873479
  C     -10.126659      0.479708      4.673029
  C      -9.840912     -0.979386      5.024795
  C      -8.528838     -1.463368      4.410660
  N      -8.286653     -2.890083      4.586595
  C      -8.128732     -3.256154      5.998969
  C      -7.539947     -4.668874      6.136213
  C      -7.815223     -5.489041      4.883354
  C      -7.071140     -4.871381      3.671584
  C      -7.784184     -5.327244      2.354608
  C      -9.211542     -4.750023      2.149246
  C      -9.354202     -4.584366      0.631193
  C      -7.962587     -4.105094      0.206245
  C      -7.012208     -4.967595      1.052068
  C      -7.137441     -3.331542      3.791226
  C      -1.862227     -9.967645     10.320870
  C      -2.399180     -8.670990      9.718018
  C      -2.305555     -8.677359      8.182285
  N      -2.792321     -7.500575      7.474819
  C      -4.244793     -7.271457      7.569763
  C      -4.559624     -5.970355      8.299153
  C      -3.925154     -4.780852      7.567063
  C      -2.528593     -5.084573      6.943309
  C      -1.590225     -3.857536      7.140780
  C      -1.430771     -3.341035      8.610353
  C       0.084009     -3.232772      8.869540
  C       0.683070     -3.052908      7.471189
  C      -0.141202     -4.030257      6.628146
  C      -1.989480     -6.307425      7.715774
  H      -1.178891      0.293386     -3.784292
  H      -2.345141     -0.999619     -4.135617
  H      -0.742363     -1.402827     -3.487790
  H      -2.917581      0.179140     -1.972056
  H      -1.323788     -0.224747     -1.327414
  H      -3.440966     -2.269076     -2.223220
  H      -1.843576     -2.674531     -1.574119
  H      -4.278258     -0.124814     -0.084401
  H      -5.140373     -1.503158     -0.818012
  H      -5.960483     -0.922598      1.508398
  H      -5.357844     -2.587285      1.391071
  H      -3.760377     -0.191485      2.423919
  H      -4.478254     -1.431550      3.451488
  H      -2.119602     -2.055079      4.309062
  H      -1.127114      0.294873      2.624746
  H      -2.245400      0.351096      4.007760
  H       0.362642      0.707506      4.560458
  H      -0.524351     -0.484612      5.526502
  H       1.445689     -1.008588      3.268980
  H       1.210981     -1.931467      4.753215
  H      -0.292013     -3.358830      3.546966
  H      -0.020486     -2.362696      2.122209
  H      -1.330714     -2.302810      0.616893
  H      -1.936628     -0.675392      0.918915
  H      -9.317795      1.138091      5.025598
  H     -10.214352      0.615965      3.583940
  H     -11.063600      0.827230      5.130978
  H      -9.808684     -1.090985      6.120078
  H     -10.658270     -1.626579      4.665516
  H      -7.686584     -0.858361      4.823616
  H      -8.553624     -1.265552      3.324752
  H      -9.119004     -3.210064      6.477988
  H      -7.474278     -2.525059      6.525599
  H      -6.450841     -4.607226      6.268433
  H      -7.943408     -5.157858      7.035086
  H      -7.494709     -6.533324      5.015051
  H      -8.896642     -5.507098      4.679500
  H      -7.899450     -6.421164      2.403292
  H      -9.986156     -5.399999      2.580379
  H      -9.304766     -3.774588      2.646706
  H      -9.572965     -5.556684      0.157247
  H     -10.161266     -3.891214      0.350989
  H      -7.842202     -3.041666      0.473031
  H      -7.776867     -4.193094     -0.874159
  H      -6.063186     -4.462708      1.276053
  H      -6.752810     -5.887726      0.505383
  H      -6.192842     -2.960470      4.211731
  H      -7.232242     -2.884887      2.791182
  H      -2.426570    -10.839060      9.953809
  H      -1.928788     -9.964726     11.418056
  H      -0.805915    -10.121390     10.050881
  H      -3.449768     -8.525984     10.019573
  H      -1.836179     -7.813835     10.120838
  H      -1.248202     -8.823679      7.894343
  H      -2.854720     -9.555154      7.798570
  H      -4.712237     -8.126006      8.082864
  H      -4.681687     -7.224425      6.553904
  H      -4.186976     -6.036075      9.334559
  H      -5.649306     -5.828132      8.364520
  H      -4.589129     -4.470391      6.754774
  H      -3.851754     -3.928656      8.257426
  H      -2.052947     -3.054385      6.546788
  H      -1.920152     -3.995179      9.345021
  H      -1.906017     -2.353295      8.708121
  H       0.342034     -2.422061      9.566168
  H       0.459600     -4.173116      9.306958
  H       1.765141     -3.246590      7.428210
  H       0.515128     -2.019927      7.122346
  H       0.219571     -5.053719      6.817578
  H      -0.055631     -3.851222      5.549610
  H      -1.955816     -6.009948      8.784294
  H      -0.947938     -6.544088      7.450130
  N      -4.257097     -3.013810      5.090677
  N      -4.523429     -1.990667      5.762119
  H      -4.345139     -2.135585      6.771402
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093654067724
  N      -3.023345     -3.559867      2.495082
  C      -2.776965     -4.466146      1.366623
  C      -2.247262     -5.792709      1.873074
  N      -3.133244     -6.310852      2.934153
  C      -4.349967     -6.962735      2.407881
  C      -5.471493     -6.739902      3.405331
  N      -5.635581     -5.297293      3.668890
  Mo     -3.845307     -4.442388      4.100705
  N      -2.689808     -5.375637      5.481261
  C      -1.699255     -6.285574      4.891929
  C      -2.404312     -7.171850      3.888082
  H      -1.240764     -6.939175      5.643478
  H      -0.871219     -5.734544      4.405199
  H      -3.135327     -7.786268      4.430905
  H      -1.707963     -7.841256      3.349793
  H      -6.387356     -7.194755      3.002987
  H      -5.250944     -7.293705      4.338684
  H      -4.610747     -6.483718      1.455242
  H      -4.164146     -8.036424      2.220895
  H      -2.033385     -4.065687      0.665176
  H      -3.696094     -4.614761      0.768779
  H      -1.255522     -5.630732      2.319119
  H      -2.145004     -6.529750      1.054700
  C      -1.572281     -0.670335     -3.430733
  C      -2.119562     -0.573205     -2.008859
  C      -2.659153     -1.927528     -1.519850
  N      -3.219091     -1.986129     -0.175992
  C      -4.447449     -1.223465     -0.002141
  C      -5.051342     -1.528751      1.361564
  C      -4.039183     -1.255057      2.466096
  C      -2.753579     -2.093703      2.290127
  C      -1.699502     -1.689515      3.356179
  C      -1.390096     -0.198854      3.573087
  C      -0.174352     -0.248620      4.504741
  C       0.683040     -1.408360      3.954508
  C      -0.301267     -2.326113      3.182963
  C      -2.239395     -1.741597      0.874575
  C     -10.129159      0.478282      4.674903
  C      -9.841202     -0.980056      5.027918
  C      -8.529721     -1.463314      4.411521
  N      -8.286299     -2.889639      4.587334
  C      -8.127886     -3.255706      5.999446
  C      -7.537676     -4.667637      6.136356
  C      -7.812643     -5.488134      4.884024
  C      -7.070183     -4.869847      3.671955
  C      -7.784384     -5.325654      2.355800
  C      -9.210763     -4.747183      2.149134
  C      -9.355464     -4.593911      0.630151
  C      -7.964867     -4.115814      0.200232
  C      -7.011929     -4.969251      1.052648
  C      -7.137141     -3.330358      3.791414
  C      -1.863925     -9.969916     10.318922
  C      -2.397177     -8.670751      9.717827
  C      -2.308934     -8.678362      8.181420
  N      -2.795283     -7.500908      7.474789
  C      -4.247690     -7.270857      7.570184
  C      -4.561752     -5.969807      8.300035
  C      -3.926378     -4.780463      7.568269
  C      -2.530392     -5.085208      6.944090
  C      -1.592049     -3.857931      7.139871
  C      -1.433462     -3.338694      8.608400
  C       0.080936     -3.223456      8.865814
  C       0.678920     -3.047674      7.466494
  C      -0.142995     -4.030461      6.627969
  C      -1.991599     -6.308329      7.716124
  H      -1.189632      0.297166     -3.786183
  H      -2.353084     -0.999394     -4.133825
  H      -0.747641     -1.398126     -3.489640
  H      -2.922681      0.180186     -1.970372
  H      -1.326905     -0.221146     -1.329284
  H      -3.442057     -2.269710     -2.219982
  H      -1.842679     -2.671953     -1.572932
  H      -4.276982     -0.123642     -0.081509
  H      -5.139751     -1.502323     -0.813294
  H      -5.956557     -0.920527      1.513897
  H      -5.354660     -2.585380      1.396484
  H      -3.755096     -0.189909      2.426215
  H      -4.472244     -1.429286      3.454954
  H      -2.114460     -2.054163      4.310578
  H      -1.117043      0.292099      2.623060
  H      -2.234803      0.352387      4.006492
  H       0.374598      0.702338      4.556665
  H      -0.516436     -0.484145      5.526184
  H       1.455482     -1.020480      3.273958
  H       1.210099     -1.941782      4.757823
  H      -0.290205     -3.363338      3.544033
  H      -0.017080     -2.363337      2.121710
  H      -1.328149     -2.300839      0.616937
  H      -1.934620     -0.673696      0.919952
