110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.185363404630
  N      -3.691690     -3.278001      2.098330
  C      -3.755348     -4.170151      0.981116
  C      -2.981395     -5.465076      1.293388
  N      -3.546791     -6.045993      2.503025
  C      -4.779566     -6.760969      2.203473
  C      -5.643094     -6.768772      3.452688
  N      -5.756652     -5.422603      3.973503
  Mo     -4.032073     -4.379169      3.852652
  N      -2.711524     -5.394092      5.034852
  C      -1.801453     -6.132442      4.199451
  C      -2.597859     -6.931152      3.170054
  H      -1.177277     -6.840052      4.757870
  H      -1.102176     -5.459120      3.668166
  H      -3.156499     -7.696502      3.713365
  H      -1.938397     -7.430055      2.444144
  H      -6.611109     -7.211036      3.183288
  H      -5.189662     -7.439066      4.207664
  H      -5.319548     -6.220478      1.425566
  H      -4.573262     -7.780767      1.842424
  H      -3.383612     -3.753024      0.037280
  H      -4.807512     -4.422185      0.811668
  H      -1.937796     -5.206683      1.492246
  H      -3.013627     -6.177394      0.452906
  C       1.508646     -0.043018      1.689624
  C       0.315954     -0.975435      1.892568
  C      -0.627518     -1.120211      0.687147
  C      -1.226814      0.241112      0.312930
  C       0.166899     -1.623309     -0.531344
  C      -1.728603     -2.195381      0.914662
  C      -2.615105     -2.282403      2.187088
  C      -1.785215     -2.704920      3.421209
  C      -3.306661     -0.923378      2.422145
  C      -7.474521     -2.670239      0.859783
  C      -7.350718     -3.858497      1.808582
  C      -8.591722     -4.155456      2.664798
  C      -9.144207     -2.881886      3.316158
  C      -9.710911     -4.720236      1.770468
  C      -8.280764     -5.264476      3.699742
  C      -7.032671     -5.217584      4.645157
  C      -7.269966     -6.324958      5.708798
  C      -7.038952     -3.896560      5.410462
  C      -0.442901     -2.767588      9.992524
  C      -1.126527     -3.353070      8.757737
  C      -0.482649     -4.625685      8.171553
  C      -0.645603     -5.798385      9.139869
  C       1.022476     -4.386337      7.964214
  C      -1.046376     -4.939002      6.760186
  C      -2.469215     -5.507832      6.464582
  C      -3.572631     -4.717422      7.166352
  C      -2.618777     -6.987352      6.892878
  H       1.185447      0.963705      1.439197
  H       2.084549      0.008497      2.612339
  H       2.168513     -0.404126      0.905524
  H       0.700237     -1.963155      2.156727
  H      -0.258001     -0.602291      2.740310
  H      -2.033288      0.118809     -0.407051
  H      -1.614707      0.763535      1.180927
  H      -0.468445      0.870690     -0.147111
  H       0.712884     -2.534048     -0.290514
  H       0.879329     -0.876331     -0.870880
  H      -0.507799     -1.839511     -1.357786
  H      -2.407270     -2.079684      0.065246
  H      -1.237910     -3.167300      0.807485
  H      -1.481302     -1.865564      4.046528
  H      -0.889556     -3.246148      3.122610
  H      -2.427211     -3.387882      4.012156
  H      -4.173251     -1.071997      3.060427
  H      -2.640726     -0.196861      2.880949
  H      -3.667886     -0.527941      1.476615
  H      -6.556560     -2.572021      0.283457
  H      -8.298767     -2.798372      0.160907
  H      -7.624251     -1.743330      1.406349
  H      -6.487929     -3.697078      2.464569
  H      -7.143018     -4.753747      1.215565
  H      -9.666793     -2.282270      2.573831
  H      -9.857498     -3.134483      4.097908
  H      -8.358295     -2.272144      3.746384
  H     -10.582229     -4.976085      2.371033
  H      -9.381203     -5.618028      1.250005
  H     -10.019641     -3.991185      1.025212
  H      -8.229191     -6.200632      3.140060
  H      -9.154466     -5.347495      4.352073
  H      -6.363539     -6.461790      6.295692
  H      -7.533779     -7.277531      5.255962
  H      -8.076601     -6.036105      6.379094
  H      -8.041356     -3.684015      5.771060
  H      -6.377622     -3.968359      6.268970
  H      -6.712543     -3.101033      4.754247
  H      -0.349943     -3.509558     10.781301
  H       0.545117     -2.379684      9.759575
  H      -1.041752     -1.943554     10.377165
  H      -1.143290     -2.583564      7.981408
  H      -2.156672     -3.576813      9.029316
  H      -0.323344     -6.725674      8.672861
  H      -1.678808     -5.906269      9.456922
  H      -0.036139     -5.643006     10.027754
  H       1.486307     -5.258458      7.506601
  H       1.524280     -4.205021      8.910594
  H       1.189798     -3.531148      7.311942
  H      -0.343715     -5.640481      6.303954
  H      -0.978858     -4.012426      6.179085
  H      -3.679883     -5.019361      8.204741
  H      -3.355285     -3.655890      7.124629
  H      -4.499249     -4.925247      6.631994
  H      -3.497404     -7.397120      6.395494
  H      -1.755631     -7.587244      6.614367
  H      -2.760375     -7.081159      7.964312
  N      -5.164401     -2.682503      4.465886
  H      -5.724737     -2.080416      3.852542
  H      -5.242946     -2.327299      5.425228
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.214512942166
  N      -3.640508     -3.228916      2.112662
  C      -3.739891     -4.125260      0.987886
  C      -2.990943     -5.436203      1.289869
  N      -3.564166     -6.005994      2.513689
  C      -4.815503     -6.692572      2.219642
  C      -5.658589     -6.680883      3.469807
  N      -5.761556     -5.332466      4.009628
  Mo     -3.991953     -4.311319      3.870231
  N      -2.698815     -5.362339      5.034106
  C      -1.806835     -6.140298      4.199263
  C      -2.630079     -6.922490      3.182949
  H      -1.200559     -6.860886      4.763052
  H      -1.089101     -5.491578      3.661540
  H      -3.210871     -7.669949      3.732460
  H      -1.988673     -7.445099      2.456272
  H      -6.636271     -7.105025      3.203922
  H      -5.212237     -7.362169      4.219807
  H      -5.350618     -6.141798      1.441936
  H      -4.631855     -7.717048      1.858298
  H      -3.369613     -3.713930      0.040249
  H      -4.801596     -4.354174      0.828223
  H      -1.937028     -5.202470      1.477850
  H      -3.048150     -6.149613      0.450304
  C       1.635353     -0.112697      1.619874
  C       0.421668     -1.017030      1.842891
  C      -0.542201     -1.146788      0.648229
  C      -1.115392      0.228922      0.273352
  C       0.223981     -1.677044     -0.578930
  C      -1.665482     -2.196334      0.896876
  C      -2.533681     -2.250775      2.183141
  C      -1.698254     -2.680364      3.409930
  C      -3.191691     -0.874555      2.421262
  C      -7.655007     -2.467891      1.028162
  C      -7.436780     -3.710005      1.891553
  C      -8.674918     -4.222777      2.650129
  C      -9.409681     -3.077236      3.364290
  C      -9.670650     -4.840121      1.648686
  C      -8.288124     -5.374073      3.618609
  C      -7.108601     -5.275707      4.647952
  C      -7.254035     -6.483497      5.614931
  C      -7.356511     -4.056420      5.522595
  C      -0.384792     -2.720970      9.972324
  C      -1.077361     -3.306460      8.739496
  C      -0.465732     -4.608953      8.177531
  C      -0.670789     -5.762743      9.165664
  C       1.048766     -4.417098      7.976234
  C      -1.028216     -4.928441      6.765263
  C      -2.467155     -5.459532      6.473836
  C      -3.552575     -4.619747      7.156014
  C      -2.662528     -6.927644      6.925449
  H       1.333385      0.904963      1.366473
  H       2.227401     -0.068319      2.537536
  H       2.280360     -0.493686      0.826412
  H       0.786488     -2.016213      2.109470
  H      -0.135027     -0.625016      2.699333
  H      -1.937501      0.122320     -0.438627
  H      -1.481808      0.769201      1.145965
  H      -0.345913      0.840745     -0.201814
  H       0.753815     -2.603372     -0.339431
  H       0.952345     -0.946677     -0.934405
  H      -0.469260     -1.882955     -1.398921
  H      -2.355165     -2.071520      0.053392
  H      -1.197083     -3.183389      0.788643
  H      -1.367977     -1.844567      4.030573
  H      -0.817231     -3.248067      3.104669
  H      -2.345328     -3.347690      4.015473
  H      -4.052999     -0.997533      3.078201
  H      -2.499827     -0.158381      2.866975
  H      -3.560325     -0.474568      1.475152
  H      -6.724311     -2.212302      0.514425
  H      -8.423809     -2.631603      0.269415
  H      -7.945164     -1.608685      1.635258
  H      -6.634452     -3.502907      2.607781
  H      -7.089662     -4.526054      1.244260
  H      -9.964907     -2.479085      2.638417
  H     -10.129024     -3.475843      4.083542
  H      -8.724392     -2.413595      3.890071
  H     -10.538213     -5.246700      2.175518
  H      -9.205883     -5.650929      1.080842
  H     -10.029031     -4.090715      0.939979
  H      -8.097375     -6.252267      2.990966
  H      -9.182786     -5.609043      4.207267
  H      -6.362463     -6.557576      6.243031
  H      -7.378107     -7.426850      5.079378
  H      -8.123184     -6.344058      6.260147
  H      -8.406562     -4.030523      5.820039
  H      -6.748478     -4.114185      6.426182
  H      -7.121114     -3.161678      4.972157
  H      -0.318553     -3.454691     10.778145
  H       0.620443     -2.364700      9.741612
  H      -0.962498     -1.870070     10.342143
  H      -1.066541     -2.547317      7.947261
  H      -2.119917     -3.495788      9.006339
  H      -0.371393     -6.711916      8.716193
  H      -1.713432     -5.837124      9.479270
  H      -0.061443     -5.610359     10.059262
  H       1.491708     -5.313614      7.534275
  H       1.551748     -4.234031      8.926767
  H       1.247906     -3.574335      7.308483
  H      -0.341242     -5.659977      6.323504
  H      -0.928474     -4.011391      6.167832
  H      -3.674575     -4.898278      8.202896
  H      -3.305676     -3.559891      7.096430
  H      -4.489741     -4.807153      6.624105
  H      -3.554332     -7.324165      6.431248
  H      -1.812915     -7.560382      6.660865
  H      -2.810777     -6.996689      8.001756
  N      -5.001537     -2.588124      4.519366
  H      -5.538066     -1.953965      3.921639
  H      -5.035906     -2.237753      5.480613
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.235323608079
  N      -3.616253     -3.266635      2.120462
  C      -3.719490     -4.145861      0.965999
  C      -2.950480     -5.442677      1.238666
  N      -3.521631     -6.033908      2.470291
  C      -4.783749     -6.727437      2.170076
  C      -5.613100     -6.733015      3.425061
  N      -5.730165     -5.375390      3.990616
  Mo     -3.968434     -4.343715      3.867214
  N      -2.681440     -5.403062      4.993015
  C      -1.761385     -6.178107      4.160209
  C      -2.571845     -6.960746      3.139814
  H      -1.155130     -6.892950      4.734760
  H      -1.040650     -5.521385      3.636573
  H      -3.154280     -7.717244      3.681242
  H      -1.927762     -7.475263      2.408168
  H      -6.585730     -7.162360      3.161681
  H      -5.158157     -7.420438      4.164325
  H      -5.326861     -6.171685      1.395870
  H      -4.591413     -7.746609      1.796121
  H      -3.361186     -3.706252      0.025836
  H      -4.783067     -4.384261      0.805887
  H      -1.894269     -5.200897      1.424124
  H      -3.004931     -6.150234      0.392478
  C       1.638439     -0.095867      1.591264
  C       0.430415     -1.010670      1.823837
  C      -0.545816     -1.148691      0.634467
  C      -1.134703      0.226331      0.263655
  C       0.211904     -1.678241     -0.601106
  C      -1.659219     -2.209809      0.894681
  C      -2.510175     -2.260575      2.190989
  C      -1.659517     -2.675075      3.415700
  C      -3.182205     -0.890973      2.436528
  C      -7.666668     -2.443815      1.029972
  C      -7.448642     -3.689830      1.893845
  C      -8.673786     -4.181515      2.695773
  C      -9.362536     -3.015747      3.433368
  C      -9.711724     -4.782077      1.724803
  C      -8.285021     -5.347842      3.655046
  C      -7.082211     -5.293338      4.667927
  C      -7.234810     -6.504777      5.633819
  C      -7.271657     -4.072126      5.566697
  C      -0.509501     -2.677465      9.960096
  C      -1.168443     -3.285024      8.715574
  C      -0.528421     -4.590151      8.180353
  C      -0.741809     -5.737679      9.181336
  C       0.989633     -4.382957      8.004607
  C      -1.055967     -4.931767      6.756776
  C      -2.485372     -5.479901      6.448767
  C      -3.600032     -4.631503      7.087892
  C      -2.675424     -6.946715      6.908031
  H       1.328722      0.926877      1.338459
  H       2.243714     -0.044357      2.506853
  H       2.284976     -0.471452      0.787414
  H       0.804344     -2.013275      2.090781
  H      -0.125235     -0.622978      2.690953
  H      -1.966647      0.114600     -0.446576
  H      -1.502236      0.770242      1.142293
  H      -0.370357      0.848687     -0.219705
  H       0.752868     -2.607345     -0.365501
  H       0.937029     -0.940859     -0.967754
  H      -0.491246     -1.890607     -1.420110
  H      -2.360324     -2.095896      0.053030
  H      -1.180573     -3.197755      0.782880
  H      -1.336695     -1.837173      4.042776
  H      -0.774759     -3.245700      3.109186
  H      -2.287311     -3.350913      4.035400
  H      -4.029979     -1.015129      3.118236
  H      -2.485749     -0.164196      2.870840
  H      -3.573182     -0.492972      1.491393
  H      -6.742055     -2.202493      0.484883
  H      -8.463617     -2.591250      0.288184
  H      -7.925575     -1.570652      1.643746
  H      -6.621132     -3.496857      2.585452
  H      -7.130450     -4.519105      1.238450
  H      -9.928594     -2.399438      2.721887
  H     -10.074020     -3.398387      4.178859
  H      -8.646171     -2.361049      3.944213
  H     -10.577357     -5.173450      2.279447
  H      -9.277176     -5.608211      1.142170
  H     -10.079547     -4.023107      1.020971
  H      -8.140140     -6.230379      3.014121
  H      -9.172717     -5.565767      4.268673
  H      -6.329008     -6.604369      6.249144
  H      -7.400042     -7.451546      5.105209
  H      -8.090528     -6.337207      6.298926
  H      -8.317011     -4.027641      5.895122
  H      -6.636595     -4.150017      6.460037
  H      -7.032363     -3.157912      5.030704
  H      -0.452352     -3.403663     10.782835
  H       0.503665     -2.311160      9.750527
  H      -1.104795     -1.823543     10.311894
  H      -1.150641     -2.532528      7.909045
  H      -2.221226     -3.482598      8.958711
  H      -0.418877     -6.696445      8.751819
  H      -1.795973     -5.825159      9.478220
  H      -0.151413     -5.565768     10.091244
  H       1.454551     -5.285067      7.580540
  H       1.475199     -4.179958      8.967321
  H       1.196437     -3.541209      7.326208
  H      -0.348740     -5.664375      6.335614
  H      -0.950165     -4.016895      6.148477
  H      -3.742377     -4.886033      8.143326
  H      -3.369619     -3.561243      7.010323
  H      -4.537798     -4.836958      6.549251
  H      -3.558765     -7.365153      6.403050
  H      -1.808890     -7.576811      6.666640
  H      -2.841731     -7.002428      7.987894
  N      -4.901003     -2.673691      4.597669
  H      -5.440041     -2.017264      4.035953
  H      -4.905607     -2.364568      5.571947
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.248911752874
  N      -3.612125     -3.296455      2.152007
  C      -3.720110     -4.157539      0.973188
  C      -2.942096     -5.447603      1.217774
  N      -3.512375     -6.053025      2.450763
  C      -4.788340     -6.742801      2.146078
  C      -5.611633     -6.755658      3.404159
  N      -5.720449     -5.394378      3.981852
  Mo     -3.971624     -4.361201      3.883737
  N      -2.689253     -5.425581      4.965471
  C      -1.752658     -6.203771      4.138643
  C      -2.556373     -6.988676      3.118611
  H      -1.149160     -6.910295      4.727775
  H      -1.029844     -5.542576      3.626293
  H      -3.143483     -7.748001      3.652466
  H      -1.914699     -7.499225      2.382260
  H      -6.592885     -7.174285      3.147457
  H      -5.161503     -7.449306      4.139551
  H      -5.328034     -6.177581      1.374985
  H      -4.597529     -7.758363      1.761615
  H      -3.371981     -3.691745      0.042763
  H      -4.784549     -4.394813      0.813646
  H      -1.884845     -5.208204      1.403527
  H      -2.997830     -6.149367      0.366800
  C       1.620738     -0.069932      1.573249
  C       0.423043     -0.994106      1.822076
  C      -0.564490     -1.146041      0.641831
  C      -1.168429      0.223502      0.270521
  C       0.185707     -1.675951     -0.598491
  C      -1.667485     -2.217384      0.916127
  C      -2.504812     -2.265349      2.219020
  C      -1.642527     -2.660260      3.441522
  C      -3.189794     -0.904915      2.467863
  C      -7.636207     -2.473564      0.990961
  C      -7.422261     -3.704815      1.877025
  C      -8.644668     -4.166373      2.703996
  C      -9.304734     -2.976090      3.430781
  C      -9.701858     -4.769296      1.755946
  C      -8.264421     -5.323841      3.677518
  C      -7.063184     -5.277226      4.682848
  C      -7.223984     -6.485403      5.646560
  C      -7.210147     -4.043841      5.579792
  C      -0.558037     -2.663310      9.936986
  C      -1.209884     -3.277714      8.692070
  C      -0.562585     -4.584523      8.165208
  C      -0.774521     -5.727627      9.173420
  C       0.955452     -4.372095      7.991826
  C      -1.083285     -4.935184      6.739517
  C      -2.509220     -5.489020      6.433726
  C      -3.629421     -4.638449      7.058843
  C      -2.695694     -6.953353      6.891735
  H       1.302352      0.951908      1.317845
  H       2.238896     -0.005946      2.481570
  H       2.264821     -0.441280      0.762494
  H       0.806494     -1.994383      2.091970
  H      -0.128220     -0.609221      2.695398
  H      -2.006586      0.103648     -0.434404
  H      -1.535655      0.771973      1.149005
  H      -0.412373      0.852309     -0.221708
  H       0.736921     -2.602015     -0.364809
  H       0.903839     -0.934599     -0.976937
  H      -0.523255     -1.897603     -1.412874
  H      -2.374804     -2.114666      0.077089
  H      -1.179674     -3.202214      0.803382
  H      -1.327973     -1.818104      4.068459
  H      -0.755403     -3.231386      3.136799
  H      -2.246858     -3.339196      4.078820
  H      -4.023955     -1.027922      3.168447
  H      -2.492103     -0.170480      2.891400
  H      -3.597489     -0.509479      1.526996
  H      -6.716568     -2.250262      0.427273
  H      -8.445153     -2.622233      0.259454
  H      -7.878829     -1.582380      1.589391
  H      -6.582371     -3.510878      2.555614
  H      -7.118390     -4.552689      1.235073
  H      -9.868890     -2.358392      2.716098
  H     -10.016030     -3.332141      4.192772
  H      -8.572582     -2.322415      3.926106
  H     -10.569554     -5.139261      2.326015
  H      -9.284907     -5.613749      1.183091
  H     -10.068503     -4.017238      1.040968
  H      -8.140881     -6.219427      3.046070
  H      -9.150090     -5.522960      4.303745
  H      -6.314388     -6.600843      6.256325
  H      -7.413419     -7.433904      5.124525
  H      -8.072240     -6.298417      6.319052
  H      -8.250882     -3.983858      5.925011
  H      -6.562048     -4.122579      6.465990
  H      -6.969004     -3.120714      5.049290
  H      -0.501317     -3.384914     10.766778
  H       0.457899     -2.295386      9.733178
  H      -1.154721     -1.807033     10.286428
  H      -1.193338     -2.529705      7.878686
  H      -2.265777     -3.476286      8.928486
  H      -0.444931     -6.691155      8.754193
  H      -1.830458     -5.821608      9.470580
  H      -0.187818     -5.546934     10.086280
  H       1.426861     -5.276303      7.574313
  H       1.439396     -4.159475      8.955575
  H       1.163952     -3.532355      7.307881
  H      -0.371348     -5.668506      6.323005
  H      -0.975675     -4.021790      6.127144
  H      -3.771633     -4.882747      8.118641
  H      -3.409173     -3.564349      6.973987
  H      -4.574617     -4.848573      6.532255
  H      -3.577051     -7.382708      6.388809
  H      -1.823165     -7.579933      6.654689
  H      -2.862778     -7.004641      7.973672
  N      -4.807729     -2.753879      4.694154
  H      -5.346642     -2.068357      4.169225
  H      -4.775676     -2.487253      5.680076
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.257405046686
  N      -3.609046     -3.328255      2.184825
  C      -3.715643     -4.176380      0.991792
  C      -2.935287     -5.463130      1.224031
  N      -3.508880     -6.072587      2.453959
  C      -4.788318     -6.760621      2.144680
  C      -5.616876     -6.768170      3.398385
  N      -5.725524     -5.401768      3.966680
  Mo     -3.992242     -4.365977      3.904720
  N      -2.710362     -5.428052      4.958445
  C      -1.760182     -6.208300      4.143974
  C      -2.553228     -7.004989      3.127372
  H      -1.160602     -6.901350      4.752223
  H      -1.036903     -5.543417      3.639400
  H      -3.142878     -7.765166      3.656807
  H      -1.909902     -7.513589      2.391505
  H      -6.601443     -7.180992      3.144580
  H      -5.176493     -7.457419      4.142780
  H      -5.318387     -6.195438      1.367913
  H      -4.594807     -7.776455      1.762498
  H      -3.370776     -3.691223      0.071131
  H      -4.779350     -4.409626      0.828705
  H      -1.878829     -5.226833      1.415100
  H      -2.988592     -6.164693      0.372931
  C       1.592890     -0.038090      1.574441
  C       0.407103     -0.971689      1.836428
  C      -0.579908     -1.149772      0.659482
  C      -1.199878      0.207074      0.271445
  C       0.175180     -1.687301     -0.573852
  C      -1.671235     -2.231190      0.946770
  C      -2.508860     -2.270137      2.247114
  C      -1.641973     -2.631693      3.475717
  C      -3.216721     -0.920749      2.476760
  C      -7.627749     -2.502925      0.927012
  C      -7.415164     -3.715256      1.836603
  C      -8.633774     -4.150500      2.683016
  C      -9.270063     -2.941564      3.397744
  C      -9.706262     -4.754527      1.754212
  C      -8.261992     -5.297225      3.670529
  C      -7.064324     -5.250764      4.673443
  C      -7.237401     -6.447169      5.645580
  C      -7.189751     -4.004143      5.553374
  C      -0.551374     -2.679508      9.933460
  C      -1.212422     -3.288590      8.692683
  C      -0.559942     -4.584791      8.145335
  C      -0.744266     -5.737493      9.146815
  C       0.952374     -4.354860      7.950316
  C      -1.098410     -4.927994      6.723829
  C      -2.522582     -5.492130      6.436816
  C      -3.635511     -4.661314      7.086464
  C      -2.690446     -6.961010      6.877445
  H       1.265393      0.977455      1.306269
  H       2.213855      0.046383      2.478941
  H       2.240721     -0.409709      0.766969
  H       0.799805     -1.964163      2.120058
  H      -0.147255     -0.584969      2.706415
  H      -2.035156      0.069797     -0.433394
  H      -1.576284      0.763435      1.140740
  H      -0.451418      0.839934     -0.226705
  H       0.735737     -2.604707     -0.329867
  H       0.886102     -0.944706     -0.962756
  H      -0.530278     -1.926187     -1.386095
  H      -2.374242     -2.147810      0.103071
  H      -1.170707     -3.210358      0.847242
  H      -1.342966     -1.775608      4.091237
  H      -0.747846     -3.198936      3.183908
  H      -2.223695     -3.307037      4.134072
  H      -4.040890     -1.038300      3.189733
  H      -2.526852     -0.169788      2.883894
  H      -3.636483     -0.542659      1.534631
  H      -6.713658     -2.296492      0.348841
  H      -8.444136     -2.658436      0.205481
  H      -7.859270     -1.596531      1.506277
  H      -6.566773     -3.515690      2.504148
  H      -7.120264     -4.578822      1.211891
  H      -9.830147     -2.323523      2.680548
  H      -9.980710     -3.274664      4.170432
  H      -8.526343     -2.291318      3.880259
  H     -10.574313     -5.104799      2.335619
  H      -9.305097     -5.613073      1.191808
  H     -10.070744     -4.010308      1.030355
  H      -8.155656     -6.204787      3.054476
  H      -9.148465     -5.477130      4.302244
  H      -6.331090     -6.569299      6.258257
  H      -7.440880     -7.398279      5.134726
  H      -8.083623     -6.242765      6.316095
  H      -8.228489     -3.936732      5.903832
  H      -6.538893     -4.072262      6.437255
  H      -6.952916     -3.079958      5.021530
  H      -0.477008     -3.405810     10.757455
  H       0.459249     -2.301522      9.722844
  H      -1.148504     -1.831051     10.300278
  H      -1.215671     -2.535249      7.884176
  H      -2.264052     -3.497674      8.937742
  H      -0.409460     -6.694880      8.718438
  H      -1.793668     -5.848416      9.460136
  H      -0.147430     -5.557043     10.052917
  H       1.427524     -5.250468      7.519602
  H       1.449721     -4.142703      8.907071
  H       1.143239     -3.508457      7.269870
  H      -0.386448     -5.650250      6.289740
  H      -1.006111     -4.007976      6.119916
  H      -3.746931     -4.913825      8.148165
  H      -3.433058     -3.584299      7.007540
  H      -4.595135     -4.879048      6.592634
  H      -3.576473     -7.395619      6.388545
  H      -1.816267     -7.575801      6.618821
  H      -2.836084     -7.025622      7.961912
  N      -4.746433     -2.808565      4.774500
  H      -5.283840     -2.099812      4.277503
  H      -4.687802     -2.572862      5.767077
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.263107593513
  N      -3.610456     -3.346317      2.227117
  C      -3.727577     -4.179830      1.024279
  C      -2.955505     -5.472075      1.245674
  N      -3.528295     -6.081950      2.473255
  C      -4.809251     -6.765934      2.167615
  C      -5.642235     -6.759442      3.418113
  N      -5.747515     -5.387536      3.965493
  Mo     -4.025188     -4.353644      3.936292
  N      -2.737358     -5.417840      4.968322
  C      -1.784372     -6.200903      4.158281
  C      -2.574562     -7.007986      3.148887
  H      -1.187171     -6.883409      4.778527
  H      -1.062655     -5.535136      3.653767
  H      -3.162506     -7.768206      3.679629
  H      -1.932619     -7.516224      2.411441
  H      -6.630893     -7.165936      3.168327
  H      -5.212084     -7.440621      4.175372
  H      -5.331969     -6.204642      1.383799
  H      -4.617715     -7.785291      1.793309
  H      -3.383986     -3.680503      0.111636
  H      -4.793071     -4.401028      0.861320
  H      -1.897741     -5.244015      1.436780
  H      -3.014497     -6.173031      0.394450
  C       1.571553     -0.012881      1.577509
  C       0.393999     -0.950463      1.854193
  C      -0.596178     -1.148324      0.683844
  C      -1.227163      0.198498      0.283090
  C       0.158040     -1.694553     -0.545530
  C      -1.679951     -2.235152      0.984811
  C      -2.520294     -2.265155      2.282428
  C      -1.647869     -2.594309      3.515502
  C      -3.250681     -0.926530      2.490105
  C      -7.605625     -2.563154      0.832329
  C      -7.400681     -3.741326      1.785143
  C      -8.628503     -4.153725      2.628446
  C      -9.269902     -2.927125      3.305342
  C      -9.692317     -4.778126      1.703763
  C      -8.269850     -5.276997      3.645571
  C      -7.087697     -5.210510      4.663128
  C      -7.273940     -6.389809      5.652031
  C      -7.213708     -3.946609      5.513160
  C      -0.483692     -2.720942      9.944291
  C      -1.169140     -3.312914      8.710389
  C      -0.524059     -4.596703      8.126344
  C      -0.674428     -5.765629      9.112820
  C       0.980411     -4.352700      7.895597
  C      -1.096266     -4.921412      6.713391
  C      -2.523116     -5.491496      6.453133
  C      -3.619871     -4.681492      7.141891
  C      -2.674119     -6.967276      6.873739
  H       1.238208      0.997584      1.299735
  H       2.196775      0.086301      2.476926
  H       2.218519     -0.386966      0.771233
  H       0.792278     -1.936774      2.148466
  H      -0.159208     -0.560735      2.722610
  H      -2.061005      0.048275     -0.419824
  H      -1.608329      0.760817      1.145643
  H      -0.484917      0.833117     -0.220921
  H       0.723377     -2.606224     -0.294459
  H       0.864186     -0.953684     -0.944593
  H      -0.547402     -1.944833     -1.353467
  H      -2.377394     -2.166805      0.136469
  H      -1.170709     -3.210259      0.898500
  H      -1.361106     -1.720692      4.111822
  H      -0.747029     -3.156417      3.235633
  H      -2.209153     -3.260301      4.197310
  H      -4.062812     -1.037299      3.217654
  H      -2.568928     -0.156637      2.874462
  H      -3.685922     -0.571029      1.547156
  H      -6.686694     -2.372258      0.258046
  H      -8.411470     -2.746093      0.106349
  H      -7.848856     -1.638046      1.374823
  H      -6.561286     -3.516887      2.457796
  H      -7.090644     -4.623946      1.196374
  H      -9.817031     -2.323035      2.567477
  H      -9.992430     -3.238848      4.074996
  H      -8.532432     -2.268338      3.783843
  H     -10.567438     -5.112060      2.283005
  H      -9.287634     -5.650855      1.167744
  H     -10.047935     -4.052527      0.958018
  H      -8.159255     -6.200406      3.055179
  H      -9.166340     -5.441512      4.267192
  H      -6.377520     -6.504761      6.279226
  H      -7.474873     -7.347508      5.154190
  H      -8.127851     -6.174425      6.308927
  H      -8.253514     -3.879159      5.859952
  H      -6.567145     -3.991207      6.400247
  H      -6.986930     -3.027974      4.968987
  H      -0.388150     -3.458289     10.755332
  H       0.520842     -2.336790      9.719012
  H      -1.073606     -1.880561     10.338694
  H      -1.195805     -2.548107      7.913772
  H      -2.214265     -3.529187      8.973418
  H      -0.341992     -6.713312      8.663201
  H      -1.713779     -5.891927      9.450502
  H      -0.058145     -5.594447     10.006980
  H       1.451018     -5.237954      7.440852
  H       1.501378     -4.148953      8.840913
  H       1.147890     -3.496148      7.222852
  H      -0.390189     -5.630354      6.251583
  H      -1.023421     -3.991430      6.123626
  H      -3.687234     -4.944723      8.204318
  H      -3.432474     -3.602536      7.070957
  H      -4.596592     -4.907357      6.689155
  H      -3.572659     -7.399003      6.407428
  H      -1.806355     -7.574962      6.582499
  H      -2.785793     -7.049079      7.960802
  N      -4.710826     -2.821248      4.863475
  H      -5.249266     -2.093258      4.392651
  H      -4.630039     -2.609148      5.859846
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.270722907653
  N      -3.593601     -3.368640      2.256808
  C      -3.724638     -4.186841      1.046518
  C      -2.965805     -5.488363      1.259625
  N      -3.538341     -6.098645      2.483365
  C      -4.817318     -6.779936      2.182737
  C      -5.654832     -6.756538      3.430276
  N      -5.760142     -5.379010      3.952898
  Mo     -4.047070     -4.346305      3.952909
  N      -2.750892     -5.410605      4.974354
  C      -1.797875     -6.195720      4.166048
  C      -2.586373     -7.013654      3.163337
  H      -1.200997     -6.869563      4.793403
  H      -1.079468     -5.529756      3.657498
  H      -3.169352     -7.774438      3.698246
  H      -1.943553     -7.521905      2.426302
  H      -6.644565     -7.162667      3.184810
  H      -5.230395     -7.425903      4.200922
  H      -5.335198     -6.226416      1.390552
  H      -4.628196     -7.804310      1.820205
  H      -3.378526     -3.677123      0.141286
  H      -4.792167     -4.394102      0.882717
  H      -1.906423     -5.269047      1.450128
  H      -3.031799     -6.186924      0.406995
  C       1.559320      0.016507      1.564044
  C       0.392936     -0.928457      1.856633
  C      -0.601855     -1.147289      0.695045
  C      -1.248417      0.188156      0.285065
  C       0.150430     -1.698292     -0.532945
  C      -1.675178     -2.241889      1.009830
  C      -2.518931     -2.266456      2.305132
  C      -1.640207     -2.563314      3.540775
  C      -3.274984     -0.941098      2.490442
  C      -7.614145     -2.594782      0.768136
  C      -7.406637     -3.748230      1.748493
  C      -8.634314     -4.150431      2.594916
  C      -9.272922     -2.917200      3.260150
  C      -9.700242     -4.781934      1.677631
  C      -8.278728     -5.263483      3.622833
  C      -7.100876     -5.185384      4.644843
  C      -7.292910     -6.350809      5.648016
  C      -7.227311     -3.909608      5.469334
  C      -0.451160     -2.756750      9.966938
  C      -1.145353     -3.334182      8.732468
  C      -0.502015     -4.606727      8.123246
  C      -0.632343     -5.789417      9.094205
  C       0.997184     -4.349939      7.875362
  C      -1.090754     -4.916355      6.713678
  C      -2.517360     -5.492197      6.463993
  C      -3.606487     -4.697089      7.174625
  C      -2.660652     -6.972257      6.873338
  H       1.215916      1.020809      1.278908
  H       2.189128      0.130014      2.457766
  H       2.204456     -0.358060      0.757473
  H       0.800392     -1.907620      2.159256
  H      -0.158499     -0.537634      2.724679
  H      -2.081390      0.023379     -0.414443
  H      -1.634173      0.752495      1.143345
  H      -0.515243      0.827496     -0.224877
  H       0.722949     -2.603169     -0.277300
  H       0.849090     -0.956602     -0.941635
  H      -0.556272     -1.959819     -1.335185
  H      -2.367416     -2.187923      0.157278
  H      -1.156324     -3.212293      0.936133
  H      -1.364438     -1.669569      4.111752
  H      -0.731686     -3.116509      3.270132
  H      -2.181967     -3.217199      4.246481
  H      -4.074018     -1.048092      3.232877
  H      -2.604361     -0.149513      2.848640
  H      -3.728340     -0.612972      1.546700
  H      -6.695066     -2.412227      0.192439
  H      -8.415463     -2.800139      0.044308
  H      -7.865616     -1.658768      1.286050
  H      -6.571472     -3.503249      2.420181
  H      -7.085462     -4.641602      1.184113
  H      -9.815325     -2.315894      2.517572
  H      -9.998204     -3.221262      4.029169
  H      -8.535144     -2.258486      3.736685
  H     -10.575046     -5.107567      2.260594
  H      -9.298623     -5.660762      1.150869
  H     -10.055443     -4.064373      0.925170
  H      -8.169501     -6.195076      3.047807
  H      -9.179668     -5.418839      4.239936
  H      -6.401961     -6.457423      6.283071
  H      -7.490951     -7.313124      5.159592
  H      -8.150932     -6.130170      6.297104
  H      -8.266095     -3.844752      5.819748
  H      -6.578521     -3.932301      6.354316
  H      -7.016165     -2.998554      4.908174
  H      -0.346661     -3.503621     10.767065
  H       0.550241     -2.367931      9.738844
  H      -1.038771     -1.923463     10.377609
  H      -1.183403     -2.559253      7.946905
  H      -2.187340     -3.556172      9.000765
  H      -0.297640     -6.727613      8.628454
  H      -1.665927     -5.928794      9.441479
  H      -0.008302     -5.626291      9.983720
  H       1.467743     -5.225932      7.404649
  H       1.529631     -4.152752      8.814942
  H       1.149224     -3.485171      7.210798
  H      -0.384948     -5.613121      6.236121
  H      -1.030177     -3.978466      6.136761
  H      -3.642405     -4.964205      8.237170
  H      -3.430384     -3.617092      7.108006
  H      -4.592884     -4.933713      6.749381
  H      -3.568481     -7.399332      6.422921
  H      -1.800111     -7.579563      6.564597
  H      -2.750486     -7.062853      7.961256
  N      -4.678024     -2.820809      4.935749
  H      -5.214152     -2.074602      4.488703
  H      -4.580030     -2.626074      5.933799
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.265821007845
  N      -3.593656     -3.324494      2.265181
  C      -3.704397     -4.176569      1.038298
  C      -2.952252     -5.489928      1.280679
  N      -3.547269     -6.099156      2.518537
  C      -4.837444     -6.794938      2.206458
  C      -5.706775     -6.762399      3.447312
  N      -5.822300     -5.353465      3.971830
  Mo     -4.091368     -4.291265      4.000234
  N      -2.774559     -5.378189      5.050556
  C      -1.801295     -6.189220      4.238963
  C      -2.588095     -7.014817      3.224796
  H      -1.211140     -6.863816      4.873914
  H      -1.076083     -5.529116      3.731752
  H      -3.176848     -7.771886      3.759476
  H      -1.935808     -7.527966      2.499426
  H      -6.691053     -7.171836      3.184474
  H      -5.295701     -7.426753      4.229618
  H      -5.344237     -6.247130      1.402063
  H      -4.643290     -7.822388      1.855463
  H      -3.341838     -3.679647      0.132376
  H      -4.770180     -4.386585      0.858617
  H      -1.895093     -5.269337      1.485087
  H      -3.007024     -6.195778      0.433253
  C       1.563838      0.081157      1.494004
  C       0.401193     -0.861767      1.811288
  C      -0.588606     -1.121625      0.653078
  C      -1.241594      0.197861      0.200331
  C       0.171048     -1.705435     -0.555600
  C      -1.656796     -2.212505      0.997309
  C      -2.505138     -2.201842      2.290766
  C      -1.617295     -2.449900      3.543627
  C      -3.271953     -0.876112      2.435690
  C      -7.630232     -2.610107      0.720407
  C      -7.435126     -3.753277      1.716713
  C      -8.682321     -4.171958      2.527800
  C      -9.364148     -2.943738      3.161487
  C      -9.708554     -4.830049      1.584137
  C      -8.337834     -5.273188      3.575461
  C      -7.192127     -5.175720      4.633615
  C      -7.399705     -6.339573      5.636486
  C      -7.356329     -3.896676      5.454621
  C      -0.305465     -2.855670     10.049569
  C      -1.045146     -3.399340      8.824993
  C      -0.429756     -4.659831      8.163266
  C      -0.533324     -5.865564      9.110246
  C       1.061971     -4.404337      7.870422
  C      -1.067825     -4.931813      6.766594
  C      -2.504318     -5.494177      6.548786
  C      -3.564647     -4.712567      7.327960
  C      -2.649091     -6.982948      6.923376
  H       1.214924      1.074924      1.177273
  H       2.189852      0.225159      2.386865
  H       2.214396     -0.314467      0.700842
  H       0.813605     -1.829670      2.144998
  H      -0.155834     -0.447281      2.665723
  H      -2.071811      0.006880     -0.497150
  H      -1.633724      0.786002      1.040589
  H      -0.509738      0.826052     -0.326693
  H       0.748209     -2.599615     -0.270536
  H       0.867300     -0.971571     -0.984177
  H      -0.532078     -1.995286     -1.352414
  H      -2.346845     -2.188490      0.140790
  H      -1.132449     -3.182744      0.955353
  H      -1.347469     -1.535461      4.084537
  H      -0.703812     -3.002810      3.286763
  H      -2.160185     -3.097859      4.279654
  H      -4.072002     -0.968152      3.179265
  H      -2.608068     -0.068456      2.771293
  H      -3.726216     -0.581312      1.480130
  H      -6.694606     -2.415246      0.174215
  H      -8.403945     -2.835119     -0.028344
  H      -7.915134     -1.674494      1.223470
  H      -6.627475     -3.487019      2.412621
  H      -7.079279     -4.645767      1.169946
  H      -9.893642     -2.359371      2.395242
  H     -10.108694     -3.254147      3.910590
  H      -8.653913     -2.266822      3.654537
  H     -10.595079     -5.166953      2.144182
  H      -9.275152     -5.706323      1.076843
  H     -10.053785     -4.124438      0.814696
  H      -8.195361     -6.206521      3.007219
  H      -9.254279     -5.440117      4.166875
  H      -6.525054     -6.432562      6.297349
  H      -7.572623     -7.307457      5.147944
  H      -8.278926     -6.124966      6.259546
  H      -8.404873     -3.841324      5.776999
  H      -6.731105     -3.910294      6.357547
  H      -7.137593     -2.984115      4.894600
  H      -0.178067     -3.623399     10.827575
  H       0.690403     -2.465929      9.796480
  H      -0.874678     -2.029388     10.500361
  H      -1.105422     -2.604365      8.060115
  H      -2.079155     -3.623028      9.123702
  H      -0.219551     -6.794501      8.610532
  H      -1.556102     -6.008307      9.489464
  H       0.122121     -5.726329      9.982011
  H       1.511523     -5.271562      7.362523
  H       1.627268     -4.232667      8.796584
  H       1.196154     -3.523720      7.221521
  H      -0.381607     -5.620737      6.247723
  H      -1.021352     -3.979443      6.211219
  H      -3.561821     -5.013364      8.382810
  H      -3.383028     -3.631440      7.289202
  H      -4.568932     -4.928639      6.934944
  H      -3.574949     -7.389593      6.489039
  H      -1.803375     -7.590192      6.572431
  H      -2.707214     -7.100712      8.011399
  N      -4.747083     -2.747489      4.961520
  H      -5.284681     -2.001052      4.505826
  H      -4.662585     -2.539042      5.961782
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.270530449783
  N      -3.575893     -3.359299      2.280297
  C      -3.703055     -4.194708      1.050318
  C      -2.960100     -5.513574      1.281821
  N      -3.549466     -6.123449      2.515187
  C      -4.834846     -6.818211      2.211859
  C      -5.702229     -6.771287      3.451528
  N      -5.823438     -5.359745      3.943933
  Mo     -4.101867     -4.304494      3.995325
  N      -2.782354     -5.385895      5.039196
  C      -1.807132     -6.188137      4.229694
  C      -2.589862     -7.025156      3.222324
  H      -1.213464     -6.853368      4.868400
  H      -1.089307     -5.522716      3.719435
  H      -3.170962     -7.785056      3.760749
  H      -1.935497     -7.534948      2.496234
  H      -6.685721     -7.187678      3.198233
  H      -5.288915     -7.417816      4.247118
  H      -5.340839     -6.279524      1.401286
  H      -4.641569     -7.849949      1.872567
  H      -3.341486     -3.688330      0.149904
  H      -4.770927     -4.393230      0.874586
  H      -1.901402     -5.299299      1.482802
  H      -3.023022     -6.216672      0.432822
  C       1.563770      0.077586      1.506517
  C       0.407339     -0.870443      1.826603
  C      -0.588968     -1.128301      0.674673
  C      -1.250413      0.189644      0.233261
  C       0.164830     -1.702850     -0.541645
  C      -1.652133     -2.225502      1.017646
  C      -2.505016     -2.222101      2.307866
  C      -1.615978     -2.457705      3.559878
  C      -3.294934     -0.911560      2.446418
  C      -7.641375     -2.609068      0.697109
  C      -7.441043     -3.741051      1.703574
  C      -8.683166     -4.155579      2.522582
  C      -9.349010     -2.927268      3.170515
  C      -9.724086     -4.800661      1.586168
  C      -8.337168     -5.263265      3.561084
  C      -7.185262     -5.169657      4.612710
  C      -7.392621     -6.329663      5.619193
  C      -7.337523     -3.887655      5.423719
  C      -0.319898     -2.846482     10.042302
  C      -1.053934     -3.390750      8.815917
  C      -0.430074     -4.643749      8.148791
  C      -0.518438     -5.852948      9.091012
  C       1.057365     -4.372318      7.850689
  C      -1.070336     -4.918529      6.753841
  C      -2.501951     -5.495182      6.539341
  C      -3.566581     -4.719931      7.312322
  C      -2.639300     -6.983461      6.920609
  H       1.209915      1.071311      1.197939
  H       2.195438      0.218707      2.394956
  H       2.209524     -0.310445      0.706815
  H       0.823996     -1.837888      2.153482
  H      -0.145015     -0.464291      2.686930
  H      -2.080133     -0.000809     -0.463620
  H      -1.644422      0.768311      1.078159
  H      -0.524195      0.826488     -0.289689
  H       0.743633     -2.597811     -0.266121
  H       0.857877     -0.966211     -0.968650
  H      -0.541511     -1.987202     -1.336434
  H      -2.336564     -2.201869      0.157699
  H      -1.122997     -3.192419      0.976122
  H      -1.352834     -1.533145      4.086263
  H      -0.698196     -3.003871      3.306604
  H      -2.143703     -3.096393      4.308060
  H      -4.077989     -1.005151      3.207677
  H      -2.640746     -0.087052      2.757970
  H      -3.771699     -0.637273      1.496416
  H      -6.708956     -2.418530      0.145135
  H      -8.416979     -2.843537     -0.045528
  H      -7.926399     -1.669258      1.190274
  H      -6.631398     -3.466411      2.394731
  H      -7.082688     -4.637341      1.166800
  H      -9.876147     -2.329962      2.413805
  H     -10.092005     -3.237857      3.919803
  H      -8.629881     -2.263289      3.666716
  H     -10.606955     -5.132721      2.153127
  H      -9.303654     -5.677499      1.070778
  H     -10.071648     -4.089489      0.824229
  H      -8.204280     -6.196752      2.993760
  H      -9.252545     -5.426520      4.154537
  H      -6.518113     -6.422455      6.278868
  H      -7.568440     -7.296629      5.131632
  H      -8.269981     -6.114829      6.243926
  H      -8.379198     -3.838508      5.768248
  H      -6.694538     -3.888547      6.312963
  H      -7.143567     -2.978402      4.851421
  H      -0.189625     -3.614957     10.817875
  H       0.673894     -2.451340      9.792634
  H      -0.893735     -2.025084     10.494304
  H      -1.119934     -2.593961      8.054327
  H      -2.086656     -3.621096      9.111576
  H      -0.193470     -6.775554      8.588557
  H      -1.538320     -6.009567      9.469762
  H       0.134755     -5.709042      9.962811
  H       1.514413     -5.233788      7.341426
  H       1.624174     -4.194182      8.773861
  H       1.178990     -3.490835      7.201995
  H      -0.377701     -5.597793      6.233626
  H      -1.034512     -3.964805      6.201682
  H      -3.543467     -5.002418      8.371387
  H      -3.402729     -3.637713      7.256733
  H      -4.572163     -4.961906      6.938066
  H      -3.569723     -7.392898      6.501131
  H      -1.797945     -7.592425      6.565987
  H      -2.683294     -7.096402      8.009243
  N      -4.713085     -2.766387      5.001993
  H      -5.256844     -2.011445      4.567859
  H      -4.608349     -2.569351      6.001785
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.274060287805
  N      -3.574580     -3.360162      2.325280
  C      -3.738795     -4.169676      1.089583
  C      -3.008124     -5.497984      1.290513
  N      -3.579305     -6.115627      2.522871
  C      -4.865863     -6.802798      2.235703
  C      -5.717997     -6.748748      3.482209
  N      -5.830669     -5.339661      3.961651
  Mo     -4.110151     -4.299487      4.019367
  N      -2.784960     -5.386816      5.037344
  C      -1.821230     -6.177992      4.212593
  C      -2.613744     -7.013866      3.214092
  H      -1.217623     -6.842975      4.841083
  H      -1.114288     -5.506537      3.695484
  H      -3.184944     -7.777671      3.757553
  H      -1.966546     -7.519135      2.478204
  H      -6.705627     -7.162314      3.240799
  H      -5.298869     -7.390310      4.278349
  H      -5.378050     -6.263670      1.429105
  H      -4.682133     -7.836589      1.896894
  H      -3.385786     -3.651917      0.192416
  H      -4.812339     -4.351024      0.930687
  H      -1.943786     -5.296748      1.474389
  H      -3.094355     -6.189634      0.434272
  C       1.572150      0.056118      1.500181
  C       0.415377     -0.886334      1.834017
  C      -0.609632     -1.119864      0.702521
  C      -1.271886      0.208593      0.296188
  C       0.111141     -1.681390     -0.539622
  C      -1.673837     -2.215058      1.051323
  C      -2.512102     -2.220059      2.350921
  C      -1.610120     -2.461341      3.589262
  C      -3.307839     -0.916533      2.505150
  C      -7.605544     -2.702035      0.607676
  C      -7.411473     -3.778452      1.674187
  C      -8.666952     -4.177581      2.479915
  C      -9.357082     -2.935399      3.073525
  C      -9.683510     -4.860867      1.543804
  C      -8.333845     -5.250750      3.558175
  C      -7.193065     -5.126445      4.619304
  C      -7.411684     -6.254779      5.658825
  C      -7.346278     -3.821443      5.388181
  C      -0.292098     -2.866762     10.038440
  C      -1.028666     -3.401837      8.809843
  C      -0.410104     -4.652966      8.134459
  C      -0.491991     -5.865561      9.072297
  C       1.075088     -4.379995      7.826941
  C      -1.059469     -4.922492      6.742461
  C      -2.490947     -5.500664      6.534380
  C      -3.552472     -4.728316      7.311738
  C      -2.627679     -6.989660      6.912611
  H       1.220070      1.057221      1.214349
  H       2.225825      0.178861      2.375272
  H       2.195380     -0.325403      0.679799
  H       0.830379     -1.861778      2.138383
  H      -0.113085     -0.488393      2.712840
  H      -2.115555      0.034488     -0.388044
  H      -1.646862      0.774435      1.158201
  H      -0.552348      0.850982     -0.229160
  H       0.685707     -2.587150     -0.292239
  H       0.802933     -0.945023     -0.968980
  H      -0.615324     -1.943966     -1.323621
  H      -2.366939     -2.178584      0.198802
  H      -1.150943     -3.184648      0.994614
  H      -1.338633     -1.533874      4.106466
  H      -0.695495     -3.006614      3.323335
  H      -2.122281     -3.093559      4.346863
  H      -4.064456     -1.009801      3.293043
  H      -2.650401     -0.084788      2.789799
  H      -3.816573     -0.651392      1.569160
  H      -6.662408     -2.520132      0.071272
  H      -8.355950     -2.989228     -0.142149
  H      -7.922173     -1.744920      1.045077
  H      -6.626576     -3.452845      2.372443
  H      -7.019308     -4.692539      1.194197
  H      -9.870254     -2.365819      2.286482
  H     -10.115650     -3.229226      3.813851
  H      -8.655429     -2.250637      3.565866
  H     -10.574482     -5.182862      2.103713
  H      -9.245762     -5.749684      1.064691
  H     -10.022158     -4.177278      0.753325
  H      -8.193617     -6.202259      3.023604
  H      -9.257660     -5.396314      4.143271
  H      -6.544928     -6.327039      6.331158
  H      -7.582753     -7.235656      5.198611
  H      -8.295875     -6.022218      6.267382
  H      -8.387571     -3.765301      5.733731
  H      -6.701613     -3.791240      6.275329
  H      -7.159727     -2.930819      4.785712
  H      -0.165950     -3.639272     10.810636
  H       0.703940     -2.476027      9.790866
  H      -0.861565     -2.044345     10.493964
  H      -1.092961     -2.600620      8.052725
  H      -2.062375     -3.629179      9.104444
  H      -0.166862     -6.785504      8.565118
  H      -1.509886     -6.025910      9.454494
  H       0.164088     -5.723605      9.942233
  H       1.529829     -5.240560      7.314180
  H       1.647846     -4.201699      8.746382
  H       1.191262     -3.497919      7.178110
  H      -0.367684     -5.596884      6.215358
  H      -1.029168     -3.965901      6.195248
  H      -3.513543     -5.003161      8.372459
  H      -3.395771     -3.645444      7.249248
  H      -4.560936     -4.980717      6.951894
  H      -3.567035     -7.393309      6.508059
  H      -1.795147     -7.602747      6.545024
  H      -2.654317     -7.105015      8.001569
  N      -4.669523     -2.773950      5.074810
  H      -5.236680     -2.018531      4.675115
  H      -4.512359     -2.580976      6.067213
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.276644864889
  N      -3.546444     -3.381758      2.328764
  C      -3.729815     -4.176545      1.093239
  C      -3.006057     -5.507553      1.281258
  N      -3.567660     -6.125668      2.512424
  C      -4.847666     -6.817698      2.233409
  C      -5.695173     -6.753670      3.479388
  N      -5.815169     -5.344364      3.936665
  Mo     -4.103203     -4.306431      4.005717
  N      -2.776407     -5.382117      5.021895
  C      -1.810418     -6.159845      4.196942
  C      -2.595874     -7.007730      3.205269
  H      -1.197010     -6.816498      4.824620
  H      -1.114550     -5.480606      3.675326
  H      -3.157380     -7.774742      3.754214
  H      -1.943932     -7.510543      2.471701
  H      -6.680683     -7.177821      3.248308
  H      -5.267016     -7.379885      4.282663
  H      -5.362830     -6.287901      1.422400
  H      -4.662656     -7.854588      1.904563
  H      -3.378742     -3.654264      0.198017
  H      -4.805605     -4.349592      0.941972
  H      -1.938930     -5.312411      1.454941
  H      -3.104427     -6.194181      0.422416
  C       1.596982      0.029776      1.477176
  C       0.439125     -0.907906      1.820196
  C      -0.601015     -1.129843      0.700418
  C      -1.264547      0.202982      0.311637
  C       0.102062     -1.684238     -0.555004
  C      -1.664294     -2.225185      1.052607
  C      -2.499688     -2.233668      2.354063
  C      -1.594609     -2.465987      3.588710
  C      -3.307843     -0.939335      2.507707
  C      -7.658607     -2.667561      0.623960
  C      -7.436502     -3.742892      1.685870
  C      -8.678182     -4.169553      2.497785
  C      -9.377223     -2.944422      3.115740
  C      -9.696749     -4.851848      1.563211
  C      -8.321935     -5.252512      3.558389
  C      -7.168777     -5.126313      4.605640
  C      -7.377481     -6.247258      5.654430
  C      -7.308393     -3.814651      5.363891
  C      -0.353011     -2.863745     10.056887
  C      -1.067971     -3.395432      8.814227
  C      -0.434970     -4.640944      8.142049
  C      -0.516392     -5.856211      9.076030
  C       1.050824     -4.356173      7.848569
  C      -1.069768     -4.910645      6.743102
  C      -2.492631     -5.501445      6.518886
  C      -3.568002     -4.747396      7.293533
  C      -2.617749     -6.993938      6.884569
  H       1.247072      1.034451      1.201688
  H       2.262131      0.143490      2.344702
  H       2.207555     -0.350396      0.646826
  H       0.852000     -1.887305      2.114655
  H      -0.075948     -0.512092      2.707766
  H      -2.113946      0.036263     -0.367200
  H      -1.631672      0.761190      1.181758
  H      -0.548460      0.849309     -0.213492
  H       0.672898     -2.596270     -0.322825
  H       0.794174     -0.948434     -0.984590
  H      -0.634760     -1.933794     -1.333433
  H      -2.358725     -2.185849      0.201286
  H      -1.142572     -3.195220      0.992898
  H      -1.322854     -1.530491      4.091389
  H      -0.678480     -3.008155      3.321934
  H      -2.096921     -3.088763      4.354872
  H      -4.044018     -1.030088      3.315165
  H      -2.654205     -0.095767      2.764587
  H      -3.840756     -0.693750      1.579669
  H      -6.722471     -2.464496      0.083015
  H      -8.407042     -2.968128     -0.122356
  H      -7.992514     -1.718798      1.066443
  H      -6.654765     -3.401912      2.380983
  H      -7.027980     -4.647593      1.202029
  H      -9.900952     -2.367578      2.341169
  H     -10.128144     -3.258428      3.855459
  H      -8.679636     -2.260563      3.614983
  H     -10.575794     -5.194782      2.129290
  H      -9.253345     -5.727015      1.064503
  H     -10.055046     -4.160841      0.788207
  H      -8.181668     -6.198060      3.013777
  H      -9.237255     -5.411236      4.153336
  H      -6.506328     -6.311436      6.321729
  H      -7.547430     -7.231751      5.201452
  H      -8.258683     -6.014564      6.267201
  H      -8.343388     -3.755053      5.727509
  H      -6.647382     -3.774491      6.237899
  H      -7.134661     -2.930666      4.746950
  H      -0.239186     -3.638758     10.828375
  H       0.646646     -2.471220      9.827681
  H      -0.931082     -2.043525     10.505305
  H      -1.123087     -2.590702      8.060129
  H      -2.105685     -3.626730      9.090985
  H      -0.176763     -6.771774      8.570568
  H      -1.537005     -6.026802      9.445995
  H       0.128012     -5.710138      9.953905
  H       1.517505     -5.213219      7.340869
  H       1.613319     -4.172560      8.773197
  H       1.165668     -3.473633      7.200254
  H      -0.365721     -5.574328      6.218748
  H      -1.044800     -3.950805      6.201583
  H      -3.530009     -5.027879      8.352943
  H      -3.422557     -3.662815      7.240673
  H      -4.571312     -5.009693      6.927107
  H      -3.556546     -7.399190      6.480777
  H      -1.783143     -7.599761      6.509804
  H      -2.639457     -7.118031      7.972669
  N      -4.640528     -2.788222      5.081015
  H      -5.225276     -2.038388      4.698697
  H      -4.433609     -2.579497      6.059837
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.278492268055
  N      -3.531987     -3.387293      2.343266
  C      -3.751426     -4.166967      1.110078
  C      -3.036568     -5.503267      1.276234
  N      -3.576038     -6.121132      2.513594
  C      -4.853093     -6.818001      2.255552
  C      -5.685016     -6.743464      3.508730
  N      -5.805180     -5.333276      3.946456
  Mo     -4.095995     -4.300630      4.009519
  N      -2.763050     -5.369235      5.013459
  C      -1.802350     -6.130555      4.176266
  C      -2.590491     -6.988747      3.197783
  H      -1.171025     -6.780241      4.793238
  H      -1.123947     -5.441949      3.644109
  H      -3.137376     -7.758961      3.757175
  H      -1.940882     -7.489200      2.460336
  H      -6.670842     -7.175552      3.294741
  H      -5.242859     -7.356723      4.314378
  H      -5.378685     -6.296854      1.445233
  H      -4.670919     -7.857946      1.934627
  H      -3.411184     -3.642490      0.212021
  H      -4.831756     -4.329024      0.979116
  H      -1.963982     -5.317982      1.425500
  H      -3.160234     -6.183642      0.415732
  C       1.601125      0.018582      1.432645
  C       0.442953     -0.913230      1.791128
  C      -0.616582     -1.125355      0.687743
  C      -1.282619      0.211387      0.317093
  C       0.063552     -1.674219     -0.582869
  C      -1.676646     -2.220637      1.049901
  C      -2.497642     -2.234675      2.360889
  C      -1.578680     -2.463462      3.583202
  C      -3.311848     -0.946665      2.526163
  C      -7.631950     -2.703647      0.599638
  C      -7.413448     -3.755856      1.685478
  C      -8.660492     -4.174858      2.493000
  C      -9.365676     -2.943636      3.092330
  C      -9.672307     -4.869957      1.560482
  C      -8.308690     -5.243812      3.568794
  C      -7.155921     -5.102178      4.614292
  C      -7.366125     -6.201156      5.685225
  C      -7.290899     -3.773957      5.343120
  C      -0.401046     -2.904095     10.102648
  C      -1.095981     -3.418688      8.841335
  C      -0.449013     -4.650800      8.157915
  C      -0.527805     -5.878813      9.075294
  C       1.036636     -4.350748      7.878812
  C      -1.072040     -4.905918      6.750694
  C      -2.487246     -5.506282      6.507695
  C      -3.575239     -4.775182      7.286583
  C      -2.600781     -7.004547      6.852794
  H       1.252860      1.026411      1.166369
  H       2.280579      0.124866      2.290045
  H       2.195874     -0.362612      0.591292
  H       0.854439     -1.896222      2.076023
  H      -0.055192     -0.517108      2.688309
  H      -2.140739      0.050806     -0.352326
  H      -1.637914      0.763830      1.195790
  H      -0.571878      0.860367     -0.212236