  H      -9.319422      1.137777      5.024109
  H     -10.220338      0.612996      3.585639
  H     -11.065208      0.825644      5.135182
  H      -9.806365     -1.090519      6.123451
  H     -10.658928     -1.628488      4.671133
  H      -7.686932     -0.857771      4.822844
  H      -8.556539     -1.265636      3.325558
  H      -9.118196     -3.210635      6.478613
  H      -7.474103     -2.524228      6.526271
  H      -6.448625     -4.605428      6.267813
  H      -7.940180     -5.156537      7.035406
  H      -7.490018     -6.531659      5.015661
  H      -8.894175     -5.507951      4.681251
  H      -7.901858     -6.419284      2.405568
  H      -9.985861     -5.391729      2.587426
  H      -9.301065     -3.767235      2.638166
  H      -9.573144     -5.570414      0.164284
  H     -10.163939     -3.904289      0.345147
  H      -7.846371     -3.049889      0.458130
  H      -7.779800     -4.212587     -0.879589
  H      -6.066148     -4.458147      1.275791
  H      -6.745994     -5.890969      0.511992
  H      -6.192550     -2.958354      4.210752
  H      -7.233267     -2.884100      2.791433
  H      -2.435342    -10.838889      9.955239
  H      -1.924711     -9.965412     11.416868
  H      -0.809226    -10.129884     10.043285
  H      -3.446458     -8.520499     10.023383
  H      -1.828239     -7.815942     10.118641
  H      -1.252557     -8.827532      7.889843
  H      -2.861694     -9.555194      7.799940
  H      -4.715675     -8.125330      8.083091
  H      -4.684825     -7.223105      6.554318
  H      -4.188924     -6.035826      9.335457
  H      -5.651404     -5.827177      8.365695
  H      -4.589584     -4.468815      6.755649
  H      -3.851925     -3.928570      8.258984
  H      -2.054686     -3.055849      6.544710
  H      -1.919015     -3.994092      9.344521
  H      -1.913170     -2.353251      8.705147
  H       0.336187     -2.408693      9.558267
  H       0.460162     -4.160012      9.307429
  H       1.761364     -3.238283      7.423684
  H       0.507920     -2.016804      7.113568
  H       0.219652     -5.052167      6.822043
  H      -0.057735     -3.855981      5.548729
  H      -1.957726     -6.011310      8.784793
  H      -0.950196     -6.545314      7.450180
  N      -4.257103     -3.014265      5.091539
  N      -4.518689     -1.989120      5.761674
  H      -4.378363     -2.145636      6.775267
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093665067674
  N      -3.019161     -3.557547      2.494224
  C      -2.772284     -4.464223      1.366314
  C      -2.242734     -5.790415      1.873528
  N      -3.129899     -6.308289      2.933620
  C      -4.346194     -6.959354      2.406005
  C      -5.468708     -6.736917      3.402343
  N      -5.631605     -5.294653      3.669073
  Mo     -3.841205     -4.440073      4.100353
  N      -2.689781     -5.374350      5.482681
  C      -1.698060     -6.283374      4.893217
  C      -2.401812     -7.169417      3.888132
  H      -1.239652     -6.937228      5.644592
  H      -0.870151     -5.731186      4.407652
  H      -3.133193     -7.784401      4.429825
  H      -1.704630     -7.838328      3.350272
  H      -6.384403     -7.189636      2.997489
  H      -5.250289     -7.293198      4.334686
  H      -4.605780     -6.479493      1.453545
  H      -4.160871     -8.033042      2.218404
  H      -2.028385     -4.064041      0.665148
  H      -3.691040     -4.613185      0.768022
  H      -1.251565     -5.628094      2.320665
  H      -2.139442     -6.527768      1.055520
  C      -1.572290     -0.676186     -3.434019
  C      -2.121920     -0.575967     -2.012733
  C      -2.662389     -1.928693     -1.521865
  N      -3.220002     -1.985965     -0.177055
  C      -4.447199     -1.222228     -0.002201
  C      -5.049400     -1.526264      1.362504
  C      -4.035701     -1.252679      2.465769
  C      -2.750165     -2.091397      2.288532
  C      -1.694697     -1.685201      3.352995
  C      -1.383527     -0.194109      3.564911
  C      -0.167929     -0.241383      4.497482
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  C      -0.296803     -2.322732      3.181025
  C      -2.238500     -1.740620      0.871633
  C     -10.132944      0.475541      4.678730
  C      -9.842554     -0.982205      5.032376
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  N      -8.284983     -2.889541      4.591519
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  C      -7.532755     -4.665563      6.140963
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  C      -7.066860     -4.867918      3.676356
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  C      -9.208722     -4.741972      2.154175
  C      -9.356960     -4.603365      0.634660
  C      -7.967825     -4.126680      0.198430
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  C      -7.135119     -3.328744      3.795809
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  C      -2.406579     -8.676997      9.713996
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  N      -2.797813     -7.502336      7.472229
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  C       0.079581     -3.217429      8.866968
  C       0.675872     -3.044511      7.466523
  C      -0.143848     -4.032179      6.631519
  C      -1.994061     -6.310602      7.717012
  H      -1.189919      0.290440     -3.790950
  H      -2.351937     -1.007396     -4.138168
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  H      -1.330188     -0.222675     -1.332005
  H      -3.446773     -2.269645     -2.220352
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  H       0.383308      0.708598      4.544149
  H      -0.511103     -0.469533      5.519970
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  H      -0.286222     -3.360139      3.540162
  H      -0.012275     -2.358380      2.120221
  H      -1.327758     -2.300000      0.612858
  H      -1.933864     -0.672792      0.915604
  H      -9.323645      1.136256      5.026587
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  H      -9.806574     -1.092301      6.127945
  H     -10.659664     -1.631977      4.676533
  H      -7.688523     -0.856706      4.825688
  H      -8.558774     -1.266310      3.329250
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  H      -7.933278     -5.154677      7.040787
  H      -7.479875     -6.529843      5.021725
  H      -8.888196     -5.511312      4.688066
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  H      -7.784267     -4.233032     -0.880438
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  H      -1.937959     -9.974821     11.411695
  H      -0.818648    -10.135208     10.041388
  H      -3.456586     -8.528265     10.016790
  H      -1.839718     -7.822651     10.117962
  H      -1.256909     -8.830142      7.889399
  H      -2.865496     -9.557161      7.793209
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  H      -4.196545     -6.040671      9.331803
  H      -5.655712     -5.829207      8.357928
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  H      -3.852625     -3.932105      8.262852
  H      -2.055095     -3.057150      6.548010
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  H       0.331757     -2.398613      9.555842
  H       0.463555     -4.150323      9.312245
  H       1.758867     -3.231883      7.423582
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  H       0.220618     -5.052594      6.829526
  H      -0.059085     -3.861437      5.551544
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  N      -4.254043     -3.012561      5.091539
  N      -4.507717     -1.983921      5.759945
  H      -4.427384     -2.156803      6.777362
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093672210081
  N      -3.017948     -3.557683      2.491736
  C      -2.770064     -4.464705      1.364390
  C      -2.240917     -5.790659      1.872697
  N      -3.129416     -6.308272      2.931783
  C      -4.345629     -6.958173      2.402642
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  N      -5.630554     -5.294517      3.668150
  Mo     -3.839704     -4.440035      4.098350
  N      -2.691083     -5.375099      5.482132
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  C      -2.402737     -7.169983      3.886934
  H      -1.241550     -6.938755      5.644145
  H      -0.870808     -5.732360      4.408109
  H      -3.135058     -7.784535      4.427975
  H      -1.705503     -7.839384      3.349608
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  H      -1.250359     -5.628060      2.321105
  H      -2.136549     -6.528350      1.055102
  C      -1.569083     -0.671143     -3.435433
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  C      -2.658486     -1.926176     -1.523777
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  C      -4.443966     -1.220182     -0.003449
  C      -5.046876     -1.524650      1.361216
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  H      -1.186046      0.295707     -3.791329
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  H      -5.351447     -2.580741      1.396642