  H       0.631980     -2.591785     -0.366639
  H       0.753862     -0.939189     -1.016833
  H      -0.686746     -1.912628     -1.351983
  H      -2.380104     -2.176732      0.206163
  H      -1.157212     -3.191465      0.981161
  H      -1.297571     -1.522375      4.070468
  H      -0.665904     -3.006179      3.306025
  H      -2.068430     -3.076849      4.360149
  H      -4.018786     -1.034677      3.360014
  H      -2.657198     -0.094678      2.750112
  H      -3.877466     -0.717483      1.613241
  H      -6.691212     -2.503218      0.065726
  H      -8.369061     -3.025569     -0.149035
  H      -7.978884     -1.749325      1.019802
  H      -6.642109     -3.393326      2.382041
  H      -6.992441     -4.667224      1.225403
  H      -9.882016     -2.374883      2.306773
  H     -10.123897     -3.250644      3.827741
  H      -8.673104     -2.254428      3.591364
  H     -10.551664     -5.211348      2.127124
  H      -9.223606     -5.747977      1.071205
  H     -10.031200     -4.187602      0.778062
  H      -8.168212     -6.196828      3.037523
  H      -9.225051     -5.393179      4.164608
  H      -6.497296     -6.248692      6.357106
  H      -7.530798     -7.195394      5.251628
  H      -8.250563     -5.958785      6.289632
  H      -8.324390     -3.703535      5.709396
  H      -6.625033     -3.713884      6.211878
  H      -7.118518     -2.906280      4.702316
  H      -0.298784     -3.690049     10.864721
  H       0.601763     -2.507524      9.894728
  H      -0.987179     -2.090710     10.553214
  H      -1.143374     -2.602005      8.099486
  H      -2.136815     -3.657681      9.099487
  H      -0.174698     -6.784441      8.561029
  H      -1.550395     -6.063634      9.433240
  H       0.106851     -5.738042      9.961163
  H       1.514637     -5.199063      7.366814
  H       1.590373     -4.171036      8.809600
  H       1.148641     -3.461167      7.239520
  H      -0.357461     -5.554100      6.220987
  H      -1.053034     -3.937624      6.224001
  H      -3.539867     -5.071688      8.341864
  H      -3.439421     -3.688901      7.253476
  H      -4.573517     -5.040493      6.909143
  H      -3.540401     -7.408624      6.449523
  H      -1.765540     -7.601175      6.464914
  H      -2.614830     -7.143565      7.939346
  N      -4.604724     -2.786808      5.102957
  H      -5.215670     -2.047525      4.744472
  H      -4.344238     -2.562279      6.064451
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.279769204813
  N      -3.505670     -3.393211      2.349790
  C      -3.753860     -4.158949      1.118242
  C      -3.050721     -5.501795      1.267657
  N      -3.574451     -6.118032      2.509969
  C      -4.848557     -6.819574      2.267146
  C      -5.670161     -6.735514      3.525017
  N      -5.790775     -5.324174      3.946725
  Mo     -4.083058     -4.296265      4.007016
  N      -2.748575     -5.358781      5.005151
  C      -1.790191     -6.104007      4.158260
  C      -2.577994     -6.972679      3.189831
  H      -1.141620     -6.745842      4.765685
  H      -1.128570     -5.406032      3.617387
  H      -3.113014     -7.745163      3.757653
  H      -1.928401     -7.471601      2.451211
  H      -6.655854     -7.174316      3.324589
  H      -5.217001     -7.338066      4.332691
  H      -5.381053     -6.306138      1.456178
  H      -4.668013     -7.862157      1.953843
  H      -3.418646     -3.633555      0.218624
  H      -4.837420     -4.309067      1.001122
  H      -1.973579     -5.328150      1.396393
  H      -3.197051     -6.176339      0.406202
  C       1.608813      0.020792      1.384925
  C       0.452874     -0.907182      1.760851
  C      -0.616073     -1.128168      0.668356
  C      -1.288858      0.204585      0.295648
  C       0.054136     -1.681904     -0.605626
  C      -1.669936     -2.224823      1.044504
  C      -2.481696     -2.238280      2.361817
  C      -1.554042     -2.463065      3.576630
  C      -3.299726     -0.953901      2.531202
  C      -7.652269     -2.700452      0.601758
  C      -7.419204     -3.739872      1.696923
  C      -8.660874     -4.174086      2.503970
  C      -9.383988     -2.951386      3.100158
  C      -9.663158     -4.883610      1.572274
  C      -8.295484     -5.237288      3.581332
  C      -7.136463     -5.084682      4.618827
  C      -7.341991     -6.169111      5.704411
  C      -7.262630     -3.746085      5.330033
  C      -0.466562     -2.940203     10.149083
  C      -1.138928     -3.442026      8.870314
  C      -0.471766     -4.657735      8.177371
  C      -0.541996     -5.897444      9.079489
  C       1.012135     -4.335773      7.913696
  C      -1.080630     -4.901675      6.761649
  C      -2.486213     -5.514666      6.496536
  C      -3.591325     -4.808510      7.274973
  C      -2.585659     -7.018801      6.820112
  H       1.258740      1.026380      1.112754
  H       2.294801      0.133819      2.236177
  H       2.196439     -0.368427      0.542359
  H       0.866159     -1.887881      2.050885
  H      -0.037397     -0.502680      2.658581
  H      -2.149611      0.037658     -0.368750
  H      -1.641780      0.759506      1.173678
  H      -0.583047      0.853734     -0.240027
  H       0.624498     -2.598370     -0.390028
  H       0.740877     -0.948296     -1.047484
  H      -0.701994     -1.923548     -1.367953
  H      -2.379510     -2.185855      0.205607
  H      -1.148972     -3.194918      0.976120
  H      -1.264007     -1.517007      4.048901
  H      -0.644739     -3.008544      3.293694
  H      -2.036741     -3.066517      4.362605
  H      -3.981384     -1.035512      3.386595
  H      -2.644566     -0.094875      2.723402
  H      -3.892224     -0.742910      1.630772
  H      -6.712736     -2.486806      0.070927
  H      -8.379765     -3.041852     -0.147596
  H      -8.018454     -1.749729      1.013523
  H      -6.657233     -3.356533      2.393013
  H      -6.980598     -4.647472      1.246529
  H      -9.904986     -2.390609      2.311967
  H     -10.140869     -3.267786      3.832911
  H      -8.702678     -2.252399      3.600618
  H     -10.535178     -5.239905      2.140987
  H      -9.201826     -5.753573      1.080297
  H     -10.035188     -4.205823      0.792093
  H      -8.152013     -6.191014      3.052139
  H      -9.207024     -5.390690      4.183337
  H      -6.472159     -6.204255      6.375672
  H      -7.502724     -7.169697      5.284131
  H      -8.226650     -5.922029      6.306541
  H      -8.293179     -3.665322      5.701985
  H      -6.589139     -3.675816      6.191810
  H      -7.090464     -2.890161      4.672876
  H      -0.371786     -3.735707     10.902061
  H       0.536911     -2.535153      9.961959
  H      -1.064672     -2.136233     10.600711
  H      -1.183227     -2.614643      8.140231
  H      -2.180995     -3.693876      9.110248
  H      -0.171734     -6.791810      8.557736
  H      -1.565132     -6.100296      9.425885
  H       0.082623     -5.758122      9.972619
  H       1.505789     -5.173476      7.399171
  H       1.555410     -4.156233      8.850646
  H       1.117364     -3.439767      7.282375
  H      -0.353444     -5.532940      6.228484
  H      -1.069000     -3.925855      6.248554
  H      -3.563646     -5.122423      8.325459
  H      -3.467653     -3.720740      7.262935
  H      -4.581989     -5.076874      6.880763
  H      -3.523442     -7.423855      6.413659
  H      -1.747075     -7.603397      6.421510
  H      -2.595441     -7.173293      7.904526
  N      -4.571580     -2.784613      5.112016
  H      -5.201932     -2.053747      4.772267
  H      -4.253862     -2.535960      6.049679
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.280690548813
  N      -3.491206     -3.402228      2.359680
  C      -3.770513     -4.156134      1.131020
  C      -3.078378     -5.505507      1.263197
  N      -3.583758     -6.119829      2.512586
  C      -4.855472     -6.826987      2.287480
  C      -5.665177     -6.733743      3.551376
  N      -5.785143     -5.320543      3.958843
  Mo     -4.077305     -4.296203      4.011532
  N      -2.738501     -5.351840      5.001756
  C      -1.784569     -6.081665      4.142164
  C      -2.574418     -6.961961      3.186524
  H      -1.115486     -6.713762      4.737985
  H      -1.142733     -5.374652      3.589500
  H      -3.096225     -7.736030      3.764609
  H      -1.926799     -7.460051      2.445497
  H      -6.650914     -7.178286      3.364880
  H      -5.201000     -7.327006      4.359786
  H      -5.396414     -6.321454      1.476817
  H      -4.676467     -7.872031      1.981490
  H      -3.443558     -3.631064      0.228127
  H      -4.857295     -4.295510      1.030721
  H      -1.996867     -5.343300      1.368228
  H      -3.249465     -6.174691      0.402179
  C       1.605686      0.017183      1.359974
  C       0.449726     -0.907902      1.743849
  C      -0.627158     -1.127109      0.658710
  C      -1.303248      0.206090      0.293185
  C       0.033366     -1.678247     -0.621719
  C      -1.677543     -2.224877      1.040652
  C      -2.478854     -2.242950      2.364906
  C      -1.538895     -2.463517      3.569647
  C      -3.301689     -0.963317      2.543674
  C      -7.621415     -2.717884      0.591839
  C      -7.397475     -3.747865      1.698052
  C      -8.644918     -4.172263      2.501008
  C      -9.365676     -2.943357      3.087942
  C      -9.646078     -4.883084      1.569034
  C      -8.287791     -5.229459      3.586725
  C      -7.131112     -5.069972      4.625525
  C      -7.344195     -6.137789      5.725383
  C      -7.253855     -3.719390      5.314608
  C      -0.510890     -2.969762     10.181358
  C      -1.168120     -3.461901      8.890723
  C      -0.482053     -4.659732      8.185495
  C      -0.535552     -5.910328      9.073656
  C       0.997419     -4.313097      7.927710
  C      -1.085285     -4.895259      6.765871
  C      -2.481997     -5.522538      6.488958
  C      -3.600205     -4.839655      7.270889
  C      -2.562981     -7.031140      6.796610
  H       1.255879      1.023209      1.088794
  H       2.296655      0.129344      2.207368
  H       2.187280     -0.374745      0.514467
  H       0.862619     -1.889402      2.031872
  H      -0.033739     -0.501221      2.644527
  H      -2.166638      0.039797     -0.368108
  H      -1.653134      0.758031      1.174427
  H      -0.600358      0.857673     -0.243575
  H       0.603550     -2.596428     -0.412573
  H       0.718543     -0.944349     -1.065688
  H      -0.728374     -1.916238     -1.379714
  H      -2.393255     -2.183793      0.207184
  H      -1.157397     -3.195172      0.966684
  H      -1.238892     -1.512982      4.026733
  H      -0.633739     -3.011502      3.278034
  H      -2.012795     -3.058002      4.365438
  H      -3.956047     -1.042179      3.420619
  H      -2.647895     -0.097177      2.705729
  H      -3.922471     -0.768971      1.658516
  H      -6.677365     -2.509145      0.067006
  H      -8.343085     -3.065467     -0.160359
  H      -7.990142     -1.763604      0.993155
  H      -6.639553     -3.358043      2.395507
  H      -6.957603     -4.660525      1.259671
  H      -9.877648     -2.382791      2.293621
  H     -10.129991     -3.253309      3.815867
  H      -8.684399     -2.246048      3.591242
  H     -10.518889     -5.237314      2.137965
  H      -9.184965     -5.754690      1.079421
  H     -10.016871     -4.206700      0.786955
  H      -8.145581     -6.187282      3.064646
  H      -9.201238     -5.374748      4.187791
  H      -6.478977     -6.162952      6.402948
  H      -7.501103     -7.144632      5.318562
  H      -8.233086     -5.882223      6.317768
  H      -8.284557     -3.627016      5.683242
  H      -6.579572     -3.636991      6.174550
  H      -7.076573     -2.877218      4.640117
  H      -0.415761     -3.773739     10.925306
  H       0.490506     -2.553598     10.007600
  H      -1.120210     -2.176534     10.637136
  H      -1.217216     -2.624913      8.171839
  H      -2.208724     -3.729541      9.119907
  H      -0.150254     -6.792962      8.542717
  H      -1.556479     -6.132522      9.415093
  H       0.084694     -5.770965      9.969872
  H       1.505196     -5.139608      7.408682
  H       1.535706     -4.131586      8.867244
  H       1.089922     -3.411295      7.302553
  H      -0.348714     -5.510010      6.225791
  H      -1.085389     -3.913172      6.264238
  H      -3.573895     -5.167728      8.317220
  H      -3.491145     -3.750543      7.275049
  H      -4.585003     -5.112835      6.866306
  H      -3.500877     -7.440068      6.394191
  H      -1.722745     -7.603452      6.383722
  H      -2.561134     -7.197344      7.879391
  N      -4.544763     -2.785812      5.127410
  H      -5.202008     -2.068607      4.812325
  H      -4.173428     -2.514254      6.038494
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.281392074954
  N      -3.464551     -3.408628      2.366809
  C      -3.768191     -4.151131      1.140035
  C      -3.091195     -5.508423      1.260560
  N      -3.586535     -6.118935      2.514821
  C      -4.856833     -6.828921      2.302113
  C      -5.658618     -6.725953      3.569807
  N      -5.776150     -5.310855      3.964925
  Mo     -4.066861     -4.291561      4.013556
  N      -2.727968     -5.341816      5.001104
  C      -1.778211     -6.060208      4.131851
  C      -2.569412     -6.951136      3.187448
  H      -1.091905     -6.682796      4.718500
  H      -1.153008     -5.347015      3.568478
  H      -3.082397     -7.724386      3.774548
  H      -1.922784     -7.451077      2.446761
  H      -6.644976     -7.173595      3.394609
  H      -5.187017     -7.312122      4.379206
  H      -5.402227     -6.329597      1.490405
  H      -4.680138     -7.876474      2.003438
  H      -3.442758     -3.627507      0.235546
  H      -4.857240     -4.277840      1.049502
  H      -2.006201     -5.360023      1.347939
  H      -3.283681     -6.172530      0.400231
  C       1.607946      0.029995      1.313347
  C       0.456335     -0.893061      1.715473
  C      -0.629435     -1.123612      0.641570
  C      -1.314178      0.204595      0.273685
  C       0.022378     -1.678670     -0.641758
  C      -1.672020     -2.224387      1.036999
  C      -2.464906     -2.244538      2.367336
  C      -1.515721     -2.460298      3.564967
  C      -3.294213     -0.970165      2.552251
  C      -7.627878     -2.729692      0.580459
  C      -7.397750     -3.743831      1.700015
  C      -8.643085     -4.171219      2.503795
  C      -9.375150     -2.943837      3.080587
  C      -9.637499     -4.895455      1.575118
  C      -8.279661     -5.219401      3.596474
  C      -7.119661     -5.050749      4.630832
  C      -7.333966     -6.104674      5.742880
  C      -7.234027     -3.690917      5.303514
  C      -0.556240     -3.010770     10.224253
  C      -1.199221     -3.488962      8.921073
  C      -0.497410     -4.669403      8.202539
  C      -0.539929     -5.932146      9.073854
  C       0.978887     -4.302888      7.954074
  C      -1.093222     -4.891833      6.777785
  C      -2.481647     -5.529997      6.484483
  C      -3.613571     -4.870521      7.268043
  C      -2.547286     -7.042973      6.773711
  H       1.254057      1.032525      1.034729
  H       2.304845      0.151551      2.154519
  H       2.183472     -0.370027      0.467564
  H       0.873128     -1.871137      2.009082
  H      -0.019981     -0.478048      2.616085
  H      -2.180391      0.030588     -0.381900
  H      -1.661673      0.759351      1.154079
  H      -0.617396      0.856801     -0.270255
  H       0.596841     -2.594203     -0.432815
  H       0.701918     -0.944726     -1.094186
  H      -0.744678     -1.922329     -1.392520
  H      -2.393779     -2.189221      0.208523
  H      -1.149062     -3.193229      0.962829
  H      -1.205903     -1.505626      4.006542
  H      -0.615007     -3.012513      3.267755
  H      -1.983652     -3.044474      4.370184
  H      -3.925615     -1.047973      3.446109
  H      -2.644341     -0.097067      2.689227
  H      -3.937774     -0.791772      1.679846
  H      -6.683359     -2.516873      0.058166
  H      -8.341899     -3.094214     -0.170949
  H      -8.008748     -1.775027      0.969219
  H      -6.646368     -3.336764      2.395082
  H      -6.947619     -4.657511      1.275015
  H      -9.887497     -2.392227      2.280269
  H     -10.140781     -3.255232      3.806485
  H      -8.701806     -2.238269      3.582632
  H     -10.505430     -5.256973      2.146887
  H      -9.168015     -5.763756      1.087541
  H     -10.016696     -4.225518      0.791561
  H      -8.136406     -6.180118      3.079969
  H      -9.190627     -5.362902      4.201545
  H      -6.470030     -6.121175      6.422087
  H      -7.488483     -7.116569      5.347814
  H      -8.224100     -5.842940      6.330668
  H      -8.262605     -3.586686      5.674139
  H      -6.554335     -3.601504      6.158396
  H      -7.053406     -2.860402      4.614615
  H      -0.463263     -3.824516     10.957685
  H       0.444092     -2.586393     10.065003
  H      -1.174505     -2.227389     10.684937
  H      -1.250522     -2.641369      8.214847
  H      -2.238873     -3.769628      9.138414
  H      -0.142714     -6.803033      8.532441
  H      -1.559596     -6.170131      9.408400
  H       0.075431     -5.797315      9.974067
  H       1.498602     -5.118694      7.429993
  H       1.511116     -4.123243      8.897385
  H       1.062816     -3.394663      7.337098
  H      -0.348094     -5.490543      6.231131
  H      -1.101717     -3.902902      6.289593
  H      -3.591465     -5.215047      8.309229
  H      -3.518915     -3.780785      7.290306
  H      -4.591593     -5.146251      6.850001
  H      -3.485069     -7.453683      6.372907
  H      -1.705894     -7.603411      6.347185
  H      -2.536008     -7.222495      7.854269
  N      -4.515053     -2.780807      5.137934
  H      -5.196132     -2.076370      4.847073
  H      -4.090035     -2.482696      6.016749
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.281916322621
  N      -3.445602     -3.420032      2.374974
  C      -3.770711     -4.153344      1.150045
  C      -3.107499     -5.517683      1.261287
  N      -3.594803     -6.124666      2.520125
  C      -4.864416     -6.836816      2.318582
  C      -5.658853     -6.725319      3.590017
  N      -5.773011     -5.308225      3.975671
  Mo     -4.061459     -4.293098      4.018967
  N      -2.721026     -5.337766      5.003311
  C      -1.776897     -6.048642      4.124466
  C      -2.571063     -6.949153      3.191844
  H      -1.074603     -6.661801      4.702541
  H      -1.167083     -5.331534      3.549650
  H      -3.076797     -7.720360      3.787924
  H      -1.926549     -7.452288      2.451424
  H      -6.646104     -7.174547      3.424674
  H      -5.181348     -7.306422      4.399714
  H      -5.413784     -6.342551      1.506265
  H      -4.690059     -7.886528      2.026148
  H      -3.446621     -3.631853      0.243753
  H      -4.861629     -4.269156      1.067843
  H      -2.019856     -5.381621      1.333706
  H      -3.318629     -6.177393      0.402050
  C       1.599404      0.041903      1.290336
  C       0.451594     -0.882461      1.701063
  C      -0.640369     -1.116990      0.634205
  C      -1.333574      0.208614      0.272408
  C       0.004823     -1.667904     -0.654444
  C      -1.675482     -2.222436      1.035331
  C      -2.460050     -2.248773      2.371065
  C      -1.500011     -2.458885      3.560529
  C      -3.296503     -0.980261      2.564080
  C      -7.604665     -2.747950      0.563835
  C      -7.381798     -3.750308      1.695558
  C      -8.631425     -4.167127      2.497700
  C      -9.360813     -2.933371      3.064622
  C      -9.625627     -4.893535      1.570427
  C      -8.275253     -5.209375      3.598381
  C      -7.117417     -5.037609      4.634786
  C      -7.341754     -6.079070      5.755958
  C      -7.225619     -3.669530      5.292272
  C      -0.578597     -3.031029     10.243542
  C      -1.214458     -3.504999      8.935131
  C      -0.502894     -4.675766      8.210679
  C      -0.535719     -5.943481      9.075227
  C       0.970580     -4.296390      7.964463
  C      -1.096385     -4.893408      6.784388
  C      -2.479958     -5.538547      6.483036
  C      -3.619545     -4.894266      7.269565
  C      -2.535417     -7.054193      6.760537
  H       1.241611      1.042680      1.010281
  H       2.299881      0.167438      2.127974
  H       2.171483     -0.360014      0.443121
  H       0.871907     -1.859155      1.994210
  H      -0.020148     -0.465810      2.603497
  H      -2.201642      0.031454     -0.379997
  H      -1.680162      0.759766      1.155577
  H      -0.642320      0.865579     -0.272976
  H       0.583499     -2.582002     -0.450616
  H       0.679167     -0.930942     -1.109803
  H      -0.766364     -1.912773     -1.400633
  H      -2.402647     -2.189126      0.211542
  H      -1.149788     -3.189621      0.957215
  H      -1.181014     -1.500367      3.987109
  H      -0.603665     -3.014797      3.256671
  H      -1.960894     -3.033805      4.375452
  H      -3.908318     -1.060403      3.471354
  H      -2.651631     -0.100837      2.682395
  H      -3.958819     -0.814029      1.703225
  H      -6.656559     -2.540932      0.045660
  H      -8.314011     -3.120159     -0.188257
  H      -7.987410     -1.789188      0.940614
  H      -6.633201     -3.335933      2.389702
  H      -6.931403     -4.669527      1.283378
  H      -9.865137     -2.383047      2.258300
  H     -10.132905     -3.238020      3.786594
  H      -8.687383     -2.228733      3.568100
  H     -10.493891     -5.252658      2.143308
  H      -9.156615     -5.763743      1.085615
  H     -10.004149     -4.225692      0.784714
  H      -8.133989     -6.173700      3.088005
  H      -9.187986     -5.345069      4.202497
  H      -6.482966     -6.090662      6.441592
  H      -7.494698     -7.094846      5.370144
  H      -8.235603     -5.809811      6.334723
  H      -8.254206     -3.552754      5.658580
  H      -6.545796     -3.575640      6.146547
  H      -7.036878     -2.849603      4.591733
  H      -0.485676     -3.848408     10.972960
  H       0.420675     -2.601813     10.090443
  H      -1.202041     -2.252379     10.705358
  H      -1.269345     -2.653006      8.234359
  H      -2.252803     -3.794293      9.147656
  H      -0.131951     -6.808282      8.528843
  H      -1.553628     -6.190662      9.408626
  H       0.078774     -5.808475      9.976050
  H       1.497708     -5.107018      7.439654
  H       1.500275     -4.113762      8.908672
  H       1.047267     -3.386522      7.348885
  H      -0.346896     -5.482753      6.233094
  H      -1.111007     -3.901146      6.302784
  H      -3.599093     -5.251081      8.306741
  H      -3.535454     -3.804267      7.304462
  H      -4.593476     -5.170227      6.842908
  H      -3.475835     -7.465024      6.365868
  H      -1.696488     -7.607817      6.320331
  H      -2.512312     -7.242404      7.839380
  N      -4.489832     -2.783141      5.152680
  H      -5.199331     -2.095391      4.892811
  H      -4.011121     -2.457193      5.993364
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.282355946100
  N      -3.420957     -3.430927      2.379033
  C      -3.763839     -4.157484      1.156093
  C      -3.115420     -5.528818      1.262575
  N      -3.598477     -6.130164      2.525762
  C      -4.868383     -6.842991      2.334068
  C      -5.656820     -6.721678      3.608435
  N      -5.766168     -5.302227      3.984944
  Mo     -4.051530     -4.291956      4.022307
  N      -2.710670     -5.331277      5.005610
  C      -1.772182     -6.038171      4.119223
  C      -2.570147     -6.948056      3.198805
  H      -1.056275     -6.642198      4.690615
  H      -1.175720     -5.319276      3.533014
  H      -3.070923     -7.715329      3.804078
  H      -1.928114     -7.456544      2.459838
  H      -6.645543     -7.170869      3.452195
  H      -5.175251     -7.298378      4.418956
  H      -5.420251     -6.353363      1.520495
  H      -4.697058     -7.895081      2.048443
  H      -3.438364     -3.639880      0.248027
  H      -4.856186     -4.262378      1.078977
  H      -2.025697     -5.405244      1.323577
  H      -3.342643     -6.185571      0.405292
  C       1.592134      0.061247      1.249427
  C       0.450150     -0.864068      1.674678
  C      -0.649317     -1.108358      0.617636
  C      -1.353368      0.212243      0.258094
  C      -0.011369     -1.658273     -0.675129
  C      -1.674575     -2.219304      1.028729
  C      -2.450616     -2.251061      2.370151
  C      -1.479821     -2.453634      3.552099
  C      -3.295480     -0.989060      2.570001
  C      -7.595078     -2.761963      0.548903
  C      -7.373146     -3.751442      1.692197
  C      -8.623349     -4.161576      2.496322
  C      -9.352186     -2.923799      3.055368
  C      -9.617781     -4.893023      1.573232
  C      -8.268303     -5.197341      3.603524
  C      -7.110338     -5.021377      4.639324
  C      -7.341923     -6.050589      5.769738
  C      -7.210820     -3.645804      5.282897
  C      -0.613904     -3.063964     10.277369
  C      -1.238710     -3.528712      8.960209
  C      -0.514088     -4.685722      8.226857
  C      -0.539467     -5.962454      9.078345
  C       0.957039     -4.291639      7.989491
  C      -1.100905     -4.893043      6.796677
  C      -2.477673     -5.546614      6.482294
  C      -3.627779     -4.921836      7.270583
  C      -2.520348     -7.065201      6.745358
  H       1.228603      1.058428      0.963927
  H       2.297278      0.195633      2.081774
  H       2.160086     -0.345574      0.401779
  H       0.875708     -1.837551      1.970781
  H      -0.015968     -0.442454      2.577768
  H      -2.224009      0.028388     -0.389107
  H      -1.698319      0.762621      1.142453
  H      -0.669468      0.872872     -0.292226
  H       0.573668     -2.568949     -0.474006
  H       0.655536     -0.918505     -1.136898
  H      -0.787111     -1.908648     -1.414781
  H      -2.407794     -2.191376      0.210117
  H      -1.144421     -3.183975      0.948274
  H      -1.152007     -1.491207      3.962822
  H      -0.588097     -3.014206      3.242893
  H      -1.933684     -3.018163      4.377548
  H      -3.892932     -1.073818      3.486484
  H      -2.656769     -0.103737      2.675979
  H      -3.971209     -0.832481      1.717668
  H      -6.645577     -2.557986      0.032032
  H      -8.300766     -3.144251     -0.201571
  H      -7.981525     -1.800237      0.914286
  H      -6.626532     -3.327553      2.383089
  H      -6.920949     -4.674715      1.291579
  H      -9.852339     -2.376237      2.244553
  H     -10.127794     -3.224098      3.775433
  H      -8.679479     -2.218148      3.558465
  H     -10.483829     -5.252302      2.149436
  H      -9.147952     -5.763732      1.089989
  H      -9.999596     -4.228408      0.786358
  H      -8.128194     -6.164718      3.098456
  H      -9.180847     -5.327794      4.208999
  H      -6.486770     -6.057256      6.459822
  H      -7.494192     -7.070076      5.393398
  H      -8.238125     -5.774132      6.341494
  H      -8.238770     -3.516104      5.646010
  H      -6.530116     -3.549093      6.136164
  H      -7.014301     -2.835895      4.571761
  H      -0.521562     -3.887991     10.999354
  H       0.383987     -2.627880     10.134846
  H      -1.244706     -2.293044     10.742212
  H      -1.296477     -2.669497      8.268432
  H      -2.275843     -3.828780      9.163857
  H      -0.126977     -6.818237      8.524259
  H      -1.556613     -6.220864      9.405769
  H       0.071038     -5.831510      9.982498
  H       1.493447     -5.094067      7.461426
  H       1.481177     -4.110817      8.937168
  H       1.028109     -3.376962      7.380331
  H      -0.344898     -5.469579      6.240380
  H      -1.122453     -3.895642      6.325793
  H      -3.608392     -5.291039      8.303554
  H      -3.559338     -3.831413      7.317565
  H      -4.596061     -5.202216      6.834450
  H      -3.461646     -7.477809      6.354475
  H      -1.682028     -7.609289      6.292109
  H      -2.486961     -7.263755      7.822099
  N      -4.458803     -2.782824      5.165140
  H      -5.199113     -2.114938      4.943348
  H      -3.931261     -2.431676      5.965939
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.282740959044
  N      -3.398387     -3.448911      2.385379
  C      -3.757587     -4.169564      1.164076
  C      -3.124811     -5.548101      1.267342
  N      -3.605055     -6.143338      2.534896
  C      -4.875912     -6.855987      2.352369
  C      -5.659276     -6.724523      3.629172
  N      -5.762288     -5.302478      3.997669
  Mo     -4.043545     -4.297837      4.029217
  N      -2.702490     -5.332778      5.011194
  C      -1.769947     -6.036552      4.116928
  C      -2.572593     -6.955751      3.209454
  H      -1.039997     -6.630682      4.681271
  H      -1.187944     -5.316001      3.518635
  H      -3.069139     -7.718279      3.824052
  H      -1.933787     -7.470365      2.471877
  H      -6.649893     -7.172132      3.480890
  H      -5.175406     -7.297983      4.440722
  H      -5.429490     -6.370333      1.537450
  H      -4.708114     -7.910433      2.073400
  H      -3.429403     -3.656664      0.254311
  H      -4.851242     -4.263267      1.090468
  H      -2.033302     -5.437443      1.318300
  H      -3.367372     -6.202118      0.412302
  C       1.573685      0.085149      1.211737
  C       0.440354     -0.844641      1.650822
  C      -0.667490     -1.098474      0.604613
  C      -1.386483      0.216273      0.253048
  C      -0.037653     -1.642103     -0.694870
  C      -1.679380     -2.218106      1.024341
  C      -2.445361     -2.258372      2.371907
  C      -1.462236     -2.452385      3.545280
  C      -3.300102     -1.004151      2.580058
  C      -7.560279     -2.767492      0.536057