  H      -3.748242     -0.187478      2.425917
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  H      -0.505416     -0.468163      5.517652
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  H     -11.067010      0.822548      5.143450
  H      -9.805444     -1.092271      6.131087
  H     -10.658090     -1.631439      4.679481
  H      -7.687313     -0.856353      4.828936
  H      -8.557390     -1.266198      3.332673
  H      -9.115599     -3.212655      6.485478
  H      -7.474021     -2.521019      6.534410
  H      -6.441426     -4.599151      6.274383
  H      -7.930161     -5.153785      7.044652
  H      -7.475713     -6.529509      5.025952
  H      -8.885702     -5.513228      4.692721
  H      -7.908806     -6.414241      2.415452
  H      -9.985573     -5.371520      2.613681
  H      -9.292651     -3.750264      2.631122
  H      -9.578382     -5.595321      0.190230
  H     -10.174283     -3.928660      0.346632
  H      -7.859488     -3.064854      0.437999
  H      -7.793049     -4.248261     -0.881465
  H      -6.074713     -4.446012      1.279296
  H      -6.735607     -5.894350      0.529642
  H      -6.189256     -2.955629      4.218707
  H      -7.229633     -2.882025      2.799532
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  H      -1.940567     -9.974813     11.412556
  H      -0.817703    -10.131450     10.045044
  H      -3.459530     -8.532365     10.014666
  H      -1.845043     -7.822375     10.118961
  H      -1.255020     -8.828951      7.891763
  H      -2.862097     -9.558641      7.792257
  H      -4.719558     -8.131185      8.069591
  H      -4.682537     -7.224292      6.543695
  H      -4.199880     -6.044877      9.330215
  H      -5.658221     -5.835008      8.354745
  H      -4.590202     -4.468233      6.754617
  H      -3.856052     -3.935666      8.263134
  H      -2.059543     -3.058228      6.546663
  H      -1.916750     -4.000821      9.347517
  H      -1.932058     -2.359661      8.708608
  H       0.321562     -2.385074      9.550957
  H       0.461595     -4.137068      9.314335
  H       1.752590     -3.220862      7.422032
  H       0.490452     -2.010143      7.104473
  H       0.219856     -5.049395      6.834612
  H      -0.062233     -3.863551      5.551951
  H      -1.964788     -6.016105      8.786616
  H      -0.952796     -6.546027      7.453767
  N      -4.251876     -3.012534      5.089460
  N      -4.501220     -1.983727      5.759099
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140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093683119645
  N      -3.018684     -3.556492      2.491073
  C      -2.771025     -4.463535      1.363569
  C      -2.240969     -5.789180      1.871586
  N      -3.128606     -6.307490      2.930954
  C      -4.344600     -6.957884      2.402036
  C      -5.467609     -6.736976      3.398020
  N      -5.630017     -5.295213      3.668401
  Mo     -3.839249     -4.439609      4.097416
  N      -2.690380     -5.374943      5.481021
  C      -1.698213     -6.283855      4.892296
  C      -2.400989     -7.168967      3.885449
  H      -1.241201     -6.938427      5.643610
  H      -0.869435     -5.731732      4.408469
  H      -3.132518     -7.784458      4.426043
  H      -1.703366     -7.837157      3.347591
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  H      -1.250441     -5.625958      2.319633
  H      -2.136458     -6.526735      1.053830
  C      -1.584450     -0.675740     -3.440214
  C      -2.127197     -0.575210     -2.016367
  C      -2.666468     -1.927881     -1.522846
  N      -3.220976     -1.983787     -0.176280
  C      -4.446814     -1.217912      0.002009
  C      -5.046234     -1.520638      1.368493
  C      -4.028946     -1.249515      2.469120
  C      -2.745714     -2.090822      2.287607
  C      -1.687329     -1.688754      3.350686
  C      -1.367345     -0.199013      3.560006
  C      -0.151118     -0.251097      4.491699
  C       0.696698     -1.423750      3.951959
  C      -0.293090     -2.333467      3.176486
  C      -2.236637     -1.738735      0.870063
  C     -10.124516      0.478424      4.687853
  C      -9.838434     -0.981256      5.036003
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  N      -8.281819     -2.889751      4.595446
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  C      -7.131110     -3.328838      3.800691
  C      -1.871224     -9.972743     10.319447
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  C      -2.307319     -8.681379      8.180287
  N      -2.793102     -7.505269      7.471424
  C      -4.246480     -7.280403      7.557716
  C      -4.569932     -5.982883      8.289132
  C      -3.934346     -4.789008      7.565190
  C      -2.535633     -5.088055      6.945237
  C      -1.603144     -3.857465      7.143934
  C      -1.451780     -3.336800      8.612497
  C       0.061131     -3.198333      8.869505
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  H      -1.202752      0.290706     -3.799219
  H      -2.367700     -1.006273     -4.140146
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  H      -2.929672      0.178744     -1.976921
  H      -1.332020     -0.222309     -1.339827
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  H      -1.851243     -2.673253     -1.578047
  H      -4.273326     -0.118746     -0.078760
  H      -5.143164     -1.495614     -0.806176
  H      -5.949232     -0.909964      1.524146
  H      -5.352121     -2.576417      1.405404
  H      -3.742169     -0.185163      2.429028
  H      -4.458663     -1.423142      3.459704
  H      -2.102625     -2.046477      4.307567
  H      -1.091331      0.283957      2.607001
  H      -2.208028      0.360698      3.990856
  H       0.406434      0.695564      4.534695
  H      -0.494759     -0.473432      5.515524
  H       1.480263     -1.049247      3.276412
  H       1.209847     -1.960089      4.762176
  H      -0.288244     -3.372162      3.533172
  H      -0.008936     -2.367853      2.114757
  H      -1.326184     -2.297481      0.608887
  H      -1.932201     -0.670793      0.913894
  H      -9.316088      1.135911      5.042067
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  H      -9.806866     -1.095557      6.130813
  H     -10.655201     -1.627660      4.674737
  H      -7.684290     -0.857621      4.834612
  H      -8.550978     -1.264172      3.335597
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  H      -7.936147     -5.158915      7.041926
  H      -7.480676     -6.531971      5.021379
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  H      -7.905624     -6.412581      2.409680
  H      -9.982817     -5.370484      2.606810
  H      -9.290701     -3.748941      2.627560
  H      -9.572216     -5.590695      0.183839
  H     -10.168554     -3.924123      0.341658
  H      -7.854272     -3.060081      0.437123
  H      -7.785431     -4.242001     -0.883605
  H      -6.070236     -4.441659      1.279258
  H      -6.729287     -5.889511      0.526854
  H      -6.187058     -2.958102      4.222622
  H      -7.224364     -2.880314      2.801255
  H      -2.432211    -10.844944      9.949590
  H      -1.942234     -9.971010     11.416239
  H      -0.813671    -10.123966     10.053595
  H      -3.460331     -8.534560     10.012422
  H      -1.848984     -7.818911     10.121413
  H      -1.248394     -8.825012      7.897342
  H      -2.852535     -9.559971      7.793264
  H      -4.714808     -8.138153      8.064556
  H      -4.676659     -7.230554      6.539276
  H      -4.203504     -6.050525      9.326493
  H      -5.660232     -5.844700      8.348288
  H      -4.593904     -4.475640      6.750143
  H      -3.864040     -3.940049      8.259617
  H      -2.067248     -3.057162      6.547432
  H      -1.925394     -4.001278      9.348282
  H      -1.948184     -2.359901      8.710087
  H       0.304732     -2.373763      9.554570
  H       0.453024     -4.125355      9.320312
  H       1.742928     -3.206146      7.429320
  H       0.476875     -2.000509      7.108138
  H       0.218149     -5.040799      6.839954
  H      -0.065901     -3.856333      5.556248
  H      -1.967214     -6.014811      8.786940
  H      -0.951683     -6.541967      7.455882
  N      -4.250932     -3.013253      5.089769
  N      -4.500096     -1.987005      5.763490
  H      -4.471047     -2.178862      6.780396
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093688498086
  N      -3.019417     -3.555956      2.491747
  C      -2.770912     -4.462877      1.364232
  C      -2.241127     -5.788659      1.872371
  N      -3.129200     -6.307441      2.931166
  C      -4.345020     -6.957557      2.401360
  C      -5.468551     -6.737006      3.396861
  N      -5.631407     -5.295383      3.667641
  Mo     -3.840345     -4.439548      4.097036
  N      -2.690993     -5.375120      5.480333
  C      -1.699093     -6.284434      4.892493
  C      -2.401919     -7.169260      3.885440
  H      -1.243015     -6.939128      5.644208
  H      -0.869701     -5.732964      4.409032
  H      -3.133653     -7.784543      4.425940
  H      -1.704477     -7.837518      3.347552
  H      -6.383931     -7.188215      2.989824
  H      -5.251158     -7.295517      4.328022
  H      -4.603584     -6.475827      1.449695
  H      -4.159567     -8.030821      2.211831
  H      -2.025941     -4.063139      0.664168
  H      -3.688792     -4.611927      0.765102
  H      -1.250886     -5.625386      2.321021
  H      -2.136088     -6.525973      1.054490
  C      -1.588116     -0.680869     -3.441552
  C      -2.128133     -0.578473     -2.016687
  C      -2.669429     -1.929736     -1.521485
  N      -3.222783     -1.983744     -0.174192
  C      -4.447962     -1.216531      0.005005
  C      -5.046669     -1.518248      1.372192
  C      -4.028146     -1.247978      2.472119
  C      -2.745525     -2.090273      2.289112
  C      -1.685942     -1.690088      3.351548
  C      -1.363313     -0.200709      3.561347
  C      -0.144497     -0.255012      4.489021
  C       0.700162     -1.427911      3.945421
  C      -0.293301     -2.337483      3.174863
  C      -2.237330     -1.738188      0.871256
  C     -10.126299      0.476398      4.694788
  C      -9.841484     -0.984535      5.038341
  C      -8.527886     -1.465019      4.424692
  N      -8.284118     -2.892002      4.595937
  C      -8.127629     -3.262233      6.007170
  C      -7.539136     -4.675447      6.140619
  C      -7.810378     -5.491786      4.884018
  C      -7.066273     -4.868335      3.674876
  C      -7.780566     -5.317171      2.356022
  C      -9.204675     -4.735312      2.147627
  C      -9.351168     -4.598031      0.627814
  C      -7.961816     -4.120199      0.193205
  C      -7.005030     -4.960900      1.054191
  C      -7.132205     -3.329197      3.801731
  C      -1.867168     -9.968158     10.324009
  C      -2.406012     -8.673628      9.718578
  C      -2.305363     -8.679672      8.183325
  N      -2.792626     -7.504748      7.473292
  C      -4.246187     -7.280682      7.560859
  C      -4.569455     -5.982485      8.291238
  C      -3.935763     -4.789325      7.564432
  C      -2.536663     -5.087570      6.944512
  C      -1.604289     -3.856667      7.142678
  C      -1.453712     -3.334345      8.610723
  C       0.059056     -3.194026      8.867953
  C       0.657033     -3.024948      7.467683
  C      -0.153077     -4.023411      6.636444
  C      -1.995176     -6.308711      7.717693
  H      -1.204065      0.284164     -3.801677
  H      -2.373444     -1.009288     -4.139904
  H      -0.766350     -1.411045     -3.502802
  H      -2.928818      0.177064     -1.976143
  H      -1.331067     -0.226868     -1.341785
  H      -3.456909     -2.271542     -2.216874
  H      -1.855526     -2.676444     -1.576914
  H      -4.273225     -0.117532     -0.076229
  H      -5.145503     -1.494061     -0.802434
  H      -5.949131     -0.906593      1.528415
  H      -5.353455     -2.573855      1.409372
  H      -3.740366     -0.183858      2.432140
  H      -4.456808     -1.421623      3.463265
  H      -2.100941     -2.048301      4.308576
  H      -1.089194      0.283014      2.608060
  H      -2.201869      0.359725      3.995296
  H       0.414213      0.691105      4.531062
  H      -0.485116     -0.478072      5.513674
  H       1.480188     -1.053565      3.265814
  H       1.217259     -1.964164      4.752921
  H      -0.289717     -3.375504      3.533810
  H      -0.011773     -2.374808      2.112649
  H      -1.326733     -2.296730      0.609617
  H      -1.933114     -0.670166      0.914446
  H      -9.319307      1.132443      5.054240
  H     -10.209816      0.619189      3.606758
  H     -11.064841      0.821199      5.151311
  H      -9.812576     -1.102360      6.132745
  H     -10.657585     -1.629359      4.673066
  H      -7.687030     -0.860299      4.841038
  H      -8.551075     -1.263518      3.339476
  H      -9.117979     -3.216954      6.486278
  H      -7.473442     -2.532323      6.536804
  H      -6.450430     -4.613936      6.275973
  H      -7.944805     -5.167867      7.036762
  H      -7.487561     -6.535674      5.013086
  H      -8.891554     -5.512013      4.678665
  H      -7.902632     -6.410820      2.401810
  H      -9.981253     -5.371640      2.594828
  H      -9.291030     -3.749506      2.625020
  H      -9.565930     -5.580024      0.172425
  H     -10.161750     -3.913684      0.336155
  H      -7.847427     -3.051400      0.440386
  H      -7.776262     -4.227453     -0.885265
  H      -6.065128     -4.438834      1.278411
  H      -6.726251     -5.883138      0.520480
  H      -6.188785     -2.960382      4.227013
  H      -7.222642     -2.877746      2.803224
  H      -2.426732    -10.841442      9.954729
  H      -1.938544     -9.965569     11.420833
  H      -0.809297    -10.118045     10.058676
  H      -3.458305     -8.532511     10.015496
  H      -1.847953     -7.814579     10.123624
  H      -1.246304     -8.822501      7.900347
  H      -2.849785     -9.559170      7.797284
  H      -4.713519     -8.138164      8.069100
  H      -4.677455     -7.232245      6.542688
  H      -4.201575     -6.048527      9.328285
  H      -5.659864     -5.844769      8.351648
  H      -4.596717     -4.479177      6.749161
  H      -3.866325     -3.938767      8.257059
  H      -2.067891     -3.056955      6.545079
  H      -1.926715     -3.998584      9.347038
  H      -1.951207     -2.357959      8.707356
  H       0.301680     -2.367841      9.551433
  H       0.451564     -4.119665      9.320849
  H       1.741519     -3.204186      7.428713
  H       0.475359     -1.999584      7.104312
  H       0.217414     -5.040248      6.841614
  H      -0.065945     -3.858123      5.555797
  H      -1.966404     -6.012433      8.786594
  H      -0.951836     -6.540432      7.455084
  N      -4.252681     -3.014564      5.090596
  N      -4.501330     -1.990399      5.767612
  H      -4.467668     -2.186313      6.783137
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093695490665
  N      -3.017122     -3.553843      2.491723
  C      -2.766328     -4.461098      1.364969
  C      -2.236849     -5.786576      1.874311
  N      -3.126439     -6.305732      2.931718
  C      -4.341684     -6.955426      2.399933
  C      -5.466589     -6.735541      3.394128
  N      -5.629909     -5.294227      3.666238
  Mo     -3.838710     -4.437426      4.096161
  N      -2.690707     -5.373699      5.480422
  C      -1.698501     -6.283542      4.894250
  C      -2.400525     -7.168115      3.886439
  H      -1.244044     -6.938473      5.646805
  H      -0.867935     -5.732796      4.411796
  H      -3.133139     -7.783143      4.426279
  H      -1.702819     -7.836686      3.349138
  H      -6.381600     -7.186300      2.985464
  H      -5.250356     -7.294851      4.325217
  H      -4.598959     -6.473003      1.448207
  H      -4.155975     -8.028583      2.209984
  H      -2.020049     -4.061483      0.666127
  H      -3.683150     -4.610303      0.764405
  H      -1.247458     -5.622723      2.324616
  H      -2.130118     -6.523915      1.056723
  C      -1.605271     -0.690642     -3.447828
  C      -2.139534     -0.583411     -2.021330
  C      -2.680207     -1.932893     -1.520362
  N      -3.228107     -1.982943     -0.171016
  C      -4.451245     -1.213196      0.011505
  C      -5.045743     -1.512654      1.380886
  C      -4.023091     -1.244178      2.477140
  C      -2.742263     -2.088138      2.289560
  C      -1.679837     -1.689743      3.349555
  C      -1.350022     -0.201286      3.553731
  C      -0.130144     -0.258034      4.480268
  C       0.708509     -1.436778      3.939701
  C      -0.290443     -2.344762      3.174001
  C      -2.238663     -1.736317      0.870221
  C     -10.131922      0.470251      4.703966
  C      -9.845501     -0.991202      5.044985
  C      -8.530571     -1.468618      4.431872
  N      -8.285992     -2.896036      4.598431
  C      -8.130658     -3.271136      6.008299
  C      -7.544235     -4.685832      6.137295
  C      -7.812291     -5.495900      4.876208
  C      -7.064781     -4.867752      3.671886
  C      -7.775685     -5.312340      2.349846
  C      -9.198561     -4.728300      2.139095
  C      -9.340974     -4.587597      0.619050
  C      -7.950046     -4.110377      0.189029
  C      -6.996535     -4.954118      1.050779
  C      -7.132011     -3.329279      3.805172
  C      -1.870723     -9.964974     10.327903
  C      -2.409138     -8.670931      9.720785
  C      -2.306893     -8.678384      8.185599
  N      -2.793935     -7.504138      7.474049
  C      -4.247649     -7.280284      7.560653
  C      -4.571405     -5.982003      8.290904
  C      -3.938149     -4.789039      7.563528
  C      -2.538150     -5.086548      6.944894
  C      -1.605578     -3.855717      7.144147
  C      -1.457599     -3.332157      8.611866
  C       0.054814     -3.187438      8.870240
  C       0.654511     -3.021572      7.470282
  C      -0.153468     -4.023001      6.640487
  C      -1.997013     -6.307621      7.718513
  H      -1.221989      0.273157     -3.812412
  H      -2.393722     -1.020832     -4.141925