  C      -7.349247     -3.747861      1.689352
  C      -8.605772     -4.147216      2.488673
  C      -9.330498     -2.903259      3.039375
  C      -9.599657     -4.876669      1.563386
  C      -8.261964     -5.180940      3.601407
  C      -7.107967     -5.009247      4.642647
  C      -7.356233     -6.029509      5.777160
  C      -7.197627     -3.628566      5.277542
  C      -0.638486     -3.081048     10.297641
  C      -1.256977     -3.544457      8.976918
  C      -0.521820     -4.692075      8.239471
  C      -0.537335     -5.972614      9.085618
  C       0.946365     -4.285134      8.005334
  C      -1.105300     -4.896449      6.807750
  C      -2.475394     -5.560312      6.485054
  C      -3.635522     -4.954456      7.274762
  C      -2.504180     -7.081065      6.737374
  H       1.201627      1.078347      0.923265
  H       2.284026      0.228501      2.038176
  H       2.137633     -0.323442      0.362269
  H       0.873696     -1.814665      1.946887
  H      -0.019802     -0.421165      2.556182
  H      -2.259948      0.025701     -0.388501
  H      -1.730198      0.761565      1.141158
  H      -0.712595      0.884484     -0.300576
  H       0.556479     -2.548310     -0.500134
  H       0.618907     -0.896491     -1.162083
  H      -0.818488     -1.898012     -1.427279
  H      -2.419682     -2.195931      0.211914
  H      -1.142687     -3.178893      0.939393
  H      -1.125526     -1.486227      3.939578
  H      -0.575655     -3.018053      3.230122
  H      -1.907983     -3.006348      4.382067
  H      -3.885870     -1.096464      3.503443
  H      -2.668639     -0.112781      2.678025
  H      -3.986765     -0.855277      1.735033
  H      -6.606142     -2.569571      0.025362
  H      -8.260576     -3.154779     -0.216912
  H      -7.947685     -1.801975      0.890416
  H      -6.605693     -3.319971      2.381386
  H      -6.897894     -4.676233      1.299925
  H      -9.819750     -2.353895      2.223113
  H     -10.114597     -3.197121      3.752931
  H      -8.657421     -2.201308      3.547154
  H     -10.468008     -5.233320      2.137841
  H      -9.130886     -5.748968      1.081868
  H      -9.977715     -4.211528      0.775122
  H      -8.124980     -6.150536      3.099587
  H      -9.177791     -5.303696      4.203475
  H      -6.508325     -6.037253      6.475901
  H      -7.510159     -7.050622      5.405728
  H      -8.256416     -5.744488      6.338434
  H      -8.226395     -3.481717      5.630946
  H      -6.521788     -3.537120      6.135325
  H      -6.983969     -2.826660      4.561034
  H      -0.543831     -3.907326     11.016787
  H       0.357367     -2.638866     10.159437
  H      -1.274980     -2.315214     10.763205
  H      -1.320008     -2.682389      8.289063
  H      -2.292069     -3.853894      9.177077
  H      -0.118292     -6.822776      8.527753
  H      -1.552565     -6.239807      9.412079
  H       0.072302     -5.840543      9.990248
  H       1.490358     -5.082292      7.476969
  H       1.467320     -4.101385      8.954235
  H       1.010708     -3.368957      7.397614
  H      -0.343748     -5.462068      6.247332
  H      -1.135464     -3.896186      6.343133
  H      -3.613754     -5.331165      8.305068
  H      -3.586862     -3.863372      7.327477
  H      -4.597965     -5.244719      6.832467
  H      -3.446167     -7.497340      6.351824
  H      -1.666548     -7.616162      6.272174
  H      -2.459933     -7.287227      7.812223
  N      -4.427482     -2.791253      5.183506
  H      -5.189736     -2.137100      4.999840
  H      -3.853033     -2.418529      5.941823
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.283089619767
  N      -3.367301     -3.463565      2.386013
  C      -3.740977     -4.180907      1.167134
  C      -3.126367     -5.567152      1.271769
  N      -3.606330     -6.152894      2.544462
  C      -4.879126     -6.864002      2.371564
  C      -5.657629     -6.720216      3.650553
  N      -5.752651     -5.295086      4.010340
  Mo     -4.028638     -4.297046      4.033249
  N      -2.688619     -5.328095      5.015937
  C      -1.762740     -6.031668      4.114842
  C      -2.571325     -6.960662      3.222325
  H      -1.019200     -6.615153      4.672850
  H      -1.195484     -5.311062      3.502970
  H      -3.065498     -7.716022      3.847436
  H      -1.936790     -7.484098      2.487228
  H      -6.650840     -7.164699      3.510342
  H      -5.172658     -7.290614      4.463705
  H      -5.433801     -6.382523      1.554800
  H      -4.715798     -7.921195      2.100493
  H      -3.407105     -3.675833      0.255120
  H      -4.835645     -4.262002      1.094311
  H      -2.033225     -5.471102      1.314265
  H      -3.384047     -6.219865      0.420342
  C       1.557757      0.116258      1.160082
  C       0.433261     -0.816483      1.615985
  C      -0.682629     -1.083468      0.581307
  C      -1.417859      0.223820      0.235304
  C      -0.060314     -1.622750     -0.723657
  C      -1.679349     -2.212128      1.011874
  C      -2.434507     -2.260129      2.365880
  C      -1.437994     -2.441724      3.530272
  C      -3.300763     -1.014500      2.580360
  C      -7.546976     -2.784678      0.515435
  C      -7.337274     -3.751636      1.680394
  C      -8.593352     -4.137551      2.486482
  C      -9.309146     -2.885583      3.030326
  C      -9.593769     -4.868694      1.569584
  C      -8.251808     -5.164576      3.606083
  C      -7.098675     -4.989563      4.647837
  C      -7.358099     -5.996013      5.791771
  C      -7.178454     -3.601744      5.269149
  C      -0.680292     -3.117757     10.334496
  C      -1.283932     -3.571675      9.003558
  C      -0.535106     -4.707214      8.261336
  C      -0.548173     -5.995530      9.095846
  C       0.932116     -4.289063      8.040783
  C      -1.108459     -4.901258      6.824709
  C      -2.471522     -5.572215      6.487046
  C      -3.643060     -4.987502      7.277052
  C      -2.488030     -7.095410      6.724978
  H       1.176864      1.103939      0.864225
  H       2.272487      0.272490      1.980416
  H       2.118613     -0.297431      0.311042
  H       0.874310     -1.781931      1.915524
  H      -0.021132     -0.387756      2.521868
  H      -2.293503      0.024602     -0.400761
  H      -1.761242      0.764996      1.126134
  H      -0.754571      0.899429     -0.322258
  H       0.544055     -2.523152     -0.533440
  H       0.584725     -0.871450     -1.197785
  H      -0.845764     -1.886905     -1.448204
  H      -2.427365     -2.198065      0.206311
  H      -1.135069     -3.168454      0.923418
  H      -1.091897     -1.471182      3.904832
  H      -0.557373     -3.014339      3.210362
  H      -1.874982     -2.982173      4.380456
  H      -3.878882     -1.115633      3.507664
  H      -2.677628     -0.116914      2.673923
  H      -3.994808     -0.872854      1.740079
  H      -6.592478     -2.594429      0.002441
  H      -8.247920     -3.179928     -0.232790
  H      -7.932668     -1.814212      0.858128
  H      -6.591015     -3.317539      2.365849
  H      -6.890240     -4.686348      1.301563
  H      -9.792961     -2.336464      2.210646
  H     -10.096671     -3.170362      3.743861
  H      -8.631341     -2.186496      3.535934
  H     -10.459797     -5.220883      2.150328
  H      -9.129496     -5.744181      1.089398
  H      -9.974417     -4.206084      0.780402
  H      -8.116287     -6.137632      3.110171
  H      -9.167847     -5.281002      4.209066
  H      -6.515597     -5.999307      6.496905
  H      -7.512705     -7.020793      5.430770
  H      -8.261208     -5.701547      6.343430
  H      -8.206731     -3.438499      5.616021
  H      -6.504968     -3.511210      6.129093
  H      -6.952306     -2.810560      4.543664
  H      -0.589458     -3.950272     11.046952
  H       0.315021     -2.670276     10.209938
  H      -1.324523     -2.358627     10.800472
  H      -1.346003     -2.703146      8.323727
  H      -2.318883     -3.889847      9.191165
  H      -0.120912     -6.838105      8.532675
  H      -1.563951     -6.271062      9.413859
  H       0.055463     -5.867972     10.005176
  H       1.485023     -5.079275      7.511167
  H       1.444891     -4.108343      8.994729
  H       0.995002     -3.368455      7.439554
  H      -0.340328     -5.455079      6.260993
  H      -1.144014     -3.896416      6.370297
  H      -3.620089     -5.373174      8.304113
  H      -3.616216     -3.896127      7.335844
  H      -4.598229     -5.288673      6.826142
  H      -3.429431     -7.514402      6.340649
  H      -1.649828     -7.620794      6.249707
  H      -2.436740     -7.311383      7.797561
  N      -4.386898     -2.792352      5.198576
  H      -5.175350     -2.157377      5.067036
  H      -3.778112     -2.413848      5.927398
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.283381985138
  N      -3.344300     -3.485379      2.390717
  C      -3.726649     -4.203107      1.174047
  C      -3.127567     -5.595417      1.284233
  N      -3.609754     -6.171052      2.561571
  C      -4.884248     -6.881064      2.395339
  C      -5.660866     -6.726350      3.674864
  N      -5.748873     -5.298130      4.027489
  Mo     -4.020614     -4.304500      4.042905
  N      -2.681004     -5.330606      5.028560
  C      -1.760434     -6.036092      4.122649
  C      -2.573708     -6.975056      3.244603
  H      -1.004311     -6.607878      4.676081
  H      -1.207732     -5.316128      3.497286
  H      -3.067316     -7.722482      3.879349
  H      -1.943008     -7.507795      2.512883
  H      -6.656209     -7.167378      3.539526
  H      -5.177258     -7.294639      4.490373
  H      -5.438692     -6.403366      1.576104
  H      -4.724032     -7.940583      2.131696
  H      -3.385143     -3.707181      0.259963
  H      -4.822003     -4.273799      1.098338
  H      -2.033309     -5.511751      1.321994
  H      -3.396323     -6.248564      0.436761
  C       1.522334      0.155212      1.106794
  C       0.409904     -0.782441      1.582409
  C      -0.714609     -1.066654      0.561251
  C      -1.470388      0.230642      0.221939
  C      -0.099814     -1.599626     -0.749847
  C      -1.691706     -2.207466      1.003631
  C      -2.435599     -2.265629      2.364087
  C      -1.426043     -2.430756      3.520275
  C      -3.317725     -1.031703      2.584193
  C      -7.489883     -2.785735      0.501626
  C      -7.298934     -3.746026      1.675476
  C      -8.565362     -4.116324      2.472631
  C      -9.272140     -2.855566      3.007366
  C      -9.565702     -4.840121      1.549834
  C      -8.242672     -5.143766      3.597369
  C      -7.097741     -4.978150      4.649912
  C      -7.382284     -5.976672      5.794664
  C      -7.163182     -3.587065      5.266464
  C      -0.693852     -3.141371     10.358360
  C      -1.292166     -3.590905      9.023495
  C      -0.539255     -4.722877      8.279967
  C      -0.551932     -6.013574      9.111122
  C       0.928003     -4.302306      8.064195
  C      -1.109493     -4.912277      6.841903
  C      -2.469678     -5.586382      6.497700
  C      -3.646871     -5.015845      7.290534
  C      -2.478268     -7.110928      6.726944
  H       1.129557      1.135529      0.802024
  H       2.241660      0.328124      1.919775
  H       2.080611     -0.263619      0.258579
  H       0.861445     -1.741661      1.886162
  H      -0.038489     -0.348123      2.488638
  H      -2.347970      0.020340     -0.407980
  H      -1.814247      0.766223      1.115992
  H      -0.820429      0.915798     -0.339780
  H       0.518143     -2.491894     -0.564990
  H       0.530190     -0.840549     -1.231766
  H      -0.889725     -1.874988     -1.465341
  H      -2.447996     -2.204548      0.205607
  H      -1.136597     -3.157296      0.911270
  H      -1.073491     -1.455371      3.875023
  H      -0.550246     -3.009512      3.197569
  H      -1.853983     -2.957534      4.383791
  H      -3.892415     -1.145069      3.512279
  H      -2.705921     -0.126522      2.678353
  H      -4.015697     -0.897158      1.746038
  H      -6.528677     -2.604890     -0.002195
  H      -8.184998     -3.181969     -0.251518
  H      -7.873166     -1.810333      0.832993
  H      -6.555407     -3.313190      2.364837
  H      -6.856412     -4.687095      1.307087
  H      -9.738909     -2.300828      2.181581
  H     -10.072123     -3.130558      3.710884
  H      -8.591957     -2.164926      3.521249
  H     -10.437878     -5.185884      2.125278
  H      -9.104921     -5.719088      1.072590
  H      -9.936366     -4.174752      0.758205
  H      -8.110257     -6.118460      3.103604
  H      -9.164895     -5.251433      4.192506
  H      -6.550725     -5.984321      6.512468
  H      -7.540758     -7.001926      5.436548
  H      -8.290673     -5.671109      6.331431
  H      -8.192591     -3.401875      5.597830
  H      -6.500945     -3.509372      6.136610
  H      -6.910714     -2.803356      4.540699
  H      -0.606747     -3.976142     11.068676
  H       0.302323     -2.694275     10.239185
  H      -1.339444     -2.383015     10.823786
  H      -1.352432     -2.719973      8.346579
  H      -2.327430     -3.911137      9.206037
  H      -0.123506     -6.854264      8.546005
  H      -1.567825     -6.290407      9.427823
  H       0.051098     -5.887762     10.021137
  H       1.483295     -5.091264      7.535138
  H       1.437760     -4.122176      9.019894
  H       0.991531     -3.380867      7.464260
  H      -0.339533     -5.460658      6.274942
  H      -1.147968     -3.905401      6.392209
  H      -3.620051     -5.406709      8.315510
  H      -3.637129     -3.924421      7.350725
  H      -4.597429     -5.326373      6.835925
  H      -3.420498     -7.531896      6.346501
  H      -1.641412     -7.630638      6.243053
  H      -2.419529     -7.332646      7.797892
  N      -4.357953     -2.802118      5.216990
  H      -5.148851     -2.165284      5.114027
  H      -3.713462     -2.416263      5.910891
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.284198936455
  N      -3.304429     -3.526631      2.400904
  C      -3.691905     -4.234183      1.181063
  C      -3.111621     -5.632527      1.294991
  N      -3.605709     -6.199626      2.569471
  C      -4.886378     -6.899718      2.401299
  C      -5.676106     -6.732049      3.675532
  N      -5.757453     -5.301074      4.023208
  Mo     -4.020259     -4.329764      4.050856
  N      -2.691958     -5.358851      5.044152
  C      -1.769982     -6.063426      4.137943
  C      -2.579228     -7.005832      3.262127
  H      -1.007770     -6.627091      4.690795
  H      -1.225612     -5.341354      3.508836
  H      -3.079736     -7.746802      3.897029
  H      -1.946922     -7.545712      2.537084
  H      -6.672633     -7.165280      3.535240
  H      -5.204043     -7.301207      4.496639
  H      -5.430706     -6.420663      1.576375
  H      -4.733521     -7.962161      2.143757
  H      -3.336582     -3.741052      0.270938
  H      -4.787071     -4.291319      1.095895
  H      -2.017403     -5.562961      1.336317
  H      -3.386762     -6.283127      0.448837
  C       1.482364      0.222165      1.090877
  C       0.394845     -0.739957      1.578153
  C      -0.736959     -1.043504      0.568440
  C      -1.529500      0.239688      0.245319
  C      -0.124663     -1.551475     -0.753031
  C      -1.683819     -2.209686      1.015221
  C      -2.417621     -2.291611      2.379703
  C      -1.398172     -2.455251      3.524920
  C      -3.316627     -1.070831      2.614166
  C      -7.476224     -2.813149      0.461202
  C      -7.294529     -3.756530      1.652262
  C      -8.564280     -4.102706      2.458039
  C      -9.257033     -2.826018      2.977905
  C      -9.574137     -4.831552      1.548617
  C      -8.248568     -5.117242      3.596854
  C      -7.099301     -4.948948      4.641601
  C      -7.403407     -5.918948      5.811052
  C      -7.127588     -3.537718      5.226633
  C      -0.695502     -3.140096     10.338326
  C      -1.298019     -3.601446      9.014308
  C      -0.542995     -4.734180      8.280040
  C      -0.542094     -6.015473      9.122349
  C       0.921055     -4.308486      8.053743
  C      -1.120756     -4.936277      6.849138
  C      -2.479152     -5.617687      6.512060
  C      -3.657206     -5.056511      7.307770
  C      -2.477416     -7.140687      6.742191
  H       1.063919      1.193109      0.786427
  H       2.206510      0.411381      1.897266
  H       2.042328     -0.184300      0.239442
  H       0.870000     -1.690005      1.877940
  H      -0.052550     -0.316497      2.488613
  H      -2.407962      0.014456     -0.379413
  H      -1.879896      0.758314      1.146274
  H      -0.900256      0.947073     -0.315870
  H       0.516735     -2.431422     -0.580404
  H       0.482259     -0.774249     -1.237499
  H      -0.917295     -1.838453     -1.461242
  H      -2.448542     -2.217226      0.224325
  H      -1.109601     -3.148139      0.913600
  H      -1.033460     -1.480210      3.865570
  H      -0.530647     -3.043236      3.195191
  H      -1.820410     -2.968491      4.399186
  H      -3.885937     -1.198234      3.541637
  H      -2.716359     -0.161491      2.711535
  H      -4.020065     -0.936528      1.782708
  H      -6.512202     -2.646493     -0.044782
  H      -8.171593     -3.217912     -0.287431
  H      -7.855151     -1.828727      0.775964
  H      -6.547761     -3.318403      2.335088
  H      -6.859179     -4.708501      1.299178
  H      -9.716181     -2.274372      2.145077
  H     -10.062088     -3.083451      3.684272
  H      -8.568839     -2.137660      3.484389
  H     -10.446582     -5.164318      2.132599
  H      -9.121497     -5.720531      1.080088
  H      -9.943308     -4.173347      0.750132
  H      -8.127573     -6.101585      3.117239
  H      -9.169676     -5.206808      4.197884
  H      -6.575262     -5.926240      6.530765
  H      -7.578781     -6.950261      5.477003
  H      -8.307038     -5.584901      6.340235
  H      -8.150184     -3.316041      5.558938
  H      -6.463207     -3.457818      6.094421
  H      -6.855337     -2.777639      4.478314
  H      -0.602227     -3.966606     11.054187
  H       0.297618     -2.694265     10.211143
  H      -1.341002     -2.380143     10.798075
  H      -1.366058     -2.738388      8.331438
  H      -2.330004     -3.922035      9.203021
  H      -0.112584     -6.857481      8.564275
  H      -1.554138     -6.294043      9.446828
  H       0.066915     -5.879186     10.025748
  H       1.477677     -5.098813      7.531580
  H       1.435511     -4.116557      9.004243
  H       0.976053     -3.393557      7.444278
  H      -0.350776     -5.482306      6.282962
  H      -1.167322     -3.934241      6.393897
  H      -3.621141     -5.446668      8.332358
  H      -3.661079     -3.966148      7.364260
  H      -4.606056     -5.377631      6.856902
  H      -3.421266     -7.567601      6.370834
  H      -1.641859     -7.655470      6.252006
  H      -2.408090     -7.361547      7.812365
  N      -4.273381     -2.792310      5.213432
  H      -5.036021     -2.136740      5.147053
  H      -3.608586     -2.412069      5.890047
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.282474665463
  N      -3.318297     -3.526638      2.410292
  C      -3.707185     -4.216427      1.177690
  C      -3.101313     -5.601555      1.270530
  N      -3.578855     -6.183613      2.542101
  C      -4.861789     -6.890875      2.374951
  C      -5.663968     -6.739997      3.649658
  N      -5.760788     -5.313107      4.011292
  Mo     -4.034798     -4.344608      4.052649
  N      -2.691177     -5.372406      5.030686
  C      -1.750644     -6.051496      4.118292
  C      -2.543856     -6.988713      3.225547
  H      -0.981617     -6.612663      4.667190
  H      -1.215236     -5.308685      3.502430
  H      -3.038931     -7.744367      3.847122
  H      -1.904392     -7.510264      2.494427
  H      -6.656778     -7.179434      3.500158
  H      -5.191412     -7.311548      4.468719
  H      -5.409827     -6.409820      1.553613
  H      -4.702841     -7.949098      2.108582
  H      -3.362519     -3.707194      0.271511
  H      -4.801675     -4.282123      1.097067
  H      -2.008251     -5.517148      1.308371
  H      -3.371507     -6.246168      0.417284
  C       1.496334      0.162016      1.062075
  C       0.393056     -0.778338      1.557408
  C      -0.746141     -1.069857      0.552550
  C      -1.517799      0.221230      0.230713
  C      -0.148809     -1.593083     -0.772349
  C      -1.704874     -2.220087      1.008273
  C      -2.426595     -2.291393      2.380869
  C      -1.397517     -2.456123      3.517291
  C      -3.313541     -1.063921      2.607204
  C      -7.479615     -2.808184      0.481118
  C      -7.303548     -3.758150      1.663640
  C      -8.566231     -4.089039      2.486880
  C      -9.231521     -2.805132      3.014697
  C      -9.595993     -4.803296      1.594504
  C      -8.249811     -5.106147      3.621582
  C      -7.085862     -4.949565      4.645262
  C      -7.383965     -5.915485      5.819478
  C      -7.068389     -3.535236      5.225098
  C      -0.832391     -3.153367     10.398735
  C      -1.394318     -3.616716      9.050826
  C      -0.577544     -4.707198      8.290436
  C      -0.526051     -6.016606      9.107623
  C       0.874159     -4.205754      8.075909
  C      -1.135247     -4.908544      6.849519
  C      -2.470715     -5.641567      6.501142
  C      -3.674958     -5.127936      7.306895
  C      -2.419097     -7.175256      6.711076
  H       1.096078      1.137644      0.754764
  H       2.224194      0.345495      1.865604
  H       2.047587     -0.259299      0.209361
  H       0.850098     -1.734396      1.859533
  H      -0.044287     -0.341606      2.469754
  H      -2.400525      0.008571     -0.390929
  H      -1.856149      0.747033      1.132635
  H      -0.880033      0.915027     -0.333216
  H       0.478040     -2.480948     -0.601528
  H       0.468545     -0.828415     -1.261499
  H      -0.948902     -1.870489     -1.476627
  H      -2.475584     -2.219505      0.223818
  H      -1.143270     -3.163646      0.902295
  H      -1.023532     -1.480029      3.853340
  H      -0.535069     -3.047237      3.179041
  H      -1.812207     -2.968857      4.400534
  H      -3.879502     -1.171555      3.542084
  H      -2.702763     -0.153799      2.688871
  H      -4.022202     -0.937814      1.773915
  H      -6.522593     -2.651690     -0.038680
  H      -8.186708     -3.197404     -0.255227
  H      -7.836533     -1.824955      0.801854
  H      -6.545631     -3.337024      2.334714
  H      -6.889825     -4.709245      1.303357
  H      -9.692932     -2.246066      2.189946
  H     -10.028791     -3.052621      3.731970
  H      -8.528269     -2.127783      3.508752
  H     -10.464400     -5.124238      2.190659
  H      -9.162694     -5.697464      1.122407
  H      -9.964737     -4.141241      0.799720
  H      -8.147862     -6.092503      3.143801
  H      -9.163082     -5.185449      4.235302
  H      -6.546554     -5.930178      6.524022
  H      -7.577960     -6.944244      5.491024
  H      -8.273512     -5.570682      6.361041
  H      -8.078194     -3.288158      5.576323
  H      -6.393133     -3.468279      6.081596
  H      -6.786132     -2.784265      4.471093
  H      -0.712024     -3.995517     11.098318
  H       0.144986     -2.654011     10.292236
  H      -1.519640     -2.431995     10.874442
  H      -1.490925     -2.735245      8.385087
  H      -2.418759     -3.991483      9.223814
  H      -0.049307     -6.833175      8.530486
  H      -1.532997     -6.352971      9.424933
  H       0.070027     -5.870044     10.018407
  H       1.473524     -4.963262      7.534911
  H       1.375423     -4.011411      9.032650
  H       0.891697     -3.268601      7.486619
  H      -0.335623     -5.418041      6.272927
  H      -1.217729     -3.892990      6.410307
  H      -3.627792     -5.532659      8.327690
  H      -3.712593     -4.029021      7.376085
  H      -4.615447     -5.477052      6.856538
  H      -3.343716     -7.627797      6.330081
  H      -1.560593     -7.655717      6.219661
  H      -2.352142     -7.414659      7.779596
  N      -4.168225     -2.763075      5.211321
  H      -4.972635     -2.101161      5.171836
  H      -3.443425     -2.391601      5.900753
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.281408795210
  N      -3.325828     -3.504822      2.419825
  C      -3.708529     -4.188641      1.183548
  C      -3.091897     -5.568519      1.270036
  N      -3.566404     -6.159418      2.538115
  C      -4.844552     -6.875014      2.360211
  C      -5.654440     -6.743888      3.629676
  N      -5.764060     -5.323445      4.005587
  Mo     -4.048717     -4.338204      4.059523
  N      -2.698539     -5.355273      5.038701
  C      -1.751002     -6.029629      4.127385
  C      -2.531975     -6.965559      3.225398
  H      -0.979154     -6.584610      4.675946
  H      -1.220835     -5.282017      3.515512
  H      -3.029448     -7.725683      3.839151
  H      -1.885432     -7.481554      2.497220
  H      -6.644663     -7.188767      3.470917
  H      -5.179775     -7.319480      4.444711
  H      -5.393241     -6.392226      1.540522
  H      -4.676203     -7.928285      2.087570
  H      -3.364566     -3.676657      0.278622
  H      -4.800917     -4.259562      1.100227
  H      -2.001401     -5.478412      1.308360
  H      -3.358024     -6.207938      0.413641
  C       1.511967      0.119547      1.063296
  C       0.389612     -0.792050      1.560211
  C      -0.743242     -1.077626      0.553257
  C      -1.484941      0.219501      0.218901
  C      -0.150412     -1.626820     -0.762771
  C      -1.715392     -2.208383      1.012036
  C      -2.438674     -2.264558      2.384899
  C      -1.407795     -2.414389      3.523014
  C      -3.315411     -1.030182      2.592874
  C      -7.519034     -2.782130      0.505050
  C      -7.317119     -3.739609      1.675439
  C      -8.577488     -4.103671      2.488166
  C      -9.261481     -2.838532      3.033645
  C      -9.596573     -4.817655      1.581801
  C      -8.249629     -5.134687      3.604678
  C      -7.089298     -4.984335      4.633385
  C      -7.377492     -5.974047      5.778386
  C      -7.074912     -3.589723      5.241051
  C      -0.763201     -3.138216     10.392206
  C      -1.343486     -3.587876      9.042239
  C      -0.572928     -4.709552      8.295874
  C      -0.570654     -6.003287      9.124154
  C       0.887360     -4.266924      8.086328
  C      -1.135338     -4.909373      6.854851
  C      -2.481207     -5.616190      6.508480
  C      -3.674934     -5.075037      7.296828
  C      -2.454854     -7.140504      6.736816
  H       1.135034      1.097855      0.743020
  H       2.232509      0.302136      1.868750
  H       2.060734     -0.326364      0.219739
  H       0.823293     -1.752663      1.873989
  H      -0.044534     -0.332711      2.464588
  H      -2.363877      0.016030     -0.406552
  H      -1.817535      0.760072      1.114550
  H      -0.833257      0.893083     -0.344007
  H       0.457343     -2.521289     -0.582782
  H       0.480927     -0.878383     -1.253280
  H      -0.948905     -1.900080     -1.467612
  H      -2.482296     -2.206041      0.226954
  H      -1.165021     -3.157296      0.912467
  H      -1.033375     -1.432264      3.845856
  H      -0.546506     -3.008988      3.189507
  H      -1.818328     -2.921530      4.410145
  H      -3.884741     -1.122918      3.523866
  H      -2.702294     -0.116769      2.668716
  H      -4.014638     -0.916527      1.752318
  H      -6.563686     -2.598088     -0.009225
  H      -8.222643     -3.186953     -0.234298
  H      -7.897988     -1.806270      0.830250
  H      -6.562014     -3.305782      2.350394
  H      -6.885564     -4.681631      1.308654
  H      -9.725984     -2.272895      2.217685
  H     -10.058570     -3.109276      3.739787
  H      -8.568406     -2.158566      3.542994
  H     -10.463650     -5.162650      2.168359
  H      -9.148345     -5.697658      1.096060
  H      -9.972876     -4.145108      0.798655
  H      -8.134409     -6.109985      3.110653
  H      -9.163621     -5.236385      4.212109
  H      -6.540677     -5.989019      6.486278
  H      -7.556357     -6.996283      5.425208
  H      -8.274121     -5.653356      6.318162
  H      -8.086458     -3.348593      5.588484
  H      -6.402161     -3.547771      6.101591
  H      -6.782969     -2.824640      4.508927
  H      -0.676019     -3.979368     11.100034
  H       0.232497     -2.677276     10.287302
  H      -1.419631     -2.388894     10.858787
  H      -1.406097     -2.711658      8.368217
  H      -2.378377     -3.923490      9.212387
  H      -0.129017     -6.837721      8.556056
  H      -1.581781     -6.295786      9.439108
  H       0.028565     -5.870367     10.036532
  H       1.455268     -5.048108      7.557010
  H       1.389516     -4.080680      9.044214
  H       0.941477     -3.343932      7.488555
  H      -0.354879     -5.442454      6.286741
  H      -1.192414     -3.902141      6.404908
  H      -3.640516     -5.460786      8.320597
  H      -3.699667     -3.982614      7.346394
  H      -4.611388     -5.419430      6.841442
  H      -3.383711     -7.586753      6.360381
  H      -1.607846     -7.638896      6.255204
  H      -2.391184     -7.360665      7.804503
  N      -4.160097     -2.768787      5.209224
  H      -4.982024     -2.110909      5.193290
  H      -3.522131     -2.459304      5.865399
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.283112699325
  N      -3.320452     -3.504202      2.405332
  C      -3.703928     -4.216310      1.182364
  C      -3.101336     -5.608048      1.290386
  N      -3.582264     -6.178757      2.570969
  C      -4.863156     -6.891351      2.399699
  C      -5.664354     -6.740917      3.668019
  N      -5.760402     -5.311722      4.025569