  H      -0.784068     -1.421797     -3.510047
  H      -2.939364      0.173232     -1.979813
  H      -1.339402     -0.230715     -1.350638
  H      -3.470822     -2.275730     -2.211505
  H      -1.867358     -2.680785     -1.577074
  H      -4.274551     -0.114613     -0.071608
  H      -5.152201     -1.490427     -0.792890
  H      -5.946287     -0.898936      1.539649
  H      -5.354453     -2.567628      1.419840
  H      -3.733611     -0.180472      2.436615
  H      -4.448140     -1.417768      3.469762
  H      -2.095557     -2.042946      4.308171
  H      -1.074648      0.277596      2.598379
  H      -2.185460      0.364772      3.986585
  H       0.433050      0.685563      4.518219
  H      -0.470472     -0.475710      5.506292
  H       1.488988     -1.068625      3.256993
  H       1.224894     -1.972056      4.748659
  H      -0.292010     -3.381188      3.537568
  H      -0.009876     -2.388168      2.111596
  H      -1.328815     -2.294658      0.605926
  H      -1.934867     -0.668146      0.911397
  H      -9.326116      1.126996      5.065805
  H     -10.214642      0.615278      3.615840
  H     -11.071417      0.812589      5.160479
  H      -9.817748     -1.111073      6.139408
  H     -10.660402     -1.636630      4.677427
  H      -7.690857     -0.864820      4.851700
  H      -8.552121     -1.263356      3.347403
  H      -9.120981     -3.225697      6.487138
  H      -7.475732     -2.543934      6.540443
  H      -6.456018     -4.626214      6.276772
  H      -7.953527     -5.182214      7.029437
  H      -7.491330     -6.540815      5.001478
  H      -8.892788     -5.513696      4.667380
  H      -7.898832     -6.406009      2.392804
  H      -9.977178     -5.364727      2.583034
  H      -9.284912     -3.743219      2.618337
  H      -9.555702     -5.568493      0.161114
  H     -10.149912     -3.901582      0.326805
  H      -7.835117     -3.042161      0.438743
  H      -7.761688     -4.215510     -0.889262
  H      -6.056600     -4.433723      1.278141
  H      -6.717658     -5.875504      0.515774
  H      -6.189967     -2.962720      4.235148
  H      -7.219008     -2.873227      2.808569
  H      -2.429685    -10.838731      9.958428
  H      -1.943606     -9.961490     11.424658
  H      -0.812367    -10.114910     10.064181
  H      -3.461857     -8.529717     10.016383
  H      -1.851623     -7.811369     10.125801
  H      -1.247450     -8.821119      7.903881
  H      -2.850684     -9.558466      7.799739
  H      -4.715164     -8.137905      8.068419
  H      -4.678218     -7.231863      6.542194
  H      -4.203593     -6.047616      9.327981
  H      -5.661931     -5.844419      8.351131
  H      -4.599301     -4.480955      6.747580
  H      -3.869832     -3.937829      8.255601
  H      -2.067759     -3.056165      6.545445
  H      -1.929087     -3.997683      9.348177
  H      -1.958334     -2.357215      8.707593
  H       0.294738     -2.358394      9.551240
  H       0.448941     -4.110678      9.326765
  H       1.739280     -3.199875      7.433515
  H       0.472431     -1.997442      7.103587
  H       0.217498     -5.039066      6.848716
  H      -0.064618     -3.860161      5.559624
  H      -1.968856     -6.011081      8.787367
  H      -0.953499     -6.539078      7.456398
  N      -4.251452     -3.013782      5.090991
  N      -4.499460     -1.992206      5.772722
  H      -4.481253     -2.198329      6.786555
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093696520255
  N      -3.016211     -3.553583      2.492454
  C      -2.765242     -4.460813      1.365659
  C      -2.236206     -5.786542      1.874923
  N      -3.126173     -6.305742      2.931972
  C      -4.341349     -6.955199      2.399704
  C      -5.466566     -6.735084      3.393436
  N      -5.629772     -5.293807      3.665668
  Mo     -3.838432     -4.437215      4.096343
  N      -2.691292     -5.374191      5.480854
  C      -1.698894     -6.284076      4.894969
  C      -2.400626     -7.168394      3.886681
  H      -1.244841     -6.939192      5.647578
  H      -0.868030     -5.733394      4.412997
  H      -3.133430     -7.783516      4.426060
  H      -1.702789     -7.836859      3.349428
  H      -6.381422     -7.185664      2.984329
  H      -5.250811     -7.294539      4.324486
  H      -4.598179     -6.472797      1.447887
  H      -4.155807     -8.028437      2.209881
  H      -2.018622     -4.061285      0.667166
  H      -3.681943     -4.609626      0.764732
  H      -1.246861     -5.622981      2.325534
  H      -2.129418     -6.523788      1.057180
  C      -1.607754     -0.695645     -3.449327
  C      -2.140653     -0.586813     -2.022264
  C      -2.682594     -1.935128     -1.519941
  N      -3.229404     -1.983678     -0.170033
  C      -4.452011     -1.213268      0.012900
  C      -5.045652     -1.511618      1.382988
  C      -4.022144     -1.243515      2.478681
  C      -2.741526     -2.087767      2.290209
  C      -1.678145     -1.689003      3.349174
  C      -1.347092     -0.200520      3.551065
  C      -0.126347     -0.256796      4.476586
  C       0.711114     -1.436643      3.936629
  C      -0.289294     -2.345403      3.173749
  C      -2.239079     -1.736348      0.870302
  C     -10.134033      0.468669      4.706371
  C      -9.847163     -0.992971      5.046350
  C      -8.531775     -1.469330      4.433320
  N      -8.286997     -2.896899      4.598504
  C      -8.132183     -3.273530      6.008054
  C      -7.546266     -4.688651      6.135762
  C      -7.813479     -5.496833      4.873284
  C      -7.064715     -4.867215      3.670502
  C      -7.774751     -5.310268      2.347274
  C      -9.197299     -4.725354      2.136069
  C      -9.337945     -4.580075      0.616359
  C      -7.946017     -4.103131      0.189401
  C      -6.994463     -4.950792      1.049278
  C      -7.132311     -3.328975      3.805637
  C      -1.867291     -9.963941     10.329602
  C      -2.405143     -8.669614      9.722401
  C      -2.306012     -8.678939      8.186794
  N      -2.793943     -7.505269      7.474826
  C      -4.247766     -7.282135      7.561774
  C      -4.572115     -5.983823      8.291578
  C      -3.939705     -4.790798      7.563540
  C      -2.539387     -5.087506      6.945417
  C      -1.607609     -3.856265      7.145080
  C      -1.459727     -3.333081      8.613007
  C       0.052462     -3.186032      8.870823
  C       0.651393     -3.019716      7.470523
  C      -0.155599     -4.022197      6.641050
  C      -1.997658     -6.308306      7.719022
  H      -1.223145      0.267166     -3.814729
  H      -2.397329     -1.024867     -4.142732
  H      -0.787833     -1.428141     -3.511853
  H      -2.939487      0.170810     -1.980459
  H      -1.339473     -0.234765     -1.352345
  H      -3.474174     -2.277351     -2.210296
  H      -1.870786     -2.683981     -1.576929
  H      -4.274824     -0.114943     -0.070994
  H      -5.153728     -1.490617     -0.790897
  H      -5.945680     -0.897232      1.542145
  H      -5.355032     -2.566236      1.422528
  H      -3.732426     -0.179940      2.438129
  H      -4.446599     -1.417084      3.471663
  H      -2.093386     -2.040531      4.308433
  H      -1.072251      0.276712      2.594952
  H      -2.181778      0.366808      3.983697
  H       0.437396      0.686510      4.512943
  H      -0.465819     -0.473028      5.503005
  H       1.490507     -1.069799      3.252306
  H       1.228625     -1.970804      4.745544
  H      -0.291411     -3.380823      3.539609
  H      -0.009801     -2.391643      2.111409
  H      -1.329118     -2.294416      0.605594
  H      -1.935734     -0.668073      0.910767
  H      -9.328476      1.125491      5.069075
  H     -10.216515      0.614632      3.618213
  H     -11.073896      0.810136      5.162902
  H      -9.819707     -1.113817      6.140756
  H     -10.661778     -1.638404      4.677922
  H      -7.692237     -0.865761      4.854129
  H      -8.552965     -1.262892      3.348951
  H      -9.122643     -3.228229      6.486559
  H      -7.477123     -2.547070      6.541121
  H      -6.458114     -4.629587      6.276388
  H      -7.956561     -5.186233      7.026855
  H      -7.493049     -6.542073      4.997398
  H      -8.893789     -5.513811      4.663381
  H      -7.898156     -6.403849      2.389073
  H      -9.976680     -5.362652      2.577044
  H      -9.283789     -3.741806      2.618020
  H      -9.553252     -5.559236      0.155258
  H     -10.145895     -3.892432      0.325314
  H      -7.829930     -3.036049      0.442802
  H      -7.756714     -4.204906     -0.888958
  H      -6.053288     -4.433141      1.278112
  H      -6.717754     -5.871487      0.512037
  H      -6.190696     -2.962997      4.236968
  H      -7.218468     -2.871556      2.809565
  H      -2.429109    -10.837279      9.962522
  H      -1.937156     -9.958754     11.426817
  H      -0.809544    -10.116330     10.063035
  H      -3.457319     -8.526382     10.020184
  H      -1.845240     -7.810429     10.125643
  H      -1.246986     -8.822559      7.903044
  H      -2.851108     -9.559247      7.802919