  Mo     -4.036272     -4.326844      4.062431
  N      -2.699430     -5.347798      5.057131
  C      -1.761443     -6.050574      4.159809
  C      -2.556429     -6.989390      3.268886
  H      -1.002999     -6.608739      4.718692
  H      -1.218155     -5.322949      3.539744
  H      -3.065639     -7.735444      3.893231
  H      -1.917033     -7.523828      2.546416
  H      -6.659784     -7.181735      3.514243
  H      -5.193829     -7.311304      4.490826
  H      -5.409415     -6.415318      1.573490
  H      -4.700566     -7.950899      2.140007
  H      -3.359998     -3.726484      0.268044
  H      -4.799805     -4.284088      1.102977
  H      -2.006144     -5.527054      1.325365
  H      -3.375231     -6.261267      0.443873
  C       1.486719      0.204611      1.070250
  C       0.383094     -0.731766      1.561772
  C      -0.745560     -1.030276      0.552229
  C      -1.513877      0.259186      0.221873
  C      -0.137653     -1.556249     -0.763374
  C      -1.702371     -2.182195      1.000163
  C      -2.434225     -2.257428      2.367887
  C      -1.404456     -2.400574      3.509821
  C      -3.325057     -1.029142      2.578356
  C      -7.515602     -2.811956      0.476251
  C      -7.301007     -3.751551      1.664515
  C      -8.570612     -4.122558      2.460529
  C      -9.281554     -2.858947      2.990249
  C      -9.568763     -4.856578      1.536486
  C      -8.244444     -5.139884      3.591719
  C      -7.095814     -4.974903      4.639218
  C      -7.385879     -5.957257      5.786544
  C      -7.106656     -3.579815      5.240598
  C      -0.632585     -3.159526     10.345964
  C      -1.249224     -3.588225      9.014232
  C      -0.553895     -4.755718      8.304006
  C      -0.627086     -6.014959      9.154680
  C       0.919869     -4.410965      8.100530
  C      -1.125966     -4.949198      6.868600
  C      -2.494706     -5.592516      6.525694
  C      -3.663904     -4.997203      7.288136
  C      -2.522697     -7.101261      6.777348
  H       1.087042      1.177537      0.752774
  H       2.205478      0.395863      1.877430
  H       2.045456     -0.223729      0.227244
  H       0.839079     -1.685973      1.872451
  H      -0.060829     -0.287809      2.464934
  H      -2.390112      0.043602     -0.406450
  H      -1.858832      0.788430      1.118896
  H      -0.872717      0.951539     -0.338040
  H       0.489657     -2.442177     -0.586243
  H       0.479738     -0.790615     -1.247802
  H      -0.929516     -1.838809     -1.471661
  H      -2.466831     -2.183666      0.212779
  H      -1.136808     -3.123997      0.895794
  H      -1.036492     -1.422806      3.836288
  H      -0.540837     -2.994006      3.181109
  H      -1.820162     -2.905018      4.389939
  H      -3.903655     -1.137832      3.502695
  H      -2.718978     -0.117466      2.670410
  H      -4.018471     -0.906722      1.733786
  H      -6.550904     -2.619792     -0.023196
  H      -8.206811     -3.243813     -0.279771
  H      -7.927603     -1.829808      0.789814
  H      -6.557311     -3.293955      2.354868
  H      -6.839145     -4.699764      1.306777
  H      -9.741753     -2.304639      2.159102
  H     -10.090281     -3.130561      3.687594
  H      -8.599223     -2.167340      3.511924
  H     -10.443051     -5.205737      2.109317
  H      -9.100080     -5.736923      1.061609
  H      -9.941527     -4.194983      0.742488
  H      -8.110386     -6.117735      3.104961
  H      -9.166873     -5.245215      4.187193
  H      -6.554585     -5.959377      6.509595
  H      -7.546465     -6.983050      5.432508
  H      -8.297551     -5.641713      6.313305
  H      -8.123891     -3.344298      5.571380
  H      -6.443480     -3.528303      6.112148
  H      -6.813528     -2.819357      4.513071
  H      -0.591824     -3.985863     11.067726
  H       0.382852     -2.771442     10.232168
  H      -1.235105     -2.366019     10.791950
  H      -1.261205     -2.732406      8.324891
  H      -2.293869     -3.850724      9.186578
  H      -0.242491     -6.875676      8.611676
  H      -1.644713     -6.233205      9.463865
  H      -0.022774     -5.902654     10.066650
  H       1.434847     -5.227940      7.595694
  H       1.427903     -4.236845      9.058718
  H       1.030257     -3.514428      7.486786
  H      -0.381389     -5.527053      6.320939
  H      -1.132331     -3.960642      6.401070
  H      -3.653106     -5.359967      8.317018
  H      -3.650615     -3.916932      7.314873
  H      -4.603356     -5.317899      6.823842
  H      -3.467046     -7.523714      6.399771
  H      -1.693152     -7.634616      6.308820
  H      -2.469147     -7.298692      7.848037
  N      -4.211365     -2.780264      5.188848
  H      -4.986195     -2.135261      5.167933
  H      -3.513543     -2.425360      5.872086
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.283373208825
  N      -3.316415     -3.516403      2.410563
  C      -3.708138     -4.225108      1.187946
  C      -3.108557     -5.619680      1.289464
  N      -3.585024     -6.190673      2.569734
  C      -4.867873     -6.899053      2.403554
  C      -5.664788     -6.745875      3.674895
  N      -5.753047     -5.316775      4.034284
  Mo     -4.026606     -4.339534      4.064572
  N      -2.686485     -5.366721      5.049404
  C      -1.748279     -6.053749      4.142841
  C      -2.551948     -6.996679      3.257916
  H      -0.983493     -6.613756      4.695516
  H      -1.210195     -5.318686      3.521807
  H      -3.052986     -7.745805      3.887098
  H      -1.917348     -7.527464      2.528010
  H      -6.661242     -7.181082      3.521630
  H      -5.196616     -7.319395      4.495537
  H      -5.414975     -6.420268      1.579709
  H      -4.709760     -7.959895      2.141300
  H      -3.366965     -3.731252      0.274017
  H      -4.805577     -4.291197      1.112872
  H      -2.011911     -5.539823      1.320896
  H      -3.386671     -6.272750      0.443101
  C       1.493811      0.213823      0.963892
  C       0.402447     -0.728351      1.497625
  C      -0.758728     -1.041774      0.514652
  C      -1.549057      0.242947      0.187901
  C      -0.175932     -1.570643     -0.816000
  C      -1.709538     -2.198225      0.992240
  C      -2.427562     -2.275054      2.370737
  C      -1.389926     -2.424803      3.503720
  C      -3.324147     -1.051300      2.597409
  C      -7.415173     -2.835419      0.470865
  C      -7.265153     -3.779932      1.659375
  C      -8.533168     -4.076225      2.483082
  C      -9.164568     -2.781257      3.015549
  C      -9.575182     -4.758273      1.584778
  C      -8.242881     -5.099095      3.619315
  C      -7.085334     -4.956790      4.657930
  C      -7.394685     -5.926153      5.823771
  C      -7.073865     -3.548707      5.247517
  C      -0.856210     -3.200532     10.440078
  C      -1.411854     -3.648738      9.088013
  C      -0.588640     -4.729694      8.319605
  C      -0.537530     -6.050434      9.123587
  C       0.865274     -4.226416      8.113839
  C      -1.142985     -4.911531      6.874962
  C      -2.475407     -5.640353      6.516260
  C      -3.687114     -5.134797      7.319915
  C      -2.418246     -7.176363      6.710660
  H       1.078928      1.183132      0.644926
  H       2.238903      0.418277      1.754744
  H       2.033787     -0.216877      0.107994
  H       0.874231     -1.678222      1.807303
  H      -0.020699     -0.280392      2.410891
  H      -2.443181      0.015437     -0.419936
  H      -1.877861      0.775679      1.089967
  H      -0.924154      0.940748     -0.396792
  H       0.464914     -2.453202     -0.645304
  H       0.428006     -0.801662     -1.324445
  H      -0.987288     -1.863493     -1.506056
  H      -2.489536     -2.202380      0.214821
  H      -1.144604     -3.141411      0.880990
  H      -1.017380     -1.450379      3.831642
  H      -0.529002     -3.019244      3.167101
  H      -1.803402     -2.926905      4.384784
  H      -3.898681     -1.168763      3.525457
  H      -2.719518     -0.147632      2.694429
  H      -4.023866     -0.916631      1.761674
  H      -6.458029     -2.707702     -0.049877
  H      -8.126601     -3.203698     -0.263543
  H      -7.746495     -1.847697      0.788241
  H      -6.502037     -3.379959      2.328287
  H      -6.874616     -4.738207      1.299778
  H      -9.608030     -2.204889      2.190698
  H      -9.970224     -3.010396      3.730052
  H      -8.443382     -2.130064      3.515866
  H     -10.450020     -5.056134      2.177204
  H      -9.164498     -5.658779      1.111370
  H      -9.924115     -4.087557      0.790889
  H      -8.146403     -6.085164      3.140194
  H      -9.162738     -5.167436      4.224761
  H      -6.565034     -5.940615      6.544308
  H      -7.577104     -6.953618      5.482488
  H      -8.299094     -5.587449      6.353314
  H      -8.087575     -3.294133      5.584112
  H      -6.404845     -3.492245      6.116357
  H      -6.776057     -2.797522      4.504501
  H      -0.737310     -4.048498     11.130797
  H       0.118974     -2.700633     10.340950
  H      -1.546718     -2.483593     10.919636
  H      -1.506040     -2.760186      8.431619
  H      -2.436003     -4.026370      9.252745
  H      -0.058175     -6.859939      8.537433
  H      -1.547122     -6.392427      9.435588
  H       0.056299     -5.915213     10.037658
  H       1.466933     -4.977590      7.564162
  H       1.364300     -4.044717      9.075195
  H       0.884418     -3.280550      7.534694
  H      -0.341080     -5.414017      6.292041
  H      -1.227542     -3.890001      6.445938
  H      -3.643141     -5.541541      8.343557
  H      -3.741033     -4.036073      7.383971
  H      -4.622822     -5.493913      6.860767
  H      -3.342271     -7.627779      6.319639
  H      -1.554136     -7.649424      6.210913
  H      -2.351725     -7.428199      7.780873
  N      -4.187769     -2.783582      5.199421
  H      -4.948185     -2.137152      5.180982
  H      -3.487877     -2.435194      5.893028
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.283934674524
  N      -3.337692     -3.498332      2.430348
  C      -3.716457     -4.185132      1.195663
  C      -3.104163     -5.571897      1.275424
  N      -3.579506     -6.165855      2.539041
  C      -4.860488     -6.873841      2.360797
  C      -5.661676     -6.747732      3.635557
  N      -5.757693     -5.329964      4.021764
  Mo     -4.041244     -4.348857      4.066897
  N      -2.689138     -5.381094      5.030175
  C      -1.749117     -6.051158      4.113411
  C      -2.545961     -6.979071      3.212405
  H      -0.982632     -6.617047      4.657753
  H      -1.212838     -5.304455      3.503621
  H      -3.043633     -7.740110      3.825613
  H      -1.908397     -7.493030      2.473983
  H      -6.655773     -7.181748      3.473999
  H      -5.191903     -7.333711      4.443292
  H      -5.409022     -6.382068      1.547959
  H      -4.697992     -7.926720      2.078496
  H      -3.372639     -3.668834      0.292415
  H      -4.808547     -4.258385      1.110783
  H      -2.012523     -5.483762      1.315353
  H      -3.370921     -6.210167      0.418096
  C       1.510875      0.117499      1.068385
  C       0.390445     -0.796476      1.560393
  C      -0.752963     -1.063998      0.559381
  C      -1.500529      0.241061      0.244401
  C      -0.165508     -1.596933     -0.765496
  C      -1.729759     -2.196439      1.014155
  C      -2.443728     -2.265984      2.393270
  C      -1.398539     -2.425950      3.514060
  C      -3.327021     -1.038437      2.628179
  C      -7.478147     -2.819473      0.476961
  C      -7.293356     -3.754869      1.682114
  C      -8.562969     -4.099145      2.488426
  C      -9.241628     -2.821143      3.020605
  C      -9.580413     -4.816288      1.576830
  C      -8.248687     -5.122839      3.619722
  C      -7.085283     -4.970811      4.650343
  C      -7.386259     -5.945490      5.816463
  C      -7.070175     -3.556139      5.237622
  C      -0.811219     -3.087125     10.332033
  C      -1.367650     -3.579875      8.995207
  C      -0.576025     -4.711523      8.287012
  C      -0.572373     -5.985112      9.144091
  C       0.888963     -4.261226      8.085168
  C      -1.126585     -4.937771      6.847853
  C      -2.467671     -5.655852      6.499415
  C      -3.659077     -5.127387      7.312759
  C      -2.437332     -7.188727      6.705306
  H       1.131366      1.100300      0.761367
  H       2.236129      0.287593      1.871889
  H       2.056595     -0.316699      0.220498
  H       0.828262     -1.761176      1.859852
  H      -0.037808     -0.349394      2.470200
  H      -2.384916      0.046382     -0.377454
  H      -1.829222      0.770035      1.147852
  H      -0.851643      0.924426     -0.316871
  H       0.445881     -2.496116     -0.598429
  H       0.463524     -0.842794     -1.252004
  H      -0.968487     -1.860110     -1.468621
  H      -2.505377     -2.178740      0.236066
  H      -1.184018     -3.147505      0.897023
  H      -1.015566     -1.450620      3.839675
  H      -0.543240     -3.021852      3.165456
  H      -1.805865     -2.931389      4.399139
  H      -3.896914     -1.146163      3.555790
  H      -2.717147     -0.139792      2.721025
  H      -4.026692     -0.901181      1.798791
  H      -6.510282     -2.648268     -0.019578
  H      -8.166038     -3.238837     -0.278345
  H      -7.869137     -1.829566      0.778501
  H      -6.545601     -3.308035      2.364986
  H      -6.857301     -4.713884      1.337815
  H      -9.695564     -2.255328      2.195368
  H     -10.047917     -3.076866      3.723079
  H      -8.545036     -2.147499      3.533439
  H     -10.453935     -5.147981      2.159467
  H      -9.133766     -5.705553      1.102900
  H      -9.949046     -4.149794      0.782494
  H      -8.142727     -6.108435      3.136941
  H      -9.164444     -5.206199      4.228372
  H      -6.554110     -5.959318      6.530937
  H      -7.568511     -6.975136      5.475155
  H      -8.285550     -5.610132      6.349959
  H      -8.083948     -3.303309      5.579447
  H      -6.393259     -3.494233      6.102073
  H      -6.776953     -2.800590      4.488363
  H      -0.725386     -3.900811     11.062036
  H       0.181718     -2.622625     10.226758
  H      -1.483442     -2.332274     10.765306
  H      -1.430775     -2.725370      8.300913
  H      -2.404620     -3.918548      9.159252
  H      -0.118292     -6.828816      8.600238
  H      -1.588839     -6.281740      9.455313
  H       0.018388     -5.826705     10.055968
  H       1.470799     -5.048636      7.577852
  H       1.381716     -4.049904      9.042748
  H       0.941812     -3.349603      7.468015
  H      -0.331163     -5.464606      6.288069
  H      -1.195067     -3.933483      6.389107
  H      -3.610149     -5.525806      8.339034
  H      -3.690703     -4.030555      7.373622
  H      -4.604397     -5.471467      6.866309
  H      -3.365679     -7.629924      6.318784
  H      -1.585303     -7.679591      6.212667
  H      -2.373064     -7.427825      7.774087
  N      -4.146514     -2.785919      5.249365
  H      -4.967419     -2.114775      5.258588
  H      -3.434367     -2.467328      5.908587
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.284173799635
  N      -3.315615     -3.505257      2.402007
  C      -3.684841     -4.214973      1.180223
  C      -3.074800     -5.598877      1.286008
  N      -3.559775     -6.178532      2.557225
  C      -4.838573     -6.891056      2.374727
  C      -5.645151     -6.755133      3.642944
  N      -5.738035     -5.333190      4.023324
  Mo     -4.020586     -4.341072      4.059268
  N      -2.679407     -5.360193      5.047437
  C      -1.740225     -6.055757      4.147109
  C      -2.533005     -6.991356      3.250244
  H      -0.981274     -6.615871      4.704585
  H      -1.197316     -5.324762      3.530090
  H      -3.039266     -7.742509      3.869021
  H      -1.892203     -7.518473      2.523990
  H      -6.640736     -7.188301      3.479031
  H      -5.179535     -7.339494      4.457366
  H      -5.382567     -6.406846      1.552241
  H      -4.672881     -7.947045      2.104393
  H      -3.336918     -3.719529      0.269450
  H      -4.776195     -4.292782      1.093074
  H      -1.984450     -5.509578      1.328055
  H      -3.337539     -6.247199      0.437357
  C       1.470793      0.188280      1.021808
  C       0.369822     -0.746412      1.517903
  C      -0.767280     -1.038972      0.517990
  C      -1.538492      0.252299      0.200136
  C      -0.171292     -1.562029     -0.803721
  C      -1.720459     -2.189726      0.974188
  C      -2.432577     -2.259463      2.352573
  C      -1.382377     -2.393257      3.478737
  C      -3.323858     -1.032252      2.568838
  C      -7.498052     -2.796784      0.490082
  C      -7.300480     -3.754270      1.656602
  C      -8.550907     -4.093985      2.490045
  C      -9.204324     -2.817145      3.039917
  C      -9.591623     -4.791586      1.598828
  C      -8.228411     -5.127653      3.607144
  C      -7.068867     -4.992560      4.642986
  C      -7.370377     -5.989489      5.776709
  C      -7.054826     -3.606643      5.266416
  C      -0.746410     -3.147121     10.392475
  C      -1.325987     -3.588903      9.042548
  C      -0.590861     -4.743447      8.332197
  C      -0.654493     -6.015186      9.175355
  C       0.882693     -4.363348      8.153074
  C      -1.133498     -4.943394      6.884808
  C      -2.487019     -5.614114      6.518275
  C      -3.676351     -5.042373      7.274637
  C      -2.500150     -7.126396      6.763448
  H       1.070772      1.161960      0.707188
  H       2.192719      0.376441      1.824616
  H       2.025022     -0.240299      0.177272
  H       0.826605     -1.701921      1.822842
  H      -0.066641     -0.303368      2.424443
  H      -2.418829      0.040265     -0.422040
  H      -1.877443      0.776256      1.102805
  H      -0.901952      0.947010     -0.360247
  H       0.458679     -2.447354     -0.633241
  H       0.440403     -0.794876     -1.292191
  H      -0.968953     -1.844119     -1.505105
  H      -2.495869     -2.191427      0.195150
  H      -1.156936     -3.132653      0.865833
  H      -1.002132     -1.407713      3.786594
  H      -0.526862     -2.993810      3.140528
  H      -1.789062     -2.889520      4.372929
  H      -3.888302     -1.140792      3.510485
  H      -2.711949     -0.108282      2.640565
  H      -4.038680     -0.920135      1.728415
  H      -6.552272     -2.632074     -0.041566
  H      -8.217466     -3.182839     -0.232050
  H      -7.847111     -1.820599      0.818719
  H      -6.529301     -3.337444      2.313725
  H      -6.898418     -4.698691      1.284375
  H      -9.665579     -2.242946      2.228140
  H      -9.998116     -3.071753      3.753404
  H      -8.494042     -2.152405      3.541719
  H     -10.455557     -5.120538      2.196527
  H      -9.163976     -5.678428      1.111164
  H      -9.966369     -4.115846      0.817562
  H      -8.119994     -6.103498      3.112605
  H      -9.142949     -5.221457      4.214171
  H      -6.540446     -6.014658      6.491611
  H      -7.547027     -7.005997      5.409695
  H      -8.272144     -5.672922      6.310936
  H      -8.067255     -3.359237      5.606051
  H      -6.386646     -3.581187      6.131946
  H      -6.748901     -2.836964      4.546811
  H      -0.702583     -3.978101     11.113461
  H       0.266014     -2.731525     10.298766
  H      -1.377156     -2.367354     10.833136
  H      -1.343764     -2.725557      8.356141
  H      -2.371583     -3.878783      9.196509
  H      -0.239577     -6.868612      8.629824
  H      -1.676466     -6.261635      9.468425
  H      -0.068596     -5.893083     10.098226
  H       1.425867     -5.169036      7.648402
  H       1.370654     -4.183319      9.119861
  H       0.984837     -3.457188      7.545863
  H      -0.365836     -5.503399      6.342674
  H      -1.152469     -3.948996      6.421828
  H      -3.668896     -5.406315      8.301503
  H      -3.685473     -3.958139      7.303170
  H      -4.604946     -5.380925      6.802564
  H      -3.427000     -7.562508      6.369152
  H      -1.658634     -7.644622      6.311686
  H      -2.464602     -7.326676      7.828883
  N      -4.167682     -2.800947      5.208740
  H      -4.930928     -2.117625      5.213462
  H      -3.463222     -2.467613      5.844913
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.283029616995
  N      -3.315296     -3.494372      2.414007
  C      -3.705499     -4.218533      1.197972
  C      -3.104229     -5.611156      1.306805
  N      -3.581677     -6.177133      2.591361
  C      -4.865009     -6.888238      2.425280
  C      -5.662208     -6.732566      3.696866
  N      -5.745185     -5.301128      4.054820
  Mo     -4.018758     -4.322198      4.078750
  N      -2.683108     -5.351449      5.066744
  C      -1.747035     -6.047852      4.165276
  C      -2.551211     -6.988843      3.281538
  H      -0.986257     -6.607049      4.721680
  H      -1.206644     -5.318990      3.542002
  H      -3.055651     -7.734951      3.911291
  H      -1.918677     -7.522859      2.552347
  H      -6.661763     -7.165110      3.541570
  H      -5.197822     -7.308332      4.520962
  H      -5.411811     -6.411815      1.598926
  H      -4.705522     -7.949833      2.166160
  H      -3.367652     -3.736956      0.278180
  H      -4.804142     -4.287966      1.125319
  H      -2.006767     -5.529936      1.335968
  H      -3.383223     -6.268646      0.463037
  C       1.496593      0.213710      0.921442
  C       0.401411     -0.718439      1.468262
  C      -0.766250     -1.029530      0.493680
  C      -1.547255      0.256977      0.172184
  C      -0.196464     -1.563092     -0.840748
  C      -1.716711     -2.181146      0.975589
  C      -2.423607     -2.253162      2.359482
  C      -1.375985     -2.392492      3.484735
  C      -3.309851     -1.025151      2.583167
  C      -7.468654     -2.820047      0.458787
  C      -7.260412     -3.740449      1.671063
  C      -8.539305     -4.089657      2.463406
  C      -9.239744     -2.809722      2.980235
  C      -9.543180     -4.824124      1.538300
  C      -8.228352     -5.101059      3.606324
  C      -7.081144     -4.946724      4.660679
  C      -7.391069     -5.923440      5.809901
  C      -7.077807     -3.547822      5.258358
  C      -0.781592     -3.247403     10.482494
  C      -1.369371     -3.658559      9.127178
  C      -0.588099     -4.755091      8.344478
  C      -0.572230     -6.081046      9.137055
  C       0.870554     -4.296213      8.138803
  C      -1.146972     -4.916449      6.896245
  C      -2.486016     -5.620965      6.532948
  C      -3.699950     -5.104719      7.311785
  C      -2.437813     -7.148391      6.742445
  H       1.087582      1.182359      0.597419
  H       2.246904      0.420409      1.707247
  H       2.029317     -0.228285      0.063876
  H       0.866682     -1.669504      1.778783
  H      -0.012491     -0.261422      2.383671
  H      -2.443313      0.034742     -0.432317
  H      -1.868831      0.790321      1.076875
  H      -0.921038      0.949100     -0.412235
  H       0.441371     -2.444607     -0.673128
  H       0.405912     -0.797110     -1.353949
  H      -1.012795     -1.856352     -1.524606
  H      -2.500053     -2.183496      0.203886
  H      -1.156042     -3.124901      0.861713
  H      -0.992498     -1.415345      3.794781
  H      -0.525274     -3.000037      3.147946
  H      -1.787462     -2.878815      4.376395
  H      -3.890672     -1.138758      3.504482
  H      -2.701192     -0.117632      2.683715
  H      -4.000338     -0.891646      1.741502
  H      -6.494575     -2.637234     -0.030965
  H      -8.153828     -3.271017     -0.305713
  H      -7.891404     -1.824000      0.751693
  H      -6.516581     -3.269153      2.365514
  H      -6.795076     -4.705208      1.330926
  H      -9.684673     -2.252552      2.139565
  H     -10.062036     -3.064012      3.671294
  H      -8.550143     -2.125291      3.509061
  H     -10.425051     -5.159629      2.109161
  H      -9.079170     -5.715504      1.072468
  H      -9.907437     -4.165963      0.735933
  H      -8.103520     -6.085757      3.128276
  H      -9.155769     -5.188800      4.197804
  H      -6.566829     -5.934150      6.541904
  H      -7.556827     -6.948656      5.454347
  H      -8.305344     -5.597908      6.327763
  H      -8.092918     -3.295460      5.582123
  H      -6.417252     -3.503939      6.133563
  H      -6.768571     -2.793346      4.530898
  H      -0.681361     -4.111996     11.164518
  H       0.205276     -2.778669     10.378857
  H      -1.439465     -2.513163     10.978767
  H      -1.442351     -2.759300      8.477575
  H      -2.396436     -4.005413      9.298307
  H      -0.120843     -6.895958      8.543025
  H      -1.582890     -6.392184      9.446951
  H       0.025857     -5.972497     10.053927
  H       1.443788     -5.058275      7.582744
  H       1.374413     -4.138797      9.102218
  H       0.916202     -3.350278      7.567638
  H      -0.363377     -5.436971      6.316172
  H      -1.207307     -3.898326      6.465729
  H      -3.673829     -5.495016      8.334834
  H      -3.752447     -4.013392      7.357639
  H      -4.624317     -5.467809      6.840690
  H      -3.359925     -7.602155      6.348446
  H      -1.574703     -7.628124      6.258271
  H      -2.381426     -7.384393      7.812762
  N      -4.172320     -2.779088      5.212350
  H      -4.910450     -2.117211      5.214109
  H      -3.468010     -2.441801      5.870401
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.284005234291
  N      -3.338556     -3.515073      2.433534
  C      -3.718018     -4.216547      1.202845
  C      -3.109904     -5.608984      1.292018
  N      -3.589666     -6.196183      2.561074
  C      -4.871200     -6.902128      2.379851
  C      -5.676683     -6.767788      3.647972
  N      -5.764044     -5.347105      4.030637
  Mo     -4.043756     -4.368219      4.075003
  N      -2.700862     -5.403862      5.047463
  C      -1.760219     -6.082010      4.138447
  C      -2.560088     -7.012302      3.239888
  H      -0.997691     -6.649041      4.689266
  H      -1.218761     -5.340035      3.526419
  H      -3.062077     -7.769520      3.856940
  H      -1.923808     -7.532068      2.503986
  H      -6.672974     -7.195048      3.478792
  H      -5.217212     -7.356730      4.461280
  H      -5.414716     -6.412469      1.560948
  H      -4.709832     -7.957813      2.102815
  H      -3.375789     -3.710489      0.295209
  H      -4.814333     -4.288930      1.120086
  H      -2.013943     -5.523070      1.331784
  H      -3.378867     -6.254455      0.436252
  C       1.493976      0.182632      1.014017
  C       0.390377     -0.743445      1.540307
  C      -0.768719     -1.038484      0.556241
  C      -1.540547      0.255821      0.236126
  C      -0.188865     -1.567740     -0.773450
  C      -1.729170     -2.187768      1.022618
  C      -2.442819     -2.278334      2.401658
  C      -1.398682     -2.444447      3.519890
  C      -3.335386     -1.057117      2.652520
  C      -7.384499     -2.819752      0.489183
  C      -7.249184     -3.773341      1.669408
  C      -8.526977     -4.073070      2.477343
  C      -9.155998     -2.781778      3.021856
  C      -9.566210     -4.739766      1.563019
  C      -8.249627     -5.109389      3.602476
  C      -7.096664     -4.984529      4.649764
  C      -7.419471     -5.967033      5.801217
  C      -7.077458     -3.582100      5.254799
  C      -0.805244     -3.074669     10.301399
  C      -1.379451     -3.576230      8.985235
  C      -0.587259     -4.705700      8.283966
  C      -0.564032     -5.971234      9.150995
  C       0.873117     -4.247741      8.064583
  C      -1.147386     -4.942109      6.853432
  C      -2.483302     -5.670862      6.515570
  C      -3.684444     -5.154800      7.323660
  C      -2.426411     -7.202231      6.726412
  H       1.095297      1.156975      0.694517
  H       2.234112      0.376352      1.807106
  H       2.032732     -0.255937      0.162152
  H       0.846931     -1.699621      1.847981
  H      -0.028766     -0.290569      2.451988
  H      -2.430705      0.042912     -0.377456
  H      -1.868805      0.786349      1.138658
  H      -0.905487      0.947842     -0.337792
  H       0.441770     -2.455989     -0.605624
  H       0.422387     -0.803911     -1.274695
  H      -0.998414     -1.849682     -1.466091
  H      -2.509012     -2.175589      0.247923
  H      -1.171432     -3.132603      0.898248
  H      -1.016685     -1.478500      3.849616
  H      -0.546223     -3.044211      3.172280
  H      -1.808415     -2.943180      4.397307
  H      -3.920407     -1.182519      3.554643
  H      -2.738561     -0.172642      2.780471
  H      -4.012708     -0.894227      1.825737
  H      -6.416841     -2.686118     -0.014984
  H      -8.084878     -3.183779     -0.261748
  H      -7.726021     -1.834396      0.812746
  H      -6.492575     -3.380224      2.351825
  H      -6.853781     -4.729604      1.303016
  H      -9.584609     -2.190244      2.199518
  H      -9.974350     -3.014756      3.723346
  H      -8.434719     -2.144467      3.542274
  H     -10.447377     -5.041397      2.145415
  H      -9.155059     -5.636419      1.080803
  H      -9.906947     -4.058614      0.775681
  H      -8.154269     -6.091042      3.113823
  H      -9.175322     -5.179563      4.200239
  H      -6.595370     -5.993569      6.529225
  H      -7.601555     -6.989245      5.443831
  H      -8.328294     -5.632165      6.327277
  H      -8.091144     -3.321816      5.587441
  H      -6.412907     -3.538669      6.126742
  H      -6.766702     -2.825491      4.523614
  H      -0.704577     -3.879689     11.034775
  H       0.180114     -2.613321     10.175602
  H      -1.472885     -2.318622     10.735622
  H      -1.454856     -2.730450      8.285670
  H      -2.409099     -3.913504      9.166608