  H      -4.714660     -8.139819      8.069997
  H      -4.678648     -7.234391      6.543388
  H      -4.203992     -6.048831      9.328586
  H      -5.662652     -5.846819      8.352024
  H      -4.601100     -4.483832      6.747256
  H      -3.872147     -3.939254      8.255216
  H      -2.070553     -3.056793      6.546804
  H      -1.929616     -3.999576      9.349240
  H      -1.962041     -2.359161      8.709332
  H       0.291347     -2.356486      9.551612
  H       0.448153     -4.108513      9.327461
  H       1.736308     -3.196789      7.433444
  H       0.467980     -1.995903      7.103707
  H       0.216620     -5.037778      6.849339
  H      -0.067297     -3.859462      5.560079
  H      -1.969567     -6.011669      8.787833
  H      -0.954080     -6.539229      7.456846
  N      -4.251223     -3.014084      5.091816
  N      -4.498388     -1.992664      5.774531
  H      -4.485123     -2.201511      6.787886
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093698602982
  N      -3.016180     -3.553871      2.493225
  C      -2.764931     -4.461128      1.366512
  C      -2.236174     -5.786946      1.875903
  N      -3.126506     -6.306121      2.932688
  C      -4.341640     -6.955455      2.400104
  C      -5.467058     -6.735145      3.393554
  N      -5.630145     -5.293892      3.665724
  Mo     -3.838848     -4.437394      4.096931
  N      -2.692045     -5.374339      5.481665
  C      -1.699649     -6.284501      4.895917
  C      -2.401387     -7.168877      3.887686
  H      -1.245671     -6.939582      5.648685
  H      -0.868660     -5.733961      4.413937
  H      -3.134498     -7.783770      4.427006
  H      -1.703572     -7.837660      3.350686
  H      -6.381871     -7.185626      2.984153
  H      -5.251647     -7.294699      4.324643
  H      -4.598196     -6.473158      1.448125
  H      -4.156213     -8.028758      2.210482
  H      -2.018100     -4.061567      0.668208
  H      -3.681500     -4.609853      0.765295
  H      -1.246900     -5.623533      2.326777
  H      -2.129228     -6.524143      1.058146
  C      -1.610356     -0.696620     -3.449430
  C      -2.142386     -0.587529     -2.022023
  C      -2.684411     -1.935659     -1.519250
  N      -3.230449     -1.983934     -0.169084
  C      -4.452803     -1.213526      0.014302
  C      -5.045775     -1.511726      1.384705
  C      -4.021810     -1.243695      2.479843
  C      -2.741496     -2.088059      2.290884
  C      -1.677710     -1.689304      3.349330
  C      -1.346316     -0.200714      3.550506
  C      -0.125216     -0.256998      4.475394
  C       0.711890     -1.436961      3.935230
  C      -0.289028     -2.346230      3.173890
  C      -2.239665     -1.736634      0.870715
  C     -10.134419      0.468158      4.707381
  C      -9.847543     -0.993545      5.047062
  C      -8.531991     -1.469679      4.434078
  N      -8.287588     -2.897384      4.598242
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  C      -7.814838     -5.497440      4.871080
  C      -7.065034     -4.867153      3.669462
  C      -7.773881     -5.309860      2.345470
  C      -9.196166     -4.724466      2.133185
  C      -9.334822     -4.576473      0.613423
  C      -7.942068     -4.099767      0.188859
  C      -6.992420     -4.949873      1.048411
  C      -7.132812     -3.329091      3.805272
  C      -1.865864     -9.963377     10.329988
  C      -2.405580     -8.669843      9.722821
  C      -2.305557     -8.678424      8.187339
  N      -2.793810     -7.504809      7.475465
  C      -4.247683     -7.281745      7.562769
  C      -4.571950     -5.983435      8.292721
  C      -3.939756     -4.790294      7.564533
  C      -2.539646     -5.087155      6.946003
  C      -1.607555     -3.855914      7.144749
  C      -1.459307     -3.331623      8.612310
  C       0.053112     -3.185418      8.869821
  C       0.652027     -3.019964      7.469382
  C      -0.155627     -4.022515      6.640514
  C      -1.997571     -6.307762      7.719532
  H      -1.225694      0.266115     -3.815068
  H      -2.400490     -1.025727     -4.142382
  H      -0.790561     -1.429387     -3.512437
  H      -2.941031      0.170335     -1.979732
  H      -1.340670     -0.235661     -1.352578
  H      -3.476487     -2.277626     -2.209031
  H      -1.872940     -2.684752     -1.576748
  H      -4.275688     -0.115248     -0.069914
  H      -5.154877     -1.490920     -0.789057
  H      -5.945608     -0.897264      1.544319
  H      -5.355230     -2.566289      1.424461
  H      -3.732028     -0.180202      2.439012
  H      -4.445900     -1.417108      3.472959
  H      -2.092711     -2.040361      4.308936
  H      -1.071807      0.276263      2.594125
  H      -2.180747      0.366920      3.983291
  H       0.438567      0.686276      4.511305
  H      -0.464284     -0.473153      5.501905
  H       1.490398     -1.070136      3.249973
  H       1.230324     -1.970739      4.743803
  H      -0.291198     -3.381219      3.541087
  H      -0.010105     -2.393932      2.111536
  H      -1.329845     -2.294631      0.605661
  H      -1.936372     -0.668376      0.910994
  H      -9.328706      1.124913      5.070214
  H     -10.216988      0.614393      3.619144
  H     -11.074375      0.809442      5.164020
  H      -9.820129     -1.114792      6.141497
  H     -10.662193     -1.638878      4.678341
  H      -7.692358     -0.866681      4.855576
  H      -8.552796     -1.262353      3.349842
  H      -9.123824     -3.229808      6.485709
  H      -7.477999     -2.549394      6.541258
  H      -6.459833     -4.632331      6.275582
  H      -7.958949     -5.188662      7.024708
  H      -7.494930     -6.542909      4.994365
  H      -8.894992     -5.513554      4.660551
  H      -7.897176     -6.403400      2.387052
  H      -9.976313     -5.362355      2.572079
  H      -9.282839     -3.741661      2.616737
  H      -9.550391     -5.554661      0.150288
  H     -10.141938     -3.887737      0.322626
  H      -7.825245     -3.033161      0.444313
  H      -7.751610     -4.199748     -0.889601
  H      -6.050668     -4.434214      1.278625
  H      -6.717079     -5.870274      0.510135
  H      -6.191274     -2.963251      4.236766
  H      -7.219129     -2.871208      2.809479
  H      -2.425435    -10.837584      9.962065
  H      -1.936827     -9.958866     11.427045
  H      -0.807738    -10.113501     10.064453
  H      -3.458043     -8.528589     10.020040
  H      -1.847536     -7.809889     10.126638
  H      -1.246356     -8.821197      7.904139
  H      -2.849717     -9.558951      7.802835
  H      -4.714437     -8.139477      8.071114
  H      -4.678859     -7.234010      6.544466
  H      -4.203431     -6.048433      9.329615
  H      -5.662483     -5.846516      8.353579
  H      -4.601414     -4.483284      6.748460
  H      -3.871976     -3.938838      8.256340
  H      -2.070451     -3.056750      6.546022
  H      -1.929782     -3.997190      9.349178
  H      -1.960915     -2.357102      8.707833
  H       0.292625     -2.355753      9.550329
  H       0.448303     -4.108061      9.326639
  H       1.736927     -3.197638      7.432149
  H       0.469102     -1.996150      7.102253
  H       0.216328     -5.038205      6.849109
  H      -0.067495     -3.860313      5.559469
  H      -1.969375     -6.011043      8.788332
  H      -0.953975     -6.538536      7.457144
  N      -4.252040     -3.014273      5.092518
  N      -4.499197     -1.992649      5.774764
  H      -4.486343     -2.201358      6.788139
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093699951083
  N      -3.016182     -3.554249      2.492897
  C      -2.764856     -4.461470      1.366219
  C      -2.235918     -5.787116      1.875706
  N      -3.126194     -6.306288      2.932518
  C      -4.341261     -6.955824      2.400002
  C      -5.466806     -6.735400      3.393316
  N      -5.629817     -5.294175      3.665581
  Mo     -3.838597     -4.437584      4.096846
  N      -2.691928     -5.374338      5.481712
  C      -1.699289     -6.284152      4.895799
  C      -2.400923     -7.168774      3.887714
  H      -1.244876     -6.939021      5.648515
  H      -0.868640     -5.733288      4.413665
  H      -3.133920     -7.783714      4.427112
  H      -1.703011     -7.837526      3.350836
  H      -6.381555     -7.185882      2.983688
  H      -5.251589     -7.295088      4.324406
  H      -4.597776     -6.473859      1.447815
  H      -4.155784     -8.029162      2.210703
  H      -2.018201     -4.061753      0.667819
  H      -3.681437     -4.610433      0.765094
  H      -1.246667     -5.623576      2.326546
  H      -2.128868     -6.524326      1.058013
  C      -1.611330     -0.697486     -3.450411
  C      -2.142283     -0.588451     -2.022684
  C      -2.684043     -1.936613     -1.519660
  N      -3.230178     -1.984641     -0.169597
  C      -4.452888     -1.214831      0.013328
  C      -5.045957     -1.512954      1.383689
  C      -4.022330     -1.244373      2.478936
  C      -2.741819     -2.088402      2.290468
  C      -1.678454     -1.689268      3.349145