  H      -0.108359     -6.814193      8.614937
  H      -1.575619     -6.269702      9.471964
  H       0.033734     -5.802509     10.055587
  H       1.455104     -5.033876      7.560813
  H       1.374771     -4.027452      9.016458
  H       0.913143     -3.340091      7.440260
  H      -0.351751     -5.466753      6.293535
  H      -1.225953     -3.942330      6.389424
  H      -3.628002     -5.545784      8.354488
  H      -3.735041     -4.058455      7.370680
  H      -4.627220     -5.520234      6.880440
  H      -3.356416     -7.656949      6.344908
  H      -1.563028     -7.680916      6.225232
  H      -2.351533     -7.442428      7.802073
  N      -4.161132     -2.811731      5.240403
  H      -4.947515     -2.145121      5.246900
  H      -3.427014     -2.489968      5.912551
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.284178135740
  N      -3.322708     -3.508642      2.398384
  C      -3.690723     -4.220222      1.176585
  C      -3.072691     -5.600003      1.279911
  N      -3.551736     -6.179111      2.552133
  C      -4.834453     -6.890886      2.378882
  C      -5.638771     -6.751145      3.653341
  N      -5.726685     -5.326618      4.032058
  Mo     -4.010672     -4.344193      4.057894
  N      -2.663813     -5.369482      5.035968
  C      -1.722113     -6.055666      4.132016
  C      -2.520090     -6.990847      3.235745
  H      -0.961634     -6.618618      4.687817
  H      -1.179777     -5.318445      3.516820
  H      -3.021459     -7.745266      3.855553
  H      -1.883783     -7.513659      2.502126
  H      -6.635733     -7.181536      3.490844
  H      -5.175369     -7.335804      4.468216
  H      -5.381314     -6.407343      1.558394
  H      -4.671283     -7.948002      2.107730
  H      -3.348055     -3.719521      0.265269
  H      -4.781536     -4.303631      1.092081
  H      -1.981979     -5.504293      1.321151
  H      -3.332631     -6.251472      0.431857
  C       1.452965      0.169266      1.008270
  C       0.349823     -0.762260      1.492093
  C      -0.791135     -1.038498      0.494774
  C      -1.566346      0.257713      0.197044
  C      -0.200500     -1.547092     -0.835037
  C      -1.743750     -2.191208      0.949072
  C      -2.436639     -2.265225      2.337431
  C      -1.366782     -2.403489      3.445485
  C      -3.332022     -1.042191      2.570165
  C      -7.466638     -2.840957      0.450283
  C      -7.283178     -3.769812      1.660179
  C      -8.535604     -4.076592      2.501659
  C      -9.169375     -2.779918      3.032089
  C      -9.587220     -4.777408      1.624247
  C      -8.221271     -5.096455      3.637232
  C      -7.051115     -4.956755      4.660798
  C      -7.359751     -5.931286      5.825901
  C      -7.016165     -3.545141      5.253544
  C      -0.866309     -3.177574     10.440480
  C      -1.401411     -3.629644      9.072896
  C      -0.605892     -4.748748      8.346407
  C      -0.626401     -6.044688      9.171063
  C       0.862113     -4.304226      8.179854
  C      -1.132518     -4.938838      6.890450
  C      -2.469914     -5.642403      6.510263
  C      -3.671104     -5.107610      7.292064
  C      -2.455773     -7.168801      6.724319
  H       1.057643      1.147407      0.704367
  H       2.171629      0.343715      1.811973
  H       2.007355     -0.251694      0.163262
  H       0.803426     -1.722125      1.786433
  H      -0.083636     -0.328012      2.401902
  H      -2.449245      0.054571     -0.423398
  H      -1.903201      0.769129      1.107167
  H      -0.932210      0.960628     -0.357524
  H       0.431868     -2.435112     -0.677031
  H       0.408534     -0.776009     -1.318132
  H      -1.000671     -1.820177     -1.535021
  H      -2.528665     -2.185969      0.178011
  H      -1.181663     -3.133814      0.828948
  H      -0.972918     -1.418727      3.746684
  H      -0.520211     -3.009656      3.092859
  H      -1.765659     -2.895035      4.351662
  H      -3.878697     -1.156364      3.538636
  H      -2.712952     -0.112750      2.623224
  H      -4.079720     -0.931666      1.738663
  H      -6.514926     -2.699344     -0.075761
  H      -8.179516     -3.244421     -0.276924
  H      -7.816539     -1.844573      0.747404
  H      -6.512637     -3.340096      2.316406
  H      -6.886518     -4.736811      1.316903
  H      -9.623605     -2.209210      2.212138
  H      -9.964822     -3.010164      3.750888
  H      -8.449623     -2.122071      3.522687
  H     -10.451842     -5.083631      2.229979
  H      -9.172909     -5.678712      1.152215
  H      -9.957367     -4.111458      0.830039
  H      -8.131605     -6.086496      3.160883
  H      -9.131513     -5.164850      4.253839
  H      -6.528850     -5.954107      6.539840
  H      -7.550879     -6.958744      5.482516
  H      -8.254917     -5.589650      6.359708
  H      -8.025004     -3.279110      5.597563
  H      -6.337875     -3.497007      6.117638
  H      -6.711166     -2.790899      4.507289
  H      -0.800869     -4.015870     11.150795
  H       0.132912     -2.713034     10.366966
  H      -1.539862     -2.429673     10.885044
  H      -1.443123     -2.753730      8.399176
  H      -2.443716     -3.969293      9.209364
  H      -0.168810     -6.878229      8.612706
  H      -1.647578     -6.341134      9.458332
  H      -0.052693     -5.911858     10.099361
  H       1.444967     -5.083095      7.660702
  H       1.337957     -4.122197      9.151977
  H       0.933331     -3.377618      7.588618
  H      -0.339130     -5.465738      6.332729
  H      -1.182014     -3.926649      6.448618
  H      -3.645517     -5.493999      8.318424
  H      -3.702193     -4.016053      7.341630
  H      -4.601398     -5.456383      6.827117
  H      -3.373836     -7.610175      6.318330
  H      -1.600042     -7.666706      6.261923
  H      -2.420728     -7.395299      7.789966
  N      -4.107133     -2.782807      5.221462
  H      -4.881474     -2.085204      5.232256
  H      -3.378599     -2.467488      5.865506
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.285020031624
  N      -3.307222     -3.496892      2.413155
  C      -3.676162     -4.212415      1.191468
  C      -3.066899     -5.598656      1.297717
  N      -3.554452     -6.179646      2.567644
  C      -4.834207     -6.888905      2.380573
  C      -5.643350     -6.753868      3.646235
  N      -5.728755     -5.333252      4.030926
  Mo     -4.008659     -4.345245      4.070118
  N      -2.675736     -5.377270      5.056121
  C      -1.734695     -6.068474      4.155411
  C      -2.528943     -6.998509      3.255239
  H      -0.977811     -6.631717      4.710881
  H      -1.190499     -5.335657      3.542706
  H      -3.036240     -7.751052      3.870429
  H      -1.890148     -7.522698      2.525483
  H      -6.641374     -7.179489      3.476080
  H      -5.185248     -7.344302      4.460212
  H      -5.374947     -6.401821      1.558264
  H      -4.669373     -7.943995      2.108080
  H      -3.329018     -3.718803      0.279235
  H      -4.768385     -4.290013      1.103144
  H      -1.976212     -5.510296      1.343402
  H      -3.327887     -6.246972      0.447643
  C       1.481444      0.197498      0.918398
  C       0.384892     -0.729378      1.461169
  C      -0.775504     -1.044615      0.485360
  C      -1.556962      0.238795      0.160186
  C      -0.203061     -1.581538     -0.844428
  C      -1.719789     -2.196559      0.970478
  C      -2.415708     -2.259653      2.358014
  C      -1.359950     -2.399225      3.474238
  C      -3.293102     -1.027755      2.584273
  C      -7.488795     -2.738153      0.531891
  C      -7.276247     -3.701411      1.690257
  C      -8.539444     -4.072967      2.497695
  C      -9.221055     -2.810146      3.061622
  C      -9.562710     -4.777025      1.579247
  C      -8.215005     -5.117368      3.601808
  C      -7.060458     -4.990766      4.644992
  C      -7.371150     -5.996034      5.766198
  C      -7.044948     -3.610419      5.277653
  C      -0.824752     -3.163153     10.430331
  C      -1.388706     -3.609291      9.074646
  C      -0.615097     -4.738058      8.349946
  C      -0.642804     -6.026815      9.180451
  C       0.851578     -4.312680      8.172215
  C      -1.148714     -4.936772      6.899010
  C      -2.487661     -5.636173      6.526334
  C      -3.697067     -5.098311      7.283499
  C      -2.463843     -7.153947      6.760754
  H       1.077070      1.164561      0.586381
  H       2.222788      0.407116      1.706518
  H       2.018680     -0.251000      0.069427
  H       0.845801     -1.679427      1.778662
  H      -0.032244     -0.266227      2.370430
  H      -2.448690      0.013478     -0.446104
  H      -1.882266      0.773337      1.062383
  H      -0.931244      0.929784     -0.421164
  H       0.436492     -2.459178     -0.672815
  H       0.395671     -0.815462     -1.358021
  H      -1.015125     -1.880794     -1.527440
  H      -2.506823     -2.206937      0.201245
  H      -1.156715     -3.139140      0.860721
  H      -0.967475     -1.417908      3.773920
  H      -0.515637     -3.013631      3.133149
  H      -1.767518     -2.881895      4.371777
  H      -3.884896     -1.140416      3.488176
  H      -2.686397     -0.124188      2.702431
  H      -3.964432     -0.884264      1.739524
  H      -6.529316     -2.543444      0.023030
  H      -8.192671     -3.146011     -0.213607
  H      -7.879662     -1.765732      0.865722
  H      -6.515215     -3.267342      2.368560
  H      -6.840652     -4.641654      1.311325
  H      -9.674292     -2.227820      2.250701
  H     -10.030123     -3.084539      3.754994
  H      -8.522891     -2.143735      3.594043
  H     -10.434438     -5.129330      2.159198
  H      -9.111346     -5.653256      1.080888
  H      -9.939213     -4.093913      0.804778
  H      -8.096681     -6.086334      3.095707
  H      -9.134096     -5.224072      4.201068
  H      -6.546907     -6.028340      6.487524
  H      -7.545080     -7.008054      5.387345
  H      -8.277144     -5.684060      6.295153
  H      -8.057805     -3.361860      5.613560
  H      -6.379195     -3.592994      6.145777
  H      -6.732822     -2.837277      4.565757
  H      -0.757716     -4.002125     11.142318
  H       0.175735     -2.716263     10.339634
  H      -1.479389     -2.404836     10.881792
  H      -1.430227     -2.736282      8.396810
  H      -2.426902     -3.932501      9.227357
  H      -0.197869     -6.864748      8.625431
  H      -1.661396     -6.308357      9.472099
  H      -0.062434     -5.896991     10.105522
  H       1.419895     -5.099541      7.657408
  H       1.334855     -4.131068      9.140926
  H       0.928576     -3.393164      7.574960
  H      -0.365385     -5.476607      6.351175
  H      -1.189401     -3.936123      6.443616
  H      -3.682691     -5.467606      8.309641
  H      -3.738717     -4.011019      7.312381
  H      -4.616164     -5.461173      6.809366
  H      -3.379670     -7.607390      6.360962
  H      -1.606640     -7.649579      6.307450
  H      -2.428784     -7.364350      7.826426
  N      -4.143448     -2.812680      5.226911
  H      -4.894399     -2.127439      5.249485
  H      -3.426056     -2.495826      5.853941
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.285556811820
  N      -3.330586     -3.512999      2.429497
  C      -3.709167     -4.232620      1.205447
  C      -3.101736     -5.624526      1.306950
  N      -3.585790     -6.202199      2.581944
  C      -4.872231     -6.903995      2.403090
  C      -5.678192     -6.758730      3.670360
  N      -5.753349     -5.334004      4.049052
  Mo     -4.026286     -4.362523      4.083599
  N      -2.693031     -5.406222      5.062193
  C      -1.754419     -6.095500      4.158417
  C      -2.559849     -7.024347      3.263548
  H      -0.998321     -6.664110      4.713370
  H      -1.207478     -5.361793      3.544339
  H      -3.066847     -7.776026      3.884062
  H      -1.927804     -7.550875      2.528500
  H      -6.679075     -7.178428      3.500007
  H      -5.226001     -7.349814      4.487765
  H      -5.412645     -6.416077      1.580301
  H      -4.715619     -7.962434      2.131831
  H      -3.369963     -3.740225      0.291022
  H      -4.807023     -4.307069      1.125251
  H      -2.004562     -5.538805      1.347367
  H      -3.370532     -6.277381      0.455416
  C       1.470905      0.207632      0.967899
  C       0.374464     -0.722469      1.501953
  C      -0.793247     -1.014995      0.528018
  C      -1.573483      0.277796      0.227984
  C      -0.224230     -1.530895     -0.812514
  C      -1.743032     -2.170317      0.994875
  C      -2.436175     -2.271816      2.384018
  C      -1.375231     -2.435494      3.489201
  C      -3.328053     -1.052693      2.646447
  C      -7.377013     -2.835696      0.458834
  C      -7.230513     -3.775481      1.656901
  C      -8.510968     -4.065188      2.463510
  C      -9.144760     -2.761980      2.987080
  C      -9.549247     -4.746218      1.550069
  C      -8.235203     -5.089503      3.603590
  C      -7.086756     -4.966880      4.659772
  C      -7.416473     -5.948999      5.804416
  C      -7.062101     -3.571008      5.270004
  C      -0.793089     -3.112001     10.344159
  C      -1.377351     -3.590373      9.021562
  C      -0.599078     -4.722073      8.312831
  C      -0.593406     -5.993653      9.169805
  C       0.862649     -4.280686      8.103379
  C      -1.152340     -4.947224      6.876682
  C      -2.485376     -5.672954      6.529632
  C      -3.698552     -5.169054      7.324226
  C      -2.416098     -7.202585      6.738287
  H       1.065341      1.180401      0.654576
  H       2.218601      0.401417      1.754784
  H       2.004445     -0.227150      0.108843
  H       0.836941     -1.677888      1.800819
  H      -0.037734     -0.273912      2.420409
  H      -2.466844      0.067739     -0.380819
  H      -1.897893      0.796965      1.139260
  H      -0.945785      0.977376     -0.343132
  H       0.413043     -2.416528     -0.658718
  H       0.377884     -0.760753     -1.313362
  H      -1.039376     -1.811117     -1.499277
  H      -2.532758     -2.152677      0.232520
  H      -1.183482     -3.110933      0.853986
  H      -0.979273     -1.471076      3.806185
  H      -0.534110     -3.046910      3.134299
  H      -1.782098     -2.921712      4.378271
  H      -3.897261     -1.185603      3.581151
  H      -2.716634     -0.150544      2.751371
  H      -4.040902     -0.900024      1.818723
  H      -6.407168     -2.704684     -0.043645
  H      -8.079202     -3.221264     -0.295700
  H      -7.730277     -1.838553      0.767681
  H      -6.471546     -3.366503      2.343125
  H      -6.826817     -4.743810      1.301925
  H      -9.569698     -2.181174      2.151580
  H      -9.968404     -2.982082      3.686637
  H      -8.424129     -2.116861      3.506679
  H     -10.434210     -5.039829      2.130674
  H      -9.134049     -5.651855      1.081053
  H      -9.888030     -4.075154      0.750399
  H      -8.136376     -6.075767      3.123405
  H      -9.165052     -5.153574      4.195032
  H      -6.596254     -5.978090      6.539562
  H      -7.596038     -6.969071      5.441340
  H      -8.328871     -5.613906      6.323543
  H      -8.073464     -3.306373      5.599247
  H      -6.400413     -3.539295      6.143869
  H      -6.743220     -2.814987      4.547228
  H      -0.701491     -3.929312     11.070300
  H       0.196374     -2.663956     10.221913
  H      -1.447864     -2.350839     10.788031
  H      -1.442543     -2.735970      8.328178
  H      -2.406810     -3.915236      9.200461
  H      -0.146087     -6.836038      8.629012
  H      -1.606013     -6.280957      9.483233
  H       0.001986     -5.840076     10.080018
  H       1.435472     -5.068895      7.597105
  H       1.361342     -4.074500      9.060431
  H       0.915973     -3.370163      7.486573
  H      -0.359379     -5.475024      6.321320
  H      -1.222942     -3.948536      6.413744
  H      -3.651448     -5.558601      8.352451
  H      -3.763180     -4.075293      7.367646
  H      -4.629854     -5.545113      6.869239
  H      -3.339135     -7.665195      6.349040
  H      -1.545111     -7.672828      6.244485
  H      -2.348805     -7.442827      7.813689
  N      -4.139594     -2.810351      5.237999
  H      -4.902568     -2.147359      5.254511
  H      -3.414519     -2.501152      5.903889
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.285955955907
  N      -3.334120     -3.518242      2.400978
  C      -3.694008     -4.238882      1.182620
  C      -3.073482     -5.616752      1.294540
  N      -3.560522     -6.194687      2.563836
  C      -4.841344     -6.904398      2.381290
  C      -5.654371     -6.764230      3.647666
  N      -5.740077     -5.341137      4.028019
  Mo     -4.025540     -4.357555      4.061274
  N      -2.683290     -5.381188      5.046048
  C      -1.737388     -6.066145      4.148104
  C      -2.532918     -7.006274      3.252330
  H      -0.977304     -6.627474      4.709163
  H      -1.193329     -5.328243      3.532981
  H      -3.035595     -7.760547      3.873085
  H      -1.894463     -7.529966      2.521182
  H      -6.651359     -7.189869      3.474608
  H      -5.200332     -7.352791      4.465948
  H      -5.381771     -6.420376      1.556148
  H      -4.676870     -7.962079      2.111445
  H      -3.349870     -3.742096      0.271460
  H      -4.785238     -4.326447      1.094719
  H      -1.982968     -5.516430      1.343217
  H      -3.324936     -6.272393      0.446776
  C       1.450923      0.183916      0.999479
  C       0.347744     -0.743512      1.500750
  C      -0.790686     -1.039697      0.504677
  C      -1.564566      0.251327      0.185386
  C      -0.196310     -1.564750     -0.815412
  C      -1.743879     -2.192247      0.963936
  C      -2.443497     -2.274254      2.348039
  C      -1.379959     -2.419106      3.457387
  C      -3.337045     -1.050867      2.587025
  C      -7.427965     -2.805722      0.478815
  C      -7.261400     -3.752567      1.670439
  C      -8.526692     -4.063284      2.494410
  C      -9.158229     -2.771676      3.040568
  C      -9.575008     -4.743539      1.596856
  C      -8.228046     -5.098947      3.616724
  C      -7.066254     -4.971752      4.652567
  C      -7.386453     -5.952860      5.808155
  C      -7.032510     -3.565430      5.254914
  C      -0.853776     -3.171882     10.428592
  C      -1.401706     -3.623433      9.068721
  C      -0.598788     -4.731101      8.326233
  C      -0.583819     -6.033245      9.150537
  C       0.861551     -4.264145      8.132032
  C      -1.145278     -4.925543      6.878378
  C      -2.480154     -5.642132      6.518687
  C      -3.681045     -5.114309      7.306030
  C      -2.444892     -7.166329      6.743174
  H       1.055834      1.156797      0.673625
  H       2.168611      0.378139      1.802981
  H       2.006896     -0.253636      0.163519
  H       0.800735     -1.698851      1.813728
  H      -0.086121     -0.292521      2.402050
  H      -2.441632      0.037432     -0.440362
  H      -1.908885      0.773517      1.085655
  H      -0.927771      0.949822     -0.371434
  H       0.436124     -2.448623     -0.643134
  H       0.412366     -0.797278     -1.307147
  H      -0.993562     -1.850864     -1.514147
  H      -2.525801     -2.185616      0.191451
  H      -1.181501     -3.134689      0.842634
  H      -0.985099     -1.439128      3.759606
  H      -0.536366     -3.030383      3.108558
  H      -1.780259     -2.903489      4.356804
  H      -3.915334     -1.173826      3.502455
  H      -2.735701     -0.146727      2.697249
  H      -4.029362     -0.905448      1.752837
  H      -6.467250     -2.660700     -0.035228
  H      -8.135903     -3.193637     -0.262010
  H      -7.779197     -1.814354      0.791528
  H      -6.494959     -3.339590      2.341195
  H      -6.862720     -4.714622      1.312213
  H      -9.599656     -2.185246      2.223918
  H      -9.965458     -3.007814      3.748684
  H      -8.436754     -2.126204      3.550074
  H     -10.447951     -5.052494      2.190600
  H      -9.162025     -5.640331      1.113672
  H      -9.932451     -4.064480      0.810901
  H      -8.133672     -6.082126      3.128094
  H      -9.146583     -5.174195      4.222761
  H      -6.560713     -5.981986      6.531501
  H      -7.575634     -6.977044      5.454229
  H      -8.288247     -5.612789      6.336762
  H      -8.042528     -3.299595      5.595708
  H      -6.358407     -3.523644      6.122200
  H      -6.722560     -2.808319      4.516951
  H      -0.766611     -4.014099     11.133185
  H       0.135835     -2.695372     10.341221
  H      -1.531205     -2.433428     10.887773
  H      -1.465118     -2.742846      8.399150
  H      -2.435970     -3.975643      9.220227
  H      -0.118999     -6.859072      8.583402
  H      -1.597338     -6.347360      9.454569
  H       0.002040     -5.895041     10.069940
  H       1.449018     -5.033858      7.601005
  H       1.352346     -4.078107      9.096193
  H       0.907150     -3.332421      7.540060
  H      -0.351339     -5.444474      6.308810
  H      -1.214612     -3.912347      6.435295
  H      -3.639408     -5.492123      8.337091
  H      -3.724448     -4.023471      7.344026
  H      -4.614745     -5.478382      6.853630
  H      -3.360473     -7.622157      6.340992
  H      -1.579605     -7.655254      6.281595
  H      -2.404783     -7.387631      7.813409
  N      -4.125692     -2.801861      5.215914
  H      -4.887980     -2.112304      5.222387
  H      -3.381313     -2.482414      5.857642
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.285671790679
  N      -3.306493     -3.507592      2.425492
  C      -3.674504     -4.221899      1.200553
  C      -3.058983     -5.607078      1.300435
  N      -3.543564     -6.191136      2.569443
  C      -4.827380     -6.895778      2.385513
  C      -5.635952     -6.760161      3.653898
  N      -5.713748     -5.340095      4.042941
  Mo     -3.992222     -4.361882      4.079213
  N      -2.657985     -5.402859      5.055627
  C      -1.716914     -6.088496      4.151340
  C      -2.516725     -7.013322      3.248926
  H      -0.961438     -6.657177      4.704333
  H      -1.170008     -5.352660      3.541991
  H      -3.022640     -7.768277      3.862754
  H      -1.881780     -7.534393      2.513219
  H      -6.636214     -7.179259      3.481337
  H      -5.182528     -7.355381      4.466159
  H      -5.368205     -6.405865      1.565418
  H      -4.666610     -7.950995      2.109670
  H      -3.331217     -3.721586      0.289051
  H      -4.767371     -4.302325      1.113390
  H      -1.966635     -5.515357      1.346419
  H      -3.318547     -6.255554      0.447337
  C       1.447283      0.234489      0.829667
  C       0.370820     -0.707904      1.400445
  C      -0.823653     -1.025615      0.454525
  C      -1.638016      0.252502      0.164817
  C      -0.283256     -1.538678     -0.903530
  C      -1.747610     -2.193749      0.960826
  C      -2.414048     -2.270888      2.364430
  C      -1.337420     -2.423281      3.459625
  C      -3.292227     -1.043487      2.616717
  C      -7.397768     -2.767818      0.506864
  C      -7.224665     -3.722819      1.686261
  C      -8.494392     -4.046259      2.499402
  C      -9.134096     -2.761043      3.053576
  C      -9.536234     -4.724421      1.588502
  C      -8.198911     -5.089742      3.613766
  C      -7.043691     -4.975998      4.658125
  C      -7.371679     -5.970602      5.792138
  C      -7.011792     -3.583815      5.278867
  C      -0.917659     -3.152757     10.437028
  C      -1.439341     -3.621130      9.071724
  C      -0.642505     -4.752572      8.379345
  C      -0.683919     -6.029738      9.221645
  C       0.827121     -4.318783      8.232654
  C      -1.147245     -4.965415      6.920661
  C      -2.475531     -5.678817      6.528772
  C      -3.691386     -5.159057      7.296984
  C      -2.445575     -7.204654      6.741996
  H       1.023032      1.199402      0.514189
  H       2.213409      0.445472      1.600217
  H       1.966523     -0.200489     -0.039029
  H       0.852356     -1.655089      1.698558
  H      -0.024304     -0.257829      2.328309
  H      -2.548114      0.022000     -0.419413
  H      -1.946946      0.769138      1.084137
  H      -1.036979      0.963430     -0.429827
  H       0.379299     -2.409193     -0.759009
  H       0.289842     -0.757511     -1.433010
  H      -1.117150     -1.843100     -1.565189
  H      -2.555631     -2.208159      0.208340
  H      -1.176514     -3.130488      0.834453
  H      -0.927569     -1.447684      3.754471
  H      -0.504859     -3.044663      3.100406
  H      -1.736648     -2.902203      4.366359
  H      -3.855556     -1.161682      3.558750
  H      -2.672537     -0.134945      2.705661
  H      -4.007800     -0.902967      1.786872
  H      -6.434658     -2.611089     -0.001597
  H      -8.103904     -3.157294     -0.239143
  H      -7.758511     -1.781423      0.827106
  H      -6.458966     -3.308864      2.362873
  H      -6.819005     -4.679333      1.320047
  H      -9.569484     -2.168642      2.238728
  H      -9.948673     -3.005270      3.750877
  H      -8.416932     -2.117787      3.578658
  H     -10.413500     -5.043425      2.173278
  H      -9.114339     -5.615874      1.098542
  H      -9.892821     -4.039272      0.806990
  H      -8.101143     -6.066439      3.116178
  H      -9.120485     -5.170769      4.213285
  H      -6.550652     -6.010890      6.517177
  H      -7.559452     -6.985482      5.421659
  H      -8.274891     -5.639859      6.318506
  H      -8.023213     -3.318987      5.612222
  H      -6.345928     -3.560534      6.150074
  H      -6.691422     -2.819684      4.557016
  H      -0.869310     -3.977913     11.161121
  H       0.085952     -2.700936     10.370881
  H      -1.589255     -2.393498     10.857654
  H      -1.464935     -2.759114      8.384623
  H      -2.484166     -3.949055      9.196782
  H      -0.224395     -6.871850      8.685858
  H      -1.708547     -6.314375      9.493803
  H      -0.123941     -5.884666     10.156601
  H       1.412177     -5.107600      7.738706
  H       1.287574     -4.121530      9.209429
  H       0.912701     -3.405925      7.628502
  H      -0.347413     -5.496209      6.383814
  H      -1.191959     -3.963310      6.465341
  H      -3.673400     -5.543635      8.321653
  H      -3.740417     -4.068470      7.343944
  H      -4.609770     -5.521650      6.820776
  H      -3.351194     -7.658154      6.323492
  H      -1.577742     -7.691411      6.292979
  H      -2.423898     -7.430589      7.806822
  N      -4.087034     -2.820237      5.260316
  H      -4.847856     -2.120901      5.295571
  H      -3.345566     -2.519812      5.886058
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.285874717652
  N      -3.320087     -3.511534      2.410714
  C      -3.687800     -4.234177      1.187341
  C      -3.077573     -5.623294      1.293953
  N      -3.567213     -6.203151      2.565093
  C      -4.852486     -6.904964      2.378401
  C      -5.661818     -6.766009      3.644089
  N      -5.734396     -5.345489      4.033162
  Mo     -4.009591     -4.368487      4.068053
  N      -2.679453     -5.412048      5.049009
  C      -1.740908     -6.103961      4.146486
  C      -2.543762     -7.028929      3.247417
  H      -0.986870     -6.672588      4.700957
  H      -1.192806     -5.372633      3.533959
  H      -3.053047     -7.780088      3.863709
  H      -1.910550     -7.554574      2.513344
  H      -6.663963     -7.181642      3.469880
  H      -5.211600     -7.363145      4.457367
  H      -5.390701     -6.414736      1.556401
  H      -4.693714     -7.961043      2.104380
  H      -3.343136     -3.742361      0.273348
  H      -4.782694     -4.311720      1.099146
  H      -1.983437     -5.535236      1.342107
  H      -3.338045     -6.274661      0.441466
  C       1.473674      0.149752      0.993501
  C       0.364728     -0.765427      1.499342
  C      -0.786479     -1.036872      0.514056
  C      -1.551806      0.262370      0.225860
  C      -0.210878     -1.548036     -0.822420
  C      -1.740962     -2.183763      0.965875
  C      -2.424867     -2.274761      2.356944
  C      -1.354252     -2.433343      3.453232
  C      -3.300969     -1.047844      2.617721
  C      -7.444609     -2.747426      0.525232
  C      -7.258120     -3.711008      1.689657
  C      -8.525939     -4.051760      2.499946
  C      -9.183384     -2.774235      3.058285
  C      -9.560886     -4.738087      1.582930
  C      -8.219089     -5.098058      3.608581
  C      -7.061971     -4.989807      4.652408
  C      -7.383992     -5.995226      5.771974
  C      -7.026902     -3.612263      5.292126
  C      -0.854594     -3.079284     10.344524
  C      -1.420362     -3.569942      9.016829
  C      -0.624202     -4.697032      8.319358
  C      -0.618851     -5.966918      9.177988
  C       0.836045     -4.243194      8.126627
  C      -1.158827     -4.931981      6.877951
  C      -2.482375     -5.671357      6.518164
  C      -3.708850     -5.173043      7.290566
  C      -2.406072     -7.195570      6.742057
  H       1.085071      1.127206      0.683284
  H       2.203516      0.328042      1.788924
  H       2.015762     -0.287871      0.144114
  H       0.810665     -1.726982      1.794478
  H      -0.054763     -0.316899      2.412311
  H      -2.435517      0.066781     -0.393649
  H      -1.883076      0.772110      1.139697
  H      -0.915319      0.960997     -0.325992
  H       0.417170     -2.438014     -0.672821
  H       0.397599     -0.780628     -1.308143
  H      -1.017661     -1.816879     -1.515992
  H      -2.529994     -2.161003      0.205185
  H      -1.187332     -3.126437      0.823912
  H      -0.944281     -1.463925      3.751828
  H      -0.523632     -3.058265      3.096434
  H      -1.757719     -2.907926      4.353298
  H      -3.875740     -1.174545      3.547511