  C      -1.347786     -0.200511      3.550757
  C      -0.127135     -0.256551      4.476151
  C       0.710767     -1.435797      3.935788
  C      -0.289421     -2.345519      3.174046
  C      -2.239698     -1.737021      0.870345
  C     -10.132735      0.468566      4.708080
  C      -9.846529     -0.993358      5.047244
  C      -8.530764     -1.469639      4.434859
  N      -8.286911     -2.897487      4.598490
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  C      -7.064752     -4.867378      3.669362
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  C      -9.334162     -4.572837      0.613866
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  C      -6.992503     -4.949795      1.048258
  C      -7.132318     -3.329374      3.805308
  C      -1.865912     -9.963407     10.330269
  C      -2.405934     -8.670068      9.722994
  C      -2.305245     -8.678438      8.187607
  N      -2.793554     -7.504954      7.475587
  C      -4.247483     -7.282125      7.562598
  C      -4.572138     -5.983840      8.292419
  C      -3.939839     -4.790513      7.564475
  C      -2.539660     -5.087275      6.946052
  C      -1.607708     -3.855913      7.144794
  C      -1.459814     -3.331335      8.612301
  C       0.052486     -3.185000      8.870112
  C       0.651692     -3.019608      7.469804
  C      -0.155615     -4.022492      6.641055
  C      -1.997439     -6.307772      7.719600
  H      -1.226594      0.265205     -3.816106
  H      -2.402083     -1.026170     -4.142838
  H      -0.791823     -1.430587     -3.514134
  H      -2.940872      0.169511     -1.979758
  H      -1.340046     -0.236729     -1.353802
  H      -3.476056     -2.278844     -2.209353
  H      -1.872413     -2.685597     -1.577007
  H      -4.276461     -0.116442     -0.071231
  H      -5.154677     -1.492815     -0.790043
  H      -5.945962     -0.898753      1.543072
  H      -5.355076     -2.567600      1.423593
  H      -3.732917     -0.180795      2.437898
  H      -4.446673     -1.417677      3.471935
  H      -2.093481     -2.040580      4.308695
  H      -1.073032      0.276864      2.594574
  H      -2.182642      0.366636      3.983338
  H       0.436140      0.686984      4.512723
  H      -0.466620     -0.473412      5.502400
  H       1.489122     -1.068143      3.250759
  H       1.229366     -1.969491      4.744307
  H      -0.291296     -3.380513      3.541382
  H      -0.010121     -2.393245      2.111710
  H      -1.329720     -2.294841      0.605596
  H      -1.936675     -0.668686      0.910623
  H      -9.327194      1.124873      5.071918
  H     -10.214279      0.615350      3.619900
  H     -11.073026      0.809865      5.163936
  H      -9.819765     -1.115218      6.141597
  H     -10.661153     -1.638207      4.677702
  H      -7.691173     -0.867163      4.857114
  H      -8.550820     -1.261737      3.350752
  H      -9.123574     -3.230638      6.485587
  H      -7.477768     -2.550168      6.541815
  H      -6.459455     -4.633166      6.275261
  H      -7.958502     -5.189357      7.024572
  H      -7.494972     -6.543346      4.993774
  H      -8.894893     -5.513606      4.660274
  H      -7.896862     -6.403673      2.387088
  H      -9.976533     -5.363342      2.570455
  H      -9.282809     -3.742792      2.619274
  H      -9.550550     -5.549669      0.148232
  H     -10.140640     -3.882764      0.324495
  H      -7.822871     -3.030571      0.449175
  H      -7.750378     -4.193530     -0.887948
  H      -6.049318     -4.436882      1.278782
  H      -6.720059     -5.869985      0.508117
  H      -6.190660     -2.963690      4.236607
  H      -7.218934     -2.871366      2.809647
  H      -2.424724    -10.837887      9.961925
  H      -1.937527     -9.959075     11.427230
  H      -0.807598    -10.112880     10.065360
  H      -3.458546     -8.529319     10.019785
  H      -1.848454     -7.809935     10.127167
  H      -1.245907     -8.820795      7.904839
  H      -2.848876     -9.559135      7.802806
  H      -4.714219     -8.139884      8.070956
  H      -4.678473     -7.234581      6.544202
  H      -4.203814     -6.048771      9.329403
  H      -5.662716     -5.847125      8.353076
  H      -4.601356     -4.483307      6.748365
  H      -3.872161     -3.939269      8.256557
  H      -2.070541     -3.056895      6.545823
  H      -1.930490     -3.996653      9.349266
  H      -1.961420     -2.356799      8.707389
  H       0.291767     -2.355337      9.550616
  H       0.447624     -4.107568      9.327027
  H       1.736612     -3.197094      7.432747
  H       0.468624     -1.995898      7.102528
  H       0.216447     -5.038041      6.850122
  H      -0.067163     -3.860707      5.559996
  H      -1.969251     -6.010962      8.788410
  H      -0.953798     -6.538401      7.457156
  N      -4.251733     -3.014098      5.092182
  N      -4.498628     -1.992296      5.774123
  H      -4.490363     -2.201014      6.787494
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093700788864
  N      -3.017635     -3.555147      2.492440
  C      -2.766449     -4.462522      1.365830
  C      -2.237052     -5.787955      1.875288
  N      -3.126713     -6.307129      2.932587
  C      -4.341782     -6.957363      2.400966
  C      -5.466857     -6.736785      3.394801
  N      -5.630160     -5.295499      3.666322
  Mo     -3.839137     -4.438338      4.096883
  N      -2.691823     -5.374333      5.481659
  C      -1.698990     -6.283814      4.895433
  C      -2.400707     -7.168973      3.887845
  H      -1.243896     -6.938293      5.648057
  H      -0.868827     -5.732603      4.412789
  H      -3.133292     -7.784054      4.427704
  H      -1.702742     -7.837643      3.350896
  H      -6.381566     -7.187957      2.985984
  H      -5.250843     -7.295823      4.326038
  H      -4.598934     -6.476118      1.448606
  H      -4.156052     -8.030740      2.212187
  H      -2.020229     -4.062712      0.667055
  H      -3.683191     -4.611856      0.765100
  H      -1.247618     -5.624211      2.325600
  H      -2.130215     -6.525239      1.057643
  C      -1.611466     -0.697306     -3.451286
  C      -2.140676     -0.589121     -2.022751
  C      -2.683628     -1.937138     -1.520397
  N      -3.230360     -1.985199     -0.170487
  C      -4.453358     -1.215788      0.011993
  C      -5.046854     -1.513911      1.382243
  C      -4.023603     -1.245243      2.477851
  C      -2.743045     -2.089296      2.289896
  C      -1.680019     -1.690101      3.348827
  C      -1.349340     -0.201292      3.550314
  C      -0.129073     -0.257451      4.476140
  C       0.709229     -1.436180      3.935362
  C      -0.290935     -2.346672      3.174521
  C      -2.240324     -1.737743      0.869920
  C     -10.128438      0.470246      4.709412
  C      -9.844370     -0.992367      5.047176
  C      -8.528506     -1.469566      4.435636
  N      -8.286278     -2.897804      4.598444
  C      -8.133013     -3.276850      6.007536
  C      -7.548809     -4.692800      6.133754
  C      -7.816257     -5.498720      4.869933
  C      -7.065089     -4.868455      3.669088
  C      -7.773503     -5.311204      2.344513
  C      -9.196084     -4.725493      2.132860
  C      -9.332331     -4.566643      0.613584
  C      -7.938036     -4.090199      0.193777
  C      -6.992165     -4.949671      1.047859
  C      -7.131924     -3.330450      3.805229
  C      -1.863491     -9.962256     10.331038
  C      -2.404298     -8.669465      9.723322
  C      -2.302950     -8.678055      8.188066
  N      -2.791833     -7.505104      7.475625
  C      -4.245912     -7.283464      7.561863
  C      -4.572056     -5.985479      8.291517
  C      -3.940357     -4.791454      7.564126
  C      -2.539836     -5.087198      6.946022
  C      -1.609003     -3.855024      7.145039
  C      -1.461917     -3.330470      8.612626
  C       0.050187     -3.183931      8.871184
  C       0.649829     -3.017395      7.471222
  C      -0.156662     -4.020280      6.641686
  C      -1.996825     -6.307205      7.719776
  H      -1.224965      0.265025     -3.816132
  H      -2.403668     -1.023313     -4.143268
  H      -0.793718     -1.432041     -3.516951
  H      -2.938246      0.169751     -1.978082
  H      -1.337225     -0.239075     -1.354418
  H      -3.475703     -2.278630     -2.210512
  H      -1.872419     -2.686602     -1.577823
  H      -4.277348     -0.117290     -0.072698
  H      -5.154873     -1.494119     -0.791556
  H      -5.946972     -0.899758      1.541404
  H      -5.355915     -2.568575      1.422038
  H      -3.734201     -0.181644      2.436855
  H      -4.448512     -1.418447      3.470649
  H      -2.095426     -2.041079      4.308404
  H      -1.074196      0.276019      2.594144
  H      -2.184373      0.365926      3.982526
  H       0.433957      0.686233      4.513399
  H      -0.468945     -0.475047      5.502178
  H       1.486679     -1.067844      3.249569
  H       1.228920     -1.969433      4.743533
  H      -0.293059     -3.381233      3.543349
  H      -0.011504     -2.395996      2.112225
  H      -1.330178     -2.295465      0.605489
  H      -1.937311     -0.669378      0.910501
  H      -9.322613      1.125142      5.075003
  H     -10.208376      0.618332      3.621327
  H     -11.068967      0.812123      5.164390
  H      -9.818935     -1.115592      6.141371
  H     -10.659342     -1.635737      4.675973
  H      -7.688647     -0.868324      4.859089
  H      -8.547300     -1.260791      3.351668
  H      -9.123947     -3.231328      6.485039
  H      -7.477715     -2.551914      6.542251
  H      -6.460659     -4.635708      6.275098
  H      -7.960333     -5.190867      7.023932
  H      -7.497601     -6.544641      4.992574
  H      -8.896338     -5.513287      4.658851
  H      -7.895837     -6.404719      2.386099
  H      -9.976870     -5.366895      2.565694
  H      -9.283700     -3.746147      2.623387
  H      -9.549918     -5.540917      0.142962
  H     -10.137537     -3.874063      0.326752
  H      -7.818247     -3.025872      0.457491
  H      -7.746883     -4.182358     -0.885450
  H      -6.046692     -4.441542      1.279380
  H      -6.724515     -5.869230      0.504295
  H      -6.190074     -2.965402      4.236608
  H      -7.218353     -2.872185      2.809740
  H      -2.421322    -10.837347      9.962584
  H      -1.935666     -9.957762     11.427914
  H      -0.804924    -10.110825     10.066683
  H      -3.457115     -8.529514     10.019659
  H      -1.847669     -7.808811     10.127597
  H      -1.243412     -8.819626      7.905753
  H      -2.845731     -9.559296      7.803253
  H      -4.712194     -8.141618      8.069924
  H      -4.676322     -7.236246      6.543300
  H      -4.204218     -6.050178      9.328634
  H      -5.662756     -5.849715      8.351646
  H      -4.601759     -4.484327      6.747953
  H      -3.873496     -3.940438      8.256548
  H      -2.072442     -3.056398      6.546043
  H      -1.932947     -3.995754      9.349392
  H      -1.963640     -2.355959      8.707342
  H       0.288984     -2.354719      9.552389
  H       0.445380     -4.106778      9.327556
  H       1.734830     -3.194336      7.434400
  H       0.466375     -1.993534      7.104491
  H       0.216084     -5.035677      6.850298
  H      -0.068020     -3.857844      5.560749
  H      -1.969216     -6.010313      8.788554
  H      -0.952924     -6.536915      7.457625
  N      -4.251999     -3.014472      5.092029
  N      -4.499006     -1.992378      5.773525
  H      -4.491084     -2.200365      6.787218
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679048-TzgU/orca E -6346.093700410081
  N      -3.017187     -3.555203      2.492324
  C      -2.766145     -4.462542      1.365662
  C      -2.236903     -5.788077      1.875141
  N      -3.126598     -6.307160      2.932471
  C      -4.341588     -6.957474      2.400820
  C      -5.466781     -6.736780      3.394495
  N      -5.630034     -5.295458      3.665947
  Mo     -3.838955     -4.438388      4.096670
  N      -2.692025     -5.374289      5.481610
  C      -1.699059     -6.283635      4.895519
  C      -2.400518     -7.168833      3.887827
  H      -1.244019     -6.938090      5.648170
  H      -0.868920     -5.732298      4.413074
  H      -3.132994     -7.784022      4.427574
  H      -1.702396     -7.837317      3.350966
  H      -6.381480     -7.187948      2.985634
  H      -5.250884     -7.295773      4.325805
  H      -4.598619     -6.476326      1.448378
  H      -4.155836     -8.030873      2.212176
  H      -2.019828     -4.062774      0.666959
  H      -3.682911     -4.611714      0.764871
  H      -1.247433     -5.624447      2.325448
  H      -2.130176     -6.525417      1.057500
  C      -1.612011     -0.698352     -3.451802
  C      -2.140296     -0.590088     -2.023029
  C      -2.682950     -1.938102     -1.520401
  N      -3.229790     -1.985898     -0.170581
  C      -4.453002     -1.216704      0.011517
  C      -5.046636     -1.514631      1.381693
  C      -4.023596     -1.245562      2.477413
  C      -2.742797     -2.089366      2.289808
  C      -1.680068     -1.689889      3.348900
  C      -1.349848     -0.201066      3.550623
  C      -0.129886     -0.256908      4.476915
  C       0.708884     -1.435327      3.936287
  C      -0.290794     -2.345921      3.174684
  C      -2.239941     -1.738046      0.869891
  C     -10.127831      0.470404      4.710798
  C      -9.844234     -0.992540      5.047435
  C      -8.528376     -1.469596      4.435817
  N      -8.286135     -2.897889      4.598431
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  C      -7.816105     -5.498829      4.869700
  C      -7.064956     -4.868503      3.668835
  C      -7.773273     -5.311326      2.344244
  C      -9.196144     -4.726125      2.133033
  C      -9.332271     -4.564957      0.614045
  C      -7.937944     -4.088164      0.194918
  C      -6.992252     -4.949196      1.047557
  C      -7.131835     -3.330444      3.805041
  C      -1.863063     -9.962069     10.331004
  C      -2.404183     -8.669394      9.723314
  C      -2.303055     -8.677979      8.187988
  N      -2.792074     -7.505029      7.475621
  C      -4.246184     -7.283475      7.561858
  C      -4.572414     -5.985476      8.291453
  C      -3.940755     -4.791470      7.564027
  C      -2.540183     -5.087158      6.946014
  C      -1.609343     -3.854989      7.145018
  C      -1.462028     -3.330586      8.612637
  C       0.050098     -3.183733      8.870903
  C       0.649498     -3.017331      7.470809
  C      -0.157073     -4.020295      6.641445
  C      -1.997172     -6.307119      7.719824
  H      -1.225710      0.263987     -3.816862
  H      -2.404689     -1.024313     -4.143242
  H      -0.794308     -1.433177     -3.517956
  H      -2.937803      0.168835     -1.977940
  H      -1.336437     -0.240093     -1.355239
  H      -3.474914     -2.279966     -2.210489
  H      -1.871519     -2.687435     -1.577524
  H      -4.277238     -0.118191     -0.073373
  H      -5.154338     -1.495366     -0.792070
  H      -5.946845     -0.900539      1.540525
  H      -5.355538     -2.569332      1.421695
  H      -3.734415     -0.181888      2.436332
  H      -4.448624     -1.418720      3.470186
  H      -2.095456     -2.041028      4.308332
  H      -1.074502      0.276296      2.594616
  H      -2.185150      0.365866      3.982574
  H       0.432894      0.686892      4.514498
  H      -0.470022     -0.474633      5.502820
  H       1.486633     -1.066752      3.250922
  H       1.228298     -1.968524      4.744654
  H      -0.292784     -3.380634      3.543020
  H      -0.010988     -2.394671      2.112368
  H      -1.329690     -2.295761      0.605708
  H      -1.937068     -0.669649      0.910320
  H      -9.322069      1.124786      5.077239
  H     -10.207264      0.619376      3.622870
  H     -11.068426      0.812152      5.165655
  H      -9.819148     -1.116616      6.141494
  H     -10.659238     -1.635385      4.675513
  H      -7.688534     -0.868365      4.859385
  H      -8.547202     -1.260659      3.351859
  H      -9.123566     -3.231552      6.485259
  H      -7.477308     -2.552051      6.542238
  H      -6.460351     -4.635843      6.274795
  H      -7.959938     -5.191126      7.023834
  H      -7.497598     -6.544817      4.992230
  H      -8.896193     -5.513300      4.658615
  H      -7.895087     -6.404945      2.385706
  H      -9.976547     -5.368716      2.564580
  H      -9.284608     -3.747720      2.625092
  H      -9.549972     -5.538449      0.141963
  H     -10.137370     -3.871797      0.328248
  H      -7.818001     -3.024286      0.460229
  H      -7.746842     -4.178654     -0.884372
  H      -6.046158     -4.442118      1.279028
  H      -6.725823     -5.868519      0.502875
  H      -6.189943     -2.965382      4.236387
  H      -7.218313     -2.872103      2.809524
  H      -2.420844    -10.837210      9.962663
  H      -1.935035     -9.957574     11.427947
  H      -0.804500    -10.110500     10.066446
  H      -3.456999     -8.529597     10.019794
  H      -1.847640     -7.808676     10.127495
  H      -1.243523     -8.819568      7.905526
  H      -2.845916     -9.559190      7.803226
  H      -4.712417     -8.141618      8.069972
  H      -4.676617     -7.236333      6.543251
  H      -4.204627     -6.050069      9.328632
  H      -5.663149     -5.849788      8.351496
  H      -4.602117     -4.484393      6.747737
  H      -3.873936     -3.940409      8.256390
  H      -2.072857     -3.056297      6.546187
  H      -1.932691     -3.996090      9.349404
  H      -1.963989     -2.356244      8.707599
  H       0.288868     -2.354358      9.551935
  H       0.445527     -4.106421      9.327384
  H       1.734500     -3.194214      7.433850
  H       0.465945     -1.993533      7.103956
  H       0.215701     -5.035664      6.850087
  H      -0.068566     -3.857917      5.560476
  H      -1.969617     -6.010254      8.788612
  H      -0.953269     -6.536770      7.457729
  N      -4.252046     -3.014632      5.091821
  N      -4.497671     -1.992133      5.773077
  H      -4.495161     -2.201056      6.786494