  H      -2.682181     -0.146158      2.727234
  H      -4.003180     -0.892774      1.784912
  H      -6.481859     -2.577078      0.016913
  H      -8.151641     -3.137554     -0.223110
  H      -7.815509     -1.767825      0.858005
  H      -6.492815     -3.296031      2.369610
  H      -6.841840     -4.660165      1.310911
  H      -9.625721     -2.186180      2.242700
  H      -9.997551     -3.028979      3.754110
  H      -8.473037     -2.121420      3.587894
  H     -10.437252     -5.068880      2.164309
  H      -9.127371     -5.624281      1.088644
  H      -9.923524     -4.053354      0.804059
  H      -8.114165     -6.069594      3.103744
  H      -9.139939     -5.190502      4.207765
  H      -6.560291     -6.040403      6.493609
  H      -7.569983     -7.003648      5.389753
  H      -8.286811     -5.673924      6.303304
  H      -8.034802     -3.351683      5.632803
  H      -6.359293     -3.605931      6.158497
  H      -6.706728     -2.841382      4.584269
  H      -0.763829     -3.892707     11.075074
  H       0.133506     -2.622034     10.230912
  H      -1.520894     -2.322323     10.778417
  H      -1.486170     -2.718798      8.319716
  H      -2.449439     -3.905131      9.186581
  H      -0.157211     -6.806661      8.643235
  H      -1.632769     -6.263487      9.479727
  H      -0.035895     -5.804992     10.094693
  H       1.421037     -5.028147      7.628591
  H       1.321263     -4.030633      9.088595
  H       0.889721     -3.334054      7.509203
  H      -0.358196     -5.456018      6.334243
  H      -1.229756     -3.937446      6.410656
  H      -3.672345     -5.549446      8.319124
  H      -3.787905     -4.080739      7.321176
  H      -4.626437     -5.565408      6.825809
  H      -3.316681     -7.671480      6.345699
  H      -1.528702     -7.661897      6.270800
  H      -2.354400     -7.421289      7.814791
  N      -4.122031     -2.831652      5.235540
  H      -4.862113     -2.141050      5.267077
  H      -3.391155     -2.531538      5.869669
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.286160826049
  N      -3.334890     -3.527548      2.411054
  C      -3.691448     -4.261880      1.197285
  C      -3.072522     -5.639953      1.320972
  N      -3.566402     -6.210522      2.593001
  C      -4.849889     -6.916356      2.409148
  C      -5.667591     -6.765628      3.671086
  N      -5.746080     -5.338562      4.044962
  Mo     -4.024729     -4.364038      4.078416
  N      -2.693416     -5.394146      5.072047
  C      -1.747516     -6.087975      4.181016
  C      -2.544818     -7.026857      3.286402
  H      -0.994084     -6.651374      4.747605
  H      -1.196872     -5.356502      3.565818
  H      -3.053354     -7.776469      3.908854
  H      -1.907803     -7.556429      2.557940
  H      -6.666292     -7.186134      3.493142
  H      -5.222529     -7.354373      4.495765
  H      -5.385036     -6.434656      1.578182
  H      -4.688561     -7.977019      2.145691
  H      -3.346877     -3.775083      0.282762
  H      -4.784317     -4.350402      1.108657
  H      -1.980795     -5.539050      1.373711
  H      -3.320630     -6.302135      0.475964
  C       1.400030      0.270567      0.940210
  C       0.317573     -0.674656      1.474287
  C      -0.828030     -1.010252      0.490846
  C      -1.629429      0.262739      0.157163
  C      -0.234387     -1.535482     -0.828394
  C      -1.756658     -2.182755      0.966773
  C      -2.444431     -2.280025      2.356822
  C      -1.373599     -2.431279      3.458066
  C      -3.343713     -1.061783      2.612004
  C      -7.346047     -2.829474      0.446223
  C      -7.212529     -3.770199      1.650576
  C      -8.493560     -4.046197      2.460562
  C      -9.109081     -2.735893      2.985670
  C      -9.541807     -4.714244      1.551581
  C      -8.226836     -5.076152      3.599004
  C      -7.077939     -4.960769      4.654811
  C      -7.418494     -5.940231      5.804461
  C      -7.043013     -3.558947      5.262007
  C      -0.787358     -3.199622     10.440328
  C      -1.365590     -3.632496      9.089217
  C      -0.593885     -4.752401      8.340421
  C      -0.591447     -6.052138      9.165832
  C       0.867855     -4.314156      8.134019
  C      -1.153530     -4.939941      6.895916
  C      -2.491816     -5.648124      6.543791
  C      -3.694349     -5.120792      7.325390
  C      -2.448737     -7.169814      6.772413
  H       0.982059      1.230901      0.596249
  H       2.127221      0.496684      1.735537
  H       1.954977     -0.171429      0.104206
  H       0.792134     -1.617333      1.801710
  H      -0.114645     -0.216805      2.373874
  H      -2.507469      0.022510     -0.462737
  H      -1.978594      0.789356      1.052747
  H      -1.008170      0.969181     -0.412198
  H       0.419603     -2.402532     -0.649101
  H       0.353466     -0.757504     -1.336139
  H      -1.032828     -1.849092     -1.517559
  H      -2.547179     -2.190387      0.201254
  H      -1.178133     -3.115986      0.840770
  H      -0.969273     -1.457576      3.756616
  H      -0.538730     -3.051860      3.104951
  H      -1.773620     -2.906677      4.360232
  H      -3.922230     -1.199666      3.525505
  H      -2.744208     -0.157002      2.733062
  H      -4.039338     -0.905798      1.779870
  H      -6.376009     -2.709649     -0.056090
  H      -8.050192     -3.209186     -0.306983
  H      -7.686414     -1.826901      0.749259
  H      -6.448994     -3.368681      2.334190
  H      -6.823607     -4.744972      1.300859
  H      -9.528594     -2.148226      2.153501
  H      -9.931662     -2.947400      3.686316
  H      -8.381206     -2.100994      3.501498
  H     -10.427741     -4.997992      2.134952
  H      -9.139604     -5.624088      1.082718
  H      -9.874729     -4.038171      0.752338
  H      -8.135891     -6.064442      3.118611
  H      -9.156867     -5.133738      4.190497
  H      -6.601898     -5.974130      6.544060
  H      -7.604755     -6.962942      5.443644
  H      -8.329980     -5.595449      6.319840
  H      -8.053511     -3.287820      5.593279
  H      -6.378039     -3.526164      6.136243
  H      -6.721299     -2.803363      4.533108
  H      -0.705911     -4.047061     11.142360
  H       0.206666     -2.747022     10.339895
  H      -1.440615     -2.447661     10.909620
  H      -1.421921     -2.749890      8.420297
  H      -2.398771     -3.961227      9.253841
  H      -0.147041     -6.883254      8.596897
  H      -1.603264     -6.346233      9.477242
  H       0.004382     -5.925971     10.081246
  H       1.434591     -5.092423      7.600248
  H       1.369351     -4.138206      9.095139
  H       0.924140     -3.385395      7.540820
  H      -0.369540     -5.466878      6.325060
  H      -1.216952     -3.929959      6.449603
  H      -3.653495     -5.492574      8.357234
  H      -3.742347     -4.032644      7.355550
  H      -4.625289     -5.491137      6.872305
  H      -3.366371     -7.629884      6.372154
  H      -1.579584     -7.656884      6.309317
  H      -2.405061     -7.388153      7.846585
  N      -4.121154     -2.808404      5.219879
  H      -4.889851     -2.138681      5.233071
  H      -3.380336     -2.497022      5.864205
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.286617797081
  N      -3.322640     -3.515414      2.412836
  C      -3.682199     -4.237330      1.189652
  C      -3.059918     -5.618409      1.296205
  N      -3.548152     -6.201780      2.563755
  C      -4.832360     -6.904702      2.375944
  C      -5.645968     -6.768859      3.640885
  N      -5.721356     -5.349746      4.032460
  Mo     -4.002187     -4.372006      4.069116
  N      -2.667067     -5.411682      5.047759
  C      -1.722361     -6.094878      4.146250
  C      -2.522351     -7.023363      3.244746
  H      -0.965789     -6.662880      4.702518
  H      -1.174773     -5.356785      3.536448
  H      -3.028120     -7.778729      3.860032
  H      -1.887164     -7.544393      2.509181
  H      -6.646716     -7.184219      3.462307
  H      -5.198245     -7.366994      4.454264
  H      -5.370012     -6.414314      1.553835
  H      -4.671655     -7.960210      2.100123
  H      -3.339705     -3.738694      0.277933
  H      -4.774638     -4.323872      1.100301
  H      -1.968112     -5.519691      1.348285
  H      -3.310596     -6.271262      0.443468
  C       1.463097      0.177438      0.894067
  C       0.365829     -0.744339      1.435978
  C      -0.814154     -1.030378      0.475285
  C      -1.599971      0.262500      0.193848
  C      -0.265123     -1.542205     -0.877682
  C      -1.757959     -2.184666      0.955868
  C      -2.427225     -2.276660      2.356233
  C      -1.347773     -2.438271      3.445383
  C      -3.306536     -1.051607      2.623350
  C      -7.401701     -2.750859      0.525685
  C      -7.232776     -3.716084      1.695571
  C      -8.502154     -4.042301      2.509169
  C      -9.138623     -2.759970      3.073507
  C      -9.547431     -4.712388      1.596982
  C      -8.205276     -5.092928      3.615575
  C      -7.046424     -4.982266      4.655953
  C      -7.373735     -5.976741      5.793073
  C      -7.006320     -3.588037      5.277263
  C      -0.946790     -3.128692     10.411943
  C      -1.462388     -3.607225      9.050790
  C      -0.639141     -4.720805      8.350815
  C      -0.639061     -6.002959      9.195614
  C       0.822446     -4.248833      8.186110
  C      -1.153131     -4.943803      6.897921
  C      -2.473639     -5.680678      6.520811
  C      -3.693266     -5.178370      7.300928
  C      -2.415260     -7.207854      6.736305
  H       1.062302      1.151390      0.584564
  H       2.215099      0.366447      1.674609
  H       1.988347     -0.261125      0.032223
  H       0.824971     -1.701575      1.728595
  H      -0.034637     -0.293833      2.359578
  H      -2.499375      0.055394     -0.406697
  H      -1.915883      0.773348      1.113149
  H      -0.979749      0.966945     -0.379063
  H       0.377360     -2.425946     -0.736813
  H       0.327011     -0.769940     -1.387284
  H      -1.091135     -1.823379     -1.551827
  H      -2.559845     -2.171493      0.203723
  H      -1.200382     -3.125345      0.811969
  H      -0.932202     -1.468395      3.741032
  H      -0.520672     -3.064201      3.082274
  H      -1.744642     -2.912966      4.350477
  H      -3.874302     -1.179233      3.554166
  H      -2.690670     -0.152496      2.730515
  H      -4.013847     -0.893958      1.797848
  H      -6.437638     -2.593032      0.017996
  H      -8.109183     -3.130373     -0.222534
  H      -7.758556     -1.766886      0.855368
  H      -6.465012     -3.312258      2.373589
  H      -6.831160     -4.670455      1.320216
  H      -9.576142     -2.162484      2.263859
  H      -9.951191     -3.007560      3.772616
  H      -8.418866     -2.120205      3.598886
  H     -10.424038     -5.033020      2.182158
  H      -9.128981     -5.601633      1.100577
  H      -9.903713     -4.021883      0.821012
  H      -8.108370     -6.067672      3.112586
  H      -9.125764     -5.178018      4.217168
  H      -6.550336     -6.020323      6.516420
  H      -7.567424     -6.992196      5.423456
  H      -8.274325     -5.641313      6.323341
  H      -8.014985     -3.320760      5.617928
  H      -6.334694     -3.564287      6.145164
  H      -6.688878     -2.824123      4.553209
  H      -0.875721     -3.953958     11.133328
  H       0.045174     -2.653660     10.340036
  H      -1.635540     -2.385156     10.838618
  H      -1.511745     -2.742982      8.365792
  H      -2.499795     -3.959478      9.182199
  H      -0.159570     -6.835167      8.656542
  H      -1.657306     -6.315412      9.479087
  H      -0.074266     -5.843593     10.124362
  H       1.424942     -5.023995      7.685303
  H       1.289543     -4.040922      9.157538
  H       0.878012     -3.330336      7.580286
  H      -0.344188     -5.459664      6.352200
  H      -1.223089     -3.939769      6.442513
  H      -3.655635     -5.561438      8.329901
  H      -3.760071     -4.086191      7.343022
  H      -4.614915     -5.558454      6.837984
  H      -3.314681     -7.677085      6.317532
  H      -1.534299     -7.679261      6.286684
  H      -2.390344     -7.435970      7.804758
  N      -4.089075     -2.826906      5.244660
  H      -4.835715     -2.124861      5.271554
  H      -3.335224     -2.527194      5.878144
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.286790556905
  N      -3.317071     -3.520382      2.414820
  C      -3.676434     -4.248375      1.194460
  C      -3.061327     -5.632679      1.308373
  N      -3.555299     -6.209897      2.577732
  C      -4.841203     -6.909986      2.389424
  C      -5.655376     -6.766882      3.653102
  N      -5.725687     -5.345217      4.040266
  Mo     -4.000447     -4.373292      4.075991
  N      -2.673609     -5.417226      5.060893
  C      -1.732748     -6.109844      4.162378
  C      -2.534894     -7.035886      3.262584
  H      -0.981029     -6.678897      4.720407
  H      -1.181472     -5.379099      3.550754
  H      -3.045881     -7.786038      3.879135
  H      -1.901363     -7.562923      2.529603
  H      -6.657486     -7.179811      3.474640
  H      -5.210669     -7.364479      4.469401
  H      -5.376144     -6.421017      1.564259
  H      -4.683093     -7.967409      2.118132
  H      -3.329424     -3.756903      0.280848
  H      -4.769863     -4.330877      1.102411
  H      -1.968436     -5.538812      1.362135
  H      -3.313587     -6.287895      0.457335
  C       1.410795      0.236822      0.914463
  C       0.328726     -0.704670      1.448399
  C      -0.829443     -1.022971      0.475589
  C      -1.633804      0.254339      0.170766
  C      -0.254433     -1.535774     -0.859824
  C      -1.755413     -2.192311      0.954943
  C      -2.422309     -2.283067      2.354737
  C      -1.340459     -2.442339      3.441509
  C      -3.298081     -1.056248      2.620456
  C      -7.380916     -2.772594      0.489951
  C      -7.220860     -3.727339      1.674394
  C      -8.492651     -4.029969      2.489991
  C      -9.116788     -2.733930      3.038499
  C      -9.542805     -4.697036      1.580424
  C      -8.208864     -5.074614      3.608017
  C      -7.053937     -4.975707      4.655764
  C      -7.391514     -5.974867      5.781901
  C      -7.010168     -3.591248      5.289122
  C      -0.875151     -3.137418     10.408728
  C      -1.425534     -3.607103      9.061463
  C      -0.629758     -4.730851      8.353361
  C      -0.635640     -6.011284      9.198591
  C       0.832641     -4.281711      8.174422
  C      -1.158465     -4.947258      6.903964
  C      -2.482777     -5.677650      6.532904
  C      -3.704960     -5.170810      7.300906
  C      -2.422391     -7.200673      6.758317
  H       0.993814      1.200437      0.585359
  H       2.145082      0.450092      1.703797
  H       1.957106     -0.199930      0.069302
  H       0.802524     -1.651433      1.759414
  H      -0.092757     -0.253576      2.357905
  H      -2.519526      0.024786     -0.441240
  H      -1.972318      0.767508      1.079507
  H      -1.018568      0.966870     -0.396699
  H       0.401763     -2.405532     -0.700328
  H       0.327557     -0.754810     -1.367717
  H      -1.063682     -1.840099     -1.540768
  H      -2.557474     -2.195645      0.200793
  H      -1.183294     -3.126948      0.819114
  H      -0.917766     -1.471510      3.728355
  H      -0.519141     -3.076842      3.079539
  H      -1.738722     -2.908743      4.351235
  H      -3.868872     -1.184635      3.550531
  H      -2.679721     -0.153517      2.729611
  H      -4.003101     -0.899436      1.790450
  H      -6.416789     -2.631553     -0.019193
  H      -8.091359     -3.154093     -0.257155
  H      -7.728954     -1.779536      0.807996
  H      -6.450258     -3.323766      2.351756
  H      -6.828229     -4.691716      1.309199
  H      -9.546205     -2.139730      2.219669
  H      -9.933468     -2.964231      3.738070
  H      -8.391810     -2.097547      3.560159
  H     -10.423433     -5.000521      2.165844
  H      -9.133183     -5.596097      1.094706
  H      -9.889459     -4.011227      0.794822
  H      -8.118322     -6.052472      3.110852
  H      -9.132713     -5.147016      4.205207
  H      -6.572572     -6.026275      6.509670
  H      -7.585578     -6.985042      5.403209
  H      -8.294464     -5.640862      6.308082
  H      -8.017967     -3.321518      5.627140
  H      -6.343079     -3.582482      6.158560
  H      -6.684363     -2.824513      4.575485
  H      -0.800060     -3.963269     11.130225
  H       0.118533     -2.680883     10.316198
  H      -1.542841     -2.382272     10.845713
  H      -1.477563     -2.744050      8.374771
  H      -2.459992     -3.941691      9.213137
  H      -0.173710     -6.847521      8.655529
  H      -1.651775     -6.308297      9.491753
  H      -0.059152     -5.861356     10.122197
  H       1.417137     -5.063835      7.669049
  H       1.311665     -4.082239      9.142209
  H       0.894594     -3.365655      7.567629
  H      -0.358792     -5.469252      6.355070
  H      -1.223821     -3.945635      6.446944
  H      -3.672453     -5.542848      8.330662
  H      -3.775857     -4.080746      7.330580
  H      -4.621871     -5.558293      6.834917
  H      -3.327659     -7.672328      6.348717
  H      -1.543905     -7.674822      6.304622
  H      -2.388736     -7.421014      7.829631
  N      -4.091424     -2.832565      5.249027
  H      -4.841342     -2.137406      5.287830
  H      -3.345752     -2.538245      5.873253
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.286925422980
  N      -3.322915     -3.529653      2.408030
  C      -3.675006     -4.264624      1.191218
  C      -3.053735     -5.643255      1.313502
  N      -3.550386     -6.217874      2.582662
  C      -4.835599     -6.919341      2.392886
  C      -5.655406     -6.772876      3.653337
  N      -5.727212     -5.349751      4.037370
  Mo     -4.003602     -4.377731      4.073707
  N      -2.677232     -5.417156      5.064511
  C      -1.731706     -6.109969      4.171450
  C      -2.530787     -7.040964      3.272030
  H      -0.980577     -6.677079      4.734837
  H      -1.179092     -5.378497      3.560084
  H      -3.042044     -7.790870      3.889780
  H      -1.895292     -7.568780      2.541406
  H      -6.656762     -7.185708      3.470938
  H      -5.215083     -7.369157      4.473775
  H      -5.367860     -6.432984      1.563901
  H      -4.676009     -7.978014      2.125060
  H      -3.328934     -3.776115      0.276890
  H      -4.767215     -4.353440      1.098531
  H      -1.962613     -5.542191      1.371566
  H      -3.297841     -6.303162      0.465166
  C       1.416573      0.224103      0.900674
  C       0.330422     -0.710901      1.439765
  C      -0.834341     -1.020671      0.471323
  C      -1.634086      0.260506      0.173967
  C      -0.266212     -1.531191     -0.869349
  C      -1.763451     -2.187829      0.948517
  C      -2.428868     -2.287575      2.348887
  C      -1.344603     -2.448488      3.434043
  C      -3.311897     -1.064548      2.621321
  C      -7.366889     -2.738055      0.518915
  C      -7.211320     -3.707336      1.685429
  C      -8.490220     -4.026862      2.487346
  C      -9.129019     -2.739993      3.044518
  C      -9.529696     -4.693781      1.563251
  C      -8.206820     -5.078153      3.597959
  C      -7.055949     -4.977076      4.650739
  C      -7.397373     -5.973244      5.780623
  C      -7.013909     -3.588525      5.279479
  C      -0.881227     -3.146408     10.421184
  C      -1.428171     -3.608190      9.068787
  C      -0.628697     -4.726742      8.353208
  C      -0.626988     -6.011920      9.194282
  C       0.832077     -4.271008      8.170478
  C      -1.160784     -4.940306      6.904463
  C      -2.484100     -5.673715      6.537461
  C      -3.705506     -5.169701      7.309386
  C      -2.418354     -7.196801      6.764083
  H       1.004013      1.190274      0.576972
  H       2.157888      0.431403      1.686170
  H       1.955396     -0.214385      0.049462
  H       0.800275     -1.660295      1.745557
  H      -0.084122     -0.258968      2.353768
  H      -2.522033      0.037452     -0.436621
  H      -1.968157      0.771672      1.085509
  H      -1.017218      0.971564     -0.392699
  H       0.386871     -2.404334     -0.716431
  H       0.317673     -0.751961     -1.376354
  H      -1.079583     -1.828816     -1.548627
  H      -2.566123     -2.183201      0.197036
  H      -1.194177     -3.122395      0.804241
  H      -0.920952     -1.479269      3.721514
  H      -0.524520     -3.083665      3.071180
  H      -1.741482     -2.913821      4.344462
  H      -3.882886     -1.201508      3.547888
  H      -2.697820     -0.162662      2.737409
  H      -4.017985     -0.901332      1.793770
  H      -6.397074     -2.585168      0.018826
  H      -8.071250     -3.111141     -0.237394
  H      -7.722886     -1.753290      0.851094
  H      -6.446584     -3.310546      2.372752
  H      -6.809391     -4.662934      1.307538
  H      -9.556590     -2.142082      2.227381
  H      -9.951366     -2.982302      3.736415
  H      -8.411056     -2.101867      3.578346
  H     -10.414502     -5.008770      2.139092
  H      -9.109315     -5.586456      1.071645
  H      -9.874633     -4.003252      0.782248
  H      -8.108415     -6.052949      3.095069
  H      -9.134011     -5.159161      4.190619
  H      -6.580505     -6.022317      6.513992
  H      -7.589529     -6.986053      5.403802
  H      -8.303926     -5.636131      6.302759
  H      -8.022443     -3.317821      5.615015
  H      -6.348852     -3.574990      6.151264
  H      -6.687623     -2.823807      4.563829
  H      -0.805233     -3.978316     11.137132
  H       0.111391     -2.685717     10.333139
  H      -1.551624     -2.395821     10.863794
  H      -1.481143     -2.739466      8.387421
  H      -2.462250     -3.946745      9.217337
  H      -0.162478     -6.844771      8.646703
  H      -1.641507     -6.314439      9.489738
  H      -0.048919     -5.863566     10.117003
  H       1.418592     -5.049104      7.659834
  H       1.313405     -4.073814      9.137436
  H       0.888425     -3.351331      7.566838
  H      -0.360459     -5.459074      6.351506
  H      -1.230891     -3.936895      6.449673
  H      -3.667703     -5.541675      8.340316
  H      -3.778044     -4.079693      7.338577
  H      -4.624013     -5.559572      6.848027
  H      -3.319539     -7.672623      6.350541
  H      -1.534825     -7.667306      6.315164
  H      -2.389098     -7.417064      7.836125
  N      -4.089711     -2.831454      5.232952
  H      -4.845604     -2.145746      5.264913
  H      -3.343139     -2.536406      5.866697
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.286835749575
  N      -3.333232     -3.515139      2.413556
  C      -3.686461     -4.248286      1.193330
  C      -3.059973     -5.627214      1.307525
  N      -3.552402     -6.208047      2.575776
  C      -4.838744     -6.907794      2.385927
  C      -5.654273     -6.767467      3.648860
  N      -5.723137     -5.347181      4.039381
  Mo     -4.000945     -4.375131      4.074717
  N      -2.672127     -5.421300      5.057388
  C      -1.727277     -6.108427      4.159300
  C      -2.530089     -7.034241      3.257432
  H      -0.975127     -6.679775      4.718395
  H      -1.173985     -5.373707      3.550206
  H      -3.039213     -7.787739      3.873370
  H      -1.896712     -7.557628      2.521767
  H      -6.656838     -7.178264      3.466599
  H      -5.211961     -7.367675      4.464551
  H      -5.373544     -6.418028      1.560987
  H      -4.680376     -7.964590      2.112497
  H      -3.344992     -3.755028      0.279205
  H      -4.779620     -4.339001      1.103094
  H      -1.967508     -5.523913      1.364473
  H      -3.304094     -6.284865      0.455111
  C       1.424355      0.212595      0.890950
  C       0.331689     -0.712376      1.434792
  C      -0.840166     -1.012538      0.471515
  C      -1.631079      0.273817      0.180357
  C      -0.282514     -1.526387     -0.874487
  C      -1.775291     -2.173280      0.950795
  C      -2.432818     -2.277750      2.355485
  C      -1.343021     -2.451922      3.431788
  C      -3.307146     -1.052827      2.643123
  C      -7.356342     -2.794809      0.480738
  C      -7.210182     -3.749060      1.673235
  C      -8.481486     -4.032477      2.494695
  C      -9.085725     -2.727353      3.040736
  C      -9.542589     -4.688585      1.592502
  C      -8.204845     -5.076272      3.616505
  C      -7.047624     -4.974027      4.661706
  C      -7.382312     -5.968103      5.797755
  C      -7.001251     -3.580997      5.286396
  C      -0.923827     -3.145878     10.422608
  C      -1.448283     -3.610965      9.059668
  C      -0.636717     -4.727773      8.354027
  C      -0.638302     -6.010119      9.198071
  C       0.824180     -4.265112      8.182866
  C      -1.158031     -4.947246      6.902237
  C      -2.478123     -5.683904      6.530529
  C      -3.699336     -5.183633      7.307757
  C      -2.411003     -7.209330      6.751655
  H       1.019485      1.182234      0.571427
  H       2.171087      0.412974      1.673124
  H       1.955534     -0.230520      0.035275
  H       0.794666     -1.665398      1.736408
  H      -0.075021     -0.256879      2.352623
  H      -2.522131      0.058357     -0.428119
  H      -1.958554      0.785646      1.094532
  H      -1.010897      0.980428     -0.387119
  H       0.365284     -2.404005     -0.727012
  H       0.304617     -0.751400     -1.383843
  H      -1.101994     -1.817889     -1.550188
  H      -2.581971     -2.159629      0.204828
  H      -1.212935     -3.109821      0.797039
  H      -0.910992     -1.489385      3.721584
  H      -0.529455     -3.091013      3.060600
  H      -1.737577     -2.916789      4.340900
  H      -3.877407     -1.191126      3.566263
  H      -2.689806     -0.161777      2.767836
  H      -4.009786     -0.875958      1.821894
  H      -6.392577     -2.669667     -0.030350
  H      -8.071060     -3.167763     -0.265765
  H      -7.688866     -1.794249      0.794664
  H      -6.434646     -3.355672      2.348811
  H      -6.833047     -4.721619      1.311487
  H      -9.513231     -2.130213      2.222675
  H      -9.898604     -2.945356      3.746956
  H      -8.351094     -2.099007      3.553189
  H     -10.423187     -4.977440      2.182626
  H      -9.148002     -5.594376      1.110557
  H      -9.882734     -4.001973      0.804272
  H      -8.119223     -6.058508      3.123672
  H      -9.128504     -5.141510      4.215086
  H      -6.560554     -6.017601      6.525745
  H      -7.580300     -6.983321      5.425241
  H      -8.283314     -5.626775      6.325590
  H      -8.008097     -3.311994      5.630373
  H      -6.325964     -3.561475      6.153388
  H      -6.683642     -2.815666      4.563913
  H      -0.858423     -3.977055     11.140384
  H       0.071043     -2.680858     10.350810
  H      -1.603277     -2.397229     10.854780
  H      -1.492176     -2.742520      8.377802
  H      -2.485990     -3.953983      9.191847
  H      -0.166174     -6.843155      8.656317
  H      -1.654663     -6.316315      9.485678
  H      -0.068711     -5.855768     10.125354
  H       1.419026     -5.042409      7.679170
  H       1.296228     -4.061555      9.153237
  H       0.881703     -3.347054      7.577245
  H      -0.353179     -5.464114      6.353429
  H      -1.228575     -3.943959      6.446519
  H      -3.659445     -5.559600      8.339126
  H      -3.771782     -4.093266      7.342113
  H      -4.618815     -5.571511      6.846795
  H      -3.305873     -7.685836      6.327586
  H      -1.522055     -7.677182      6.310038
  H      -2.391963     -7.433031      7.823144
  N      -4.088350     -2.833492      5.249076
  H      -4.822308     -2.127966      5.271984
  H      -3.332905     -2.538744      5.878678
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287071254331
  N      -3.323601     -3.529944      2.412910
  C      -3.673295     -4.265338      1.193952
  C      -3.049488     -5.644378      1.314114
  N      -3.547828     -6.221944      2.580774
  C      -4.834640     -6.918898      2.387139
  C      -5.655670     -6.774555      3.646328
  N      -5.722403     -5.353907      4.035972
  Mo     -3.997410     -4.386209      4.075823
  N      -2.673724     -5.433238      5.063555
  C      -1.728480     -6.123517      4.168538
  C      -2.530039     -7.049618      3.266474
  H      -0.978225     -6.693878      4.729798
  H      -1.174016     -5.390923      3.559421
  H      -3.042684     -7.800281      3.881890
  H      -1.896051     -7.576017      2.533518
  H      -6.658406     -7.182001      3.460275
  H      -5.219044     -7.375654      4.464235
  H      -5.364701     -6.429110      1.559354
  H      -4.677277     -7.976568      2.116179
  H      -3.326962     -3.774306      0.280310
  H      -4.765776     -4.354719      1.099176
  H      -1.957803     -5.542184      1.375683
  H      -3.290639     -6.303487      0.462870
  C       1.393448      0.244221      0.884338
  C       0.314739     -0.696504      1.428777
  C      -0.848121     -1.021633      0.462661
  C      -1.657838      0.252166      0.158801
  C      -0.278629     -1.535306     -0.875444
  C      -1.768753     -2.193662      0.947863
  C      -2.423424     -2.293775      2.352910
  C      -1.332858     -2.465713      3.428051
  C      -3.294089     -1.066343      2.635839
  C      -7.347559     -2.741207      0.510686
  C      -7.199849     -3.708595      1.685357
  C      -8.476468     -4.010640      2.494881
  C      -9.092918     -2.716829      3.055591
  C      -9.528922     -4.661541      1.577400
  C      -8.201556     -5.066737      3.603032
  C      -7.048384     -4.977504      4.653218
  C      -7.395244     -5.977509      5.778672
  C      -6.996881     -3.591768      5.288443
  C      -0.928974     -3.139454     10.418450
  C      -1.457341     -3.611934      9.062763
  C      -0.639131     -4.724034      8.356097
  C      -0.627322     -6.006846      9.201514
  C       0.818880     -4.250594      8.179102
  C      -1.163136     -4.947004      6.906324
  C      -2.480335     -5.690788      6.537125
  C      -3.704751     -5.193687      7.309565
  C      -2.406757     -7.213983      6.764607
  H       0.974148      1.205506      0.551976
  H       2.131282      0.463480      1.669559
  H       1.936643     -0.196370      0.038500
  H       0.791293     -1.640919      1.741772
  H      -0.102856     -0.241511      2.338859
  H      -2.542891      0.018904     -0.453058
  H      -1.997800      0.763931      1.067533
  H      -1.045721      0.967116     -0.409090
  H       0.382621     -2.401348     -0.717792
  H       0.296861     -0.752983     -1.389294
  H      -1.090859     -1.845762     -1.550885
  H      -2.577208     -2.194618      0.201359
  H      -1.196008     -3.126103      0.801755
  H      -0.895182     -1.501796      3.709930
  H      -0.524103     -3.112021      3.059017
  H      -1.727519     -2.923571      4.341462
  H      -3.861528     -1.200572      3.564521
  H      -2.672778     -0.170205      2.752840
  H      -4.000949     -0.895501      1.812401
  H      -6.379608     -2.601831      0.006792
  H      -8.057271     -3.109670     -0.242872
  H      -7.690255     -1.749289      0.837881
  H      -6.428423     -3.319224      2.368424
  H      -6.813499     -4.671821      1.310886
  H      -9.517158     -2.112104      2.242352
  H      -9.912275     -2.948943      3.752297
  H      -8.364381     -2.090217      3.583469
  H     -10.413333     -4.963819      2.158177
  H      -9.124897     -5.558778      1.084535
  H      -9.867942     -3.966330      0.797802
  H      -8.113156     -6.041428      3.098389
  H      -9.127681     -5.140766      4.197486
  H      -6.577823     -6.038898      6.507895
  H      -7.598751     -6.985727      5.397378
  H      -8.295844     -5.635800      6.305688
  H      -8.003582     -3.317323      5.627836
  H      -6.329164     -3.585246      6.158524
  H      -6.668261     -2.824976      4.575058
  H      -0.852877     -3.967143     11.137602
  H       0.061064     -2.669261     10.338665
  H      -1.611581     -2.393942     10.851759
  H      -1.512638     -2.745774      8.379228
  H      -2.490926     -3.961469      9.202363
  H      -0.149495     -6.836761      8.659034
  H      -1.641255     -6.321257      9.493272
  H      -0.055557     -5.847840     10.126156
  H       1.418495     -5.024069      7.674188
  H       1.293059     -4.043306      9.147521
  H       0.867351     -3.331792      7.572292
  H      -0.356118     -5.459681      6.356103
  H      -1.240135     -3.944363      6.450022
  H      -3.662860     -5.563064      8.342267
  H      -3.785058     -4.103991      7.336471
  H      -4.621436     -5.591031      6.850070
  H      -3.300009     -7.696604      6.342420
  H      -1.515390     -7.679042      6.325855
  H      -2.387120     -7.433099      7.836879
  N      -4.072950     -2.843744      5.250853
  H      -4.815759     -2.142234      5.287977
  H      -3.314191     -2.555608      5.877470
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287099319950
  N      -3.316568     -3.536897      2.403291
  C      -3.661595     -4.281862      1.189532
  C      -3.036018     -5.657738      1.319763
  N      -3.537608     -6.229525      2.588372
  C      -4.825419     -6.926613      2.395894
  C      -5.649012     -6.774319      3.653770
  N      -5.712750     -5.350636      4.037521
  Mo     -3.984982     -4.387303      4.074061
  N      -2.667188     -5.434177      5.069434
  C      -1.721074     -6.130219      4.179790
  C      -2.522307     -7.057558      3.278545
  H      -0.974691     -6.700374      4.745364
  H      -1.162999     -5.401906      3.570343
  H      -3.037838     -7.804979      3.895544
  H      -1.888553     -7.587899      2.548187
  H      -6.652737     -7.180554      3.467254
  H      -5.215888     -7.373188      4.476395
  H      -5.353217     -6.440815      1.563715
  H      -4.668785     -7.986550      2.131147
  H      -3.314745     -3.797755      0.273083
  H      -4.753495     -4.374222      1.094400
  H      -1.945064     -5.552347      1.384001
  H      -3.272543     -6.321876      0.471875
  C       1.384897      0.245549      0.852144
  C       0.312984     -0.700646      1.398355
  C      -0.863902     -1.011307      0.443851
  C      -1.682814      0.264348      0.170452
  C      -0.310275     -1.504003     -0.911535
  C      -1.776730     -2.188527      0.926769
  C      -2.416864     -2.298843      2.337688
  C      -1.315154     -2.473526      3.402481
  C      -3.285324     -1.072142      2.634072
  C      -7.345021     -2.719584      0.519485
  C      -7.194068     -3.695402      1.683504
  C      -8.470917     -4.005206      2.490760
  C      -9.097296     -2.713014      3.050259
  C      -9.519316     -4.663496      1.569865
  C      -8.191198     -5.060867      3.599194
  C      -7.038886     -4.970678      4.651639
  C      -7.388443     -5.969380      5.777246
  C      -6.985158     -3.585091      5.287025
  C      -0.929373     -3.151820     10.446425
  C      -1.459218     -3.610502      9.085297
  C      -0.651709     -4.727103      8.377703
  C      -0.654612     -6.010870      9.218714
  C       0.808253     -4.267556      8.210060
  C      -1.169845     -4.942838      6.923552
  C      -2.482727     -5.690130      6.544229
  C      -3.717596     -5.201860      7.305609
  C      -2.402072     -7.213144      6.771260
  H       0.959346      1.209346      0.540830
  H       2.135025      0.452179      1.629133
  H       1.917592     -0.181946     -0.008867
  H       0.796152     -1.647236      1.690182
  H      -0.093948     -0.259515      2.321832
  H      -2.575365      0.039045     -0.433611
  H      -2.014091      0.759906      1.092247
  H      -1.079407      0.989274     -0.395172
  H       0.357460     -2.370461     -0.776485
  H       0.256001     -0.714236     -1.422588
  H      -1.132039     -1.805727     -1.580032
  H      -2.593098     -2.183458      0.189812
  H      -1.203705     -3.117976      0.765887
  H      -0.863579     -1.510560      3.672996
  H      -0.517244     -3.130957      3.028679
  H      -1.707038     -2.921691      4.325307
  H      -3.851547     -1.214156      3.562696
  H      -2.661463     -0.178005      2.757695
  H      -3.994338     -0.891489      1.813869
  H      -6.378265     -2.575837      0.013785
  H      -8.057794     -3.082199     -0.232647
  H      -7.685505     -1.731658      0.855066
  H      -6.421067     -3.309499      2.367632
  H      -6.807228     -4.654787      1.301315
  H      -9.523683     -2.111689      2.235126
  H      -9.917901     -2.948855      3.744633
  H      -8.373232     -2.080231      3.580882
  H     -10.404955     -4.970874      2.147833
  H      -9.108059     -5.560125      1.077946
  H      -9.860669     -3.969505      0.789055
  H      -8.098960     -6.035523      3.094018
  H      -9.117701     -5.138153      4.192410
  H      -6.572888     -6.030075      6.510870
  H      -7.590398     -6.978968      5.395562
  H      -8.291320     -5.625912      6.300308
  H      -7.991283     -3.308031      5.624933
  H      -6.318595     -3.581440      6.158247
  H      -6.653208     -2.818886      4.574674
  H      -0.865642     -3.984613     11.162584
  H       0.065874     -2.693513     10.373305
  H      -1.603302     -2.400175     10.880352
  H      -1.502634     -2.740824      8.404940
  H      -2.495147     -3.949015      9.218970
  H      -0.183943     -6.842231      8.675243
  H      -1.669826     -6.315628      9.505206
  H      -0.085128     -5.860490     10.146742
  H       1.401476     -5.044115      7.706051
  H       1.278578     -4.067849      9.181949
  H       0.868363     -3.349087      7.606672
  H      -0.361082     -5.453153      6.374844
  H      -1.243997     -3.938824      6.470616
  H      -3.683162     -5.569625      8.337165
  H      -3.807766     -4.112343      7.330815
  H      -4.625269     -5.607891      6.838052
  H      -3.286889     -7.701671      6.339916
  H      -1.503616     -7.672325      6.342621
  H      -2.392860     -7.432249      7.842880
  N      -4.055436     -2.844890      5.241352
  H      -4.805761     -2.150454      5.285559
  H      -3.298954     -2.561665      5.863463
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287274816894
  N      -3.323945     -3.540694      2.407507
  C      -3.662443     -4.289002      1.193154
  C      -3.031484     -5.662471      1.325334
  N      -3.535974     -6.236596      2.591520
  C      -4.824384     -6.931075      2.394295
  C      -5.651369     -6.780173      3.649487
  N      -5.712032     -5.358334      4.037468
  Mo     -3.983797     -4.397241      4.077945
  N      -2.667899     -5.448604      5.073154
  C      -1.720706     -6.143484      4.183724
  C      -2.522632     -7.067984      3.280342
  H      -0.975256     -6.715478      4.749256
  H      -1.160707     -5.414475      3.575981
  H      -3.039752     -7.815848      3.895430
  H      -1.889292     -7.597346      2.549052
  H      -6.655782     -7.182047      3.458039
  H      -5.222946     -7.382769      4.471292
  H      -5.349324     -6.443530      1.561663
  H      -4.668331     -7.990275      2.128166
  H      -3.315773     -3.803966      0.276757
  H      -4.753608     -4.385278      1.095510
  H      -1.941421     -5.552701      1.395045
  H      -3.261155     -6.327233      0.475895
  C       1.355977      0.262093      0.836319
  C       0.285662     -0.681879      1.391031
  C      -0.883484     -1.012515      0.434954
  C      -1.704038      0.255613      0.140550
  C      -0.322011     -1.519202     -0.909884
  C      -1.790865     -2.191385      0.925483
  C      -2.420475     -2.304829      2.341045
  C      -1.311277     -2.489588      3.395631
  C      -3.282785     -1.077065      2.650964
  C      -7.305998     -2.695537      0.536455
  C      -7.169128     -3.680355      1.693722
  C      -8.453029     -3.986551      2.491504
  C      -9.072458     -2.695296      3.059161
  C      -9.501218     -4.628632      1.559854
  C      -8.186392     -5.052348      3.592366
  C      -7.038031     -4.976233      4.650110
  C      -7.398062     -5.981043      5.766529
  C      -6.979115     -3.595954      5.295456
  C      -0.955433     -3.148106     10.443712
  C      -1.473690     -3.610928      9.079775
  C      -0.654812     -4.722811      8.376954
  C      -0.648219     -6.004432      9.221624
  C       0.802382     -4.251467      8.209159
  C      -1.171325     -4.946114      6.923918
  C      -2.480464     -5.700889      6.548320
  C      -3.716316     -5.217065      7.310473
  C      -2.390581     -7.222445      6.780448
  H       0.929858      1.220517      0.507718
  H       2.100323      0.484779      1.614442
  H       1.893721     -0.177328     -0.015236
  H       0.769532     -1.623267      1.699073
  H      -0.126524     -0.228091      2.305711
  H      -2.589219      0.018319     -0.468949
  H      -2.044350      0.761011      1.052853
  H      -1.099580      0.976414     -0.426780
  H       0.348445     -2.379311     -0.760935
  H       0.241458     -0.731803     -1.427314
  H      -1.137640     -1.835489     -1.577954
  H      -2.611833     -2.190426      0.193451
  H      -1.215745     -3.118916      0.761720
  H      -0.846923     -1.532592      3.660450
  H      -0.524583     -3.157213      3.016216
  H      -1.700044     -2.930592      4.322018
  H      -3.844440     -1.223480      3.582919
  H      -2.654005     -0.186271      2.777131
  H      -3.997079     -0.887564      1.835624
  H      -6.333795     -2.554693      0.038980
  H      -8.015459     -3.048221     -0.224601
  H      -7.644395     -1.707871      0.878093
  H      -6.397603     -3.306356      2.385660
  H      -6.786329     -4.639389      1.305174
  H      -9.490258     -2.084212      2.246771
  H      -9.898580     -2.930830      3.748063
  H      -8.345957     -2.072846      3.598416
  H     -10.392496     -4.932568      2.130667
  H      -9.094747     -5.524321      1.063083
  H      -9.831931     -3.926382      0.782908
  H      -8.096757     -6.023238      3.079974
  H      -9.116499     -5.128938      4.180598
  H      -6.585505     -6.053848      6.502209
  H      -7.606331     -6.985321      5.375953
  H      -8.300391     -5.635429      6.289534
  H      -7.984676     -3.316602      5.633368
  H      -6.314168     -3.601696      6.167632
  H      -6.642229     -2.826356      4.589766
  H      -0.892226     -3.979792     11.160694
  H       0.038202     -2.684473     10.376812
  H      -1.636481     -2.399791     10.872834
  H      -1.518316     -2.741813      8.399044
  H      -2.508988     -3.956056      9.207163
  H      -0.169599     -6.833593      8.681347
  H      -1.661874     -6.317041      9.507886
  H      -0.080942     -5.846651     10.149552
  H       1.402997     -5.024752      7.708190
  H       1.270361     -4.044949      9.180742
  H       0.855425     -3.333935      7.603029
  H      -0.360087     -5.453264      6.376522
  H      -1.251004     -3.944141      6.468315
  H      -3.675563     -5.578596      8.344856
  H      -3.814214     -4.128687      7.328694
  H      -4.623087     -5.632259      6.848036
  H      -3.269697     -7.718711      6.344642
  H      -1.485072     -7.676688      6.359704
  H      -2.387004     -7.438022      7.853689
  N      -4.048273     -2.858235      5.253030
  H      -4.788257     -2.154711      5.299621
  H      -3.285949     -2.581342      5.872280
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287400881642
  N      -3.323392     -3.557149      2.403837
  C      -3.647517     -4.319057      1.191798
  C      -3.010087     -5.689444      1.336013
  N      -3.526324     -6.261573      2.597871
  C      -4.818627     -6.945642      2.389513
  C      -5.656357     -6.788740      3.636138
  N      -5.705708     -5.368380      4.028483
  Mo     -3.971236     -4.421100      4.077744
  N      -2.669166     -5.486000      5.080750
  C      -1.719386     -6.185056      4.197697
  C      -2.523100     -7.102557      3.288761
  H      -0.982330     -6.763095      4.767721
  H      -1.149110     -5.459570      3.595132
  H      -3.048805     -7.847420      3.900016
  H      -1.890847     -7.634715      2.558541
  H      -6.663055     -7.177876      3.432645
  H      -5.243327     -7.398297      4.459860
  H      -5.332648     -6.455213      1.552218
  H      -4.667517     -8.005761      2.124861
  H      -3.297940     -3.837734      0.274820
  H      -4.738347     -4.420939      1.087274
  H      -1.920560     -5.572746      1.419705
  H      -3.225078     -6.360100      0.485878
  C       1.304635      0.306368      0.807939
  C       0.257419     -0.659816      1.368365
  C      -0.912212     -1.010748      0.419738
  C      -1.759009      0.243234      0.132177
  C      -0.351503     -1.504786     -0.929365
  C      -1.797592     -2.205299      0.915030
  C      -2.405004     -2.331280      2.337414
  C      -1.283819     -2.543228      3.370282
  C      -3.244990     -1.096331      2.673524
  C      -7.268230     -2.658425      0.544448
  C      -7.144147     -3.655274      1.697789
  C      -8.427546     -3.945837      2.500120
  C      -9.018984     -2.651051      3.083468
  C      -9.491069     -4.557582      1.569033
  C      -8.175399     -5.027427      3.588134
  C      -7.027043     -4.977838      4.645831
  C      -7.402890     -5.991873      5.749095
  C      -6.949365     -3.607450      5.308907
  C      -1.031314     -3.137140     10.439242
  C      -1.524358     -3.613188      9.073440
  C      -0.672308     -4.708532      8.379633
  C      -0.632465     -5.987131      9.232166
  C       0.775473     -4.198430      8.208860
  C      -1.183350     -4.950809      6.928934
  C      -2.480866     -5.727067      6.557962
  C      -3.724402     -5.255730      7.314166
  C      -2.369098     -7.244566      6.803440
  H       0.857002      1.256644      0.481029
  H       2.049543      0.543074      1.581716
  H       1.846267     -0.121361     -0.045470
  H       0.763005     -1.591962      1.672468
  H      -0.157608     -0.216060      2.285465
  H      -2.639660     -0.008828     -0.478828
  H      -2.109898      0.736579      1.046652
  H      -1.169044      0.979930     -0.431770
  H       0.340079     -2.349809     -0.785968
  H       0.189085     -0.704516     -1.453160
  H      -1.166519     -1.839943     -1.589409
  H      -2.629576     -2.209400      0.195238
  H      -1.213811     -3.125317      0.737290
  H      -0.785809     -1.602065      3.620282
  H      -0.527941     -3.240560      2.981573
  H      -1.669237     -2.962152      4.304273
  H      -3.802751     -1.245920      3.604029
  H      -2.603134     -0.217133      2.810779
  H      -3.958568     -0.883707      1.866273
  H      -6.296376     -2.530417      0.044956
  H      -7.985535     -2.995166     -0.218428
  H      -7.589198     -1.665043      0.892802
  H      -6.362950     -3.302241      2.389482
  H      -6.782872     -4.619845      1.300297
  H      -9.432402     -2.025313      2.281004
  H      -9.841637     -2.879346      3.776915
  H      -8.278883     -2.046890      3.620056
  H     -10.384897     -4.847543      2.141106
  H      -9.105975     -5.455895      1.064406
  H      -9.809171     -3.842561      0.799034
  H      -8.097100     -5.993273      3.065109
  H      -9.106257     -5.100142      4.175270
  H      -6.591430     -6.093814      6.478755
  H      -7.635133     -6.983894      5.345384
  H      -8.294339     -5.636399      6.280880
  H      -7.950505     -3.320939      5.653628
  H      -6.282805     -3.632614      6.178696
  H      -6.604801     -2.832725      4.613359
  H      -0.961129     -3.964923     11.158064
  H      -0.045547     -2.656225     10.381538
  H      -1.732025     -2.400235     10.859070
  H      -1.580377     -2.745628      8.391829
  H      -2.554687     -3.979800      9.191106
  H      -0.128391     -6.807239      8.697899
  H      -1.640536     -6.327023      9.519923
  H      -0.070547     -5.808634     10.158866
  H       1.399079     -4.959172      7.712745
  H       1.237925     -3.974073      9.179196
  H       0.804253     -3.280929      7.597215
  H      -0.363150     -5.447403      6.384847
  H      -1.278111     -3.952991      6.467714
  H      -3.674772     -5.600638      8.354643
  H      -3.842309     -4.170363      7.314976
  H      -4.624423     -5.695601      6.859485
  H      -3.226205     -7.762151      6.348181
  H      -1.443168     -7.684086      6.413802
  H      -2.391759     -7.451194      7.877728
  N      -4.016193     -2.883378      5.259223
  H      -4.747608     -2.174377      5.312644
  H      -3.241156     -2.621462      5.879826
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287542278409
  N      -3.328100     -3.562608      2.405201
  C      -3.645600     -4.332454      1.196522
  C      -2.998906     -5.696632      1.345768
  N      -3.515110     -6.268402      2.607294
  C      -4.807263     -6.952773      2.398606
  C      -5.647590     -6.791657      3.643113
  N      -5.693403     -5.371031      4.032360
  Mo     -3.958942     -4.427768      4.083304
  N      -2.658780     -5.495164      5.087839
  C      -1.706448     -6.190091      4.204928
  C      -2.510739     -7.109031      3.297092
  H      -0.966742     -6.766712      4.774991
  H      -1.137349     -5.462457      3.601798
  H      -3.035473     -7.854268      3.909343
  H      -1.879283     -7.640508      2.565900
  H      -6.655373     -7.177681      3.437065
  H      -5.238725     -7.400793      4.469839
  H      -5.319540     -6.466001      1.557984
  H      -4.655895     -8.013682      2.138411
  H      -3.298597     -3.853116      0.277045
  H      -4.735205     -4.441187      1.092321
  H      -1.910742     -5.572157      1.432965
  H      -3.205881     -6.370470      0.496155
  C       1.257402      0.323571      0.752943
  C       0.219415     -0.644465      1.326330
  C      -0.953509     -1.009558      0.388168
  C      -1.809570      0.236166      0.100207
  C      -0.400403     -1.507501     -0.962560
  C      -1.826095     -2.208069      0.895983
  C      -2.406534     -2.338777      2.329214
  C      -1.265753     -2.561563      3.338830
  C      -3.233127     -1.101159      2.687129
  C      -7.214054     -2.619946      0.565174
  C      -7.106900     -3.632938      1.703978
  C      -8.397759     -3.921067      2.496125
  C      -8.986251     -2.626473      3.085836
  C      -9.459717     -4.520316      1.552971
  C      -8.157289     -5.011693      3.578051
  C      -7.014591     -4.972407      4.644085
  C      -7.405794     -5.986818      5.743257
  C      -6.929574     -3.602537      5.311323
  C      -1.073376     -3.154791     10.474823
  C      -1.547945     -3.617483      9.096030
  C      -0.691482     -4.709766      8.405260
  C      -0.656526     -5.989185      9.254228
  C       0.754798     -4.198122      8.248550
  C      -1.191938     -4.948656      6.948956
  C      -2.476106     -5.742881      6.565957
  C      -3.734231     -5.299536      7.320165
  C      -2.339750     -7.262671      6.802508
  H       0.803763      1.269090      0.421588
  H       2.004179      0.570870      1.520453
  H       1.796166     -0.108690     -0.100032
  H       0.731577     -1.571749      1.632663
  H      -0.191512     -0.196072      2.243506
  H      -2.688901     -0.025161     -0.508276
  H      -2.161578      0.729442      1.014053
  H      -1.227135      0.975064     -0.466937
  H       0.300247     -2.343913     -0.820618
  H       0.126928     -0.705227     -1.496335
  H      -1.217499     -1.856278     -1.612548
  H      -2.670591     -2.215665      0.190617
  H      -1.241611     -3.124914      0.706611
  H      -0.738920     -1.627045      3.561666
  H      -0.536403     -3.282608      2.942645
  H      -1.638835     -2.958687      4.288911
  H      -3.780390     -1.256254      3.622734
  H      -2.583280     -0.226561      2.825771
  H      -3.954624     -0.876014      1.889945
  H      -6.238904     -2.496636      0.070738
  H      -7.931984     -2.936837     -0.202945
  H      -7.523544     -1.629470      0.926074
  H      -6.324941     -3.298397      2.403011
  H      -6.754808     -4.595355      1.294710
  H      -9.390755     -1.992679      2.284691
  H      -9.815940     -2.854788      3.771749
  H      -8.246136     -2.029977      3.632689
  H     -10.360154     -4.807984      2.116474
  H      -9.076541     -5.418485      1.044858
  H      -9.767657     -3.797582      0.785732
  H      -8.078444     -5.975276      3.049111
  H      -9.092762     -5.084353      4.158409
  H      -6.600583     -6.098407      6.481704
  H      -7.643307     -6.977314      5.333918
  H      -8.299631     -5.623553      6.268726
  H      -7.930507     -3.308457      5.652652
  H      -6.265545     -3.635657      6.184535
  H      -6.576114     -2.827433      4.618584
  H      -1.021538     -3.988198     11.189596
  H      -0.083130     -2.680615     10.437913
  H      -1.774448     -2.415483     10.887785
  H      -1.590493     -2.744501      8.420154
  H      -2.580678     -3.981341      9.194102
  H      -0.149335     -6.806556      8.720762
  H      -1.664211     -6.330087      9.533823
  H      -0.101570     -5.812985     10.185961
  H       1.382611     -4.956412      7.756217
  H       1.207725     -3.974856      9.223565
  H       0.787775     -3.280785      7.639142
  H      -0.362360     -5.430858      6.403028
  H      -1.296399     -3.947155      6.494212
  H      -3.680237     -5.644298      8.361652
  H      -3.879895     -4.215352      7.319897
  H      -4.621907     -5.761064      6.862876
  H      -3.179486     -7.792036      6.329620
  H      -1.397919     -7.684218      6.425240
  H      -2.376880     -7.477948      7.876931
  N      -3.986216     -2.898566      5.279446
  H      -4.705975     -2.176722      5.350764
  H      -3.193988     -2.645162      5.878851
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287602066027
  N      -3.325339     -3.575090      2.398831
  C      -3.634713     -4.356712      1.194373
  C      -2.984398     -5.718507      1.352689
  N      -3.504922     -6.286100      2.615339
  C      -4.800618     -6.966156      2.406187
  C      -5.643451     -6.795824      3.648720
  N      -5.681276     -5.373116      4.034430
  Mo     -3.940871     -4.440340      4.084034
  N      -2.649735     -5.514637      5.094612
  C      -1.699096     -6.218861      4.216788
  C      -2.505962     -7.132693      3.306973
  H      -0.967101     -6.799191      4.790562
  H      -1.121944     -5.498565      3.615130
  H      -3.036524     -7.874120      3.918368
  H      -1.876631     -7.668323      2.576803
  H      -6.653674     -7.176166      3.440908
  H      -5.240865     -7.405066      4.478896
  H      -5.308765     -6.481421      1.561804
  H      -4.653102     -8.029142      2.151278
  H      -3.288321     -3.883327      0.271989
  H      -4.723899     -4.469972      1.089375
  H      -1.896327     -5.590746      1.444269
  H      -3.185430     -6.397195      0.504896
  C       1.229431      0.334596      0.712286
  C       0.199827     -0.638210      1.291810
  C      -0.985812     -0.995172      0.367051
  C      -1.850111      0.250055      0.104460
  C      -0.449213     -1.476439     -0.998230
  C      -1.847255     -2.200606      0.874329
  C      -2.399205     -2.352513      2.317588
  C      -1.238854     -2.593873      3.301026
  C      -3.215677     -1.117733      2.712820
  C      -7.179105     -2.586097      0.583607
  C      -7.081408     -3.613789      1.707922
  C      -8.376233     -3.900631      2.493843
  C      -8.965178     -2.605325      3.085571
  C      -9.436736     -4.494127      1.542528
  C      -8.141712     -4.996123      3.573012
  C      -7.001801     -4.967781      4.643334
  C      -7.403388     -5.984013      5.736376
  C      -6.907744     -3.603180      5.318477
  C      -1.120508     -3.160474     10.490628
  C      -1.574411     -3.618654      9.102548
  C      -0.706339     -4.705735      8.420139
  C      -0.669850     -5.983248      9.269862
  C       0.736574     -4.184809      8.273684
  C      -1.196112     -4.951401      6.961579
  C      -2.473236     -5.753286      6.573986
  C      -3.739079     -5.314125      7.312216
  C      -2.329761     -7.267459      6.823314
  H       0.770220      1.282028      0.399336
  H       1.989018      0.573688      1.469880
  H       1.755477     -0.088794     -0.155333
  H       0.718401     -1.566649      1.579424
  H      -0.199083     -0.199667      2.221128
  H      -2.736583     -0.007532     -0.495281
  H      -2.192201      0.731756      1.028857
  H      -1.277488      0.995766     -0.463646
  H       0.260217     -2.309276     -0.876633
  H       0.064401     -0.666758     -1.532261
  H      -1.274369     -1.823624     -1.638833
  H      -2.705687     -2.199060      0.186935
  H      -1.264786     -3.112409      0.658751
  H      -0.682554     -1.671552      3.501727
  H      -0.537398     -3.337143      2.894662
  H      -1.602586     -2.971397      4.265636
  H      -3.751967     -1.290289      3.655865
  H      -2.556922     -0.252528      2.859139
  H      -3.950056     -0.869397      1.931440
  H      -6.202124     -2.465252      0.091548
  H      -7.899749     -2.886638     -0.188458
  H      -7.479986     -1.598551      0.957807
  H      -6.297475     -3.294544      2.412353
  H      -6.736727     -4.573757      1.286234
  H      -9.366015     -1.969002      2.283464
  H      -9.798744     -2.833112      3.767728
  H      -8.225767     -2.010700      3.638112
  H     -10.342428     -4.778539      2.099635
  H      -9.054088     -5.393967      1.034581
  H      -9.736995     -3.768009      0.774784
  H      -8.063702     -5.957804      3.040221
  H      -9.079237     -5.068059      4.149614
  H      -6.600989     -6.108156      6.476883
  H      -7.649664     -6.969831      5.320648
  H      -8.294922     -5.614404      6.261389
  H      -7.906556     -3.301885      5.657885
  H      -6.247725     -3.649407      6.193486
  H      -6.544109     -2.827728      4.633127
  H      -1.080482     -3.996450     11.203778
  H      -0.128955     -2.686877     10.471187
  H      -1.827077     -2.422036     10.895097
  H      -1.608929     -2.743391      8.429256
  H      -2.607564     -3.985386      9.183531
  H      -0.151992     -6.796947      8.741750
  H      -1.676814     -6.331560      9.540150
  H      -0.124665     -5.801709     10.206629
  H       1.372409     -4.939117      7.786790
  H       1.180707     -3.957737      9.251961
  H       0.768188     -3.268320      7.664139
  H      -0.363532     -5.431729      6.422856
  H      -1.300466     -3.953602      6.503305
  H      -3.689280     -5.641737      8.356922
  H      -3.896549     -4.234201      7.294696
  H      -4.616207     -5.793680      6.854203
  H      -3.155067     -7.808523      6.337373
  H      -1.378293     -7.682985      6.470140
  H      -2.387480     -7.472972      7.896988
  N      -3.955597     -2.913772      5.282829
  H      -4.673972     -2.190743      5.365947
  H      -3.163153     -2.672416      5.878358
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287670991445
  N      -3.321177     -3.574774      2.394954
  C      -3.628454     -4.357537      1.191615
  C      -2.977963     -5.718197      1.352442
  N      -3.499723     -6.285289      2.614367
  C      -4.795440     -6.964417      2.404079
  C      -5.639509     -6.793264      3.645264
  N      -5.677686     -5.370741      4.030346
  Mo     -3.937073     -4.438785      4.081656
  N      -2.648123     -5.514143      5.094248
  C      -1.695960     -6.217610      4.217482
  C      -2.501456     -7.131682      3.306748
  H      -0.964283     -6.797888      4.791959
  H      -1.118344     -5.496926      3.616802
  H      -3.032343     -7.873445      3.917311
  H      -1.871250     -7.666903      2.577180
  H      -6.649430     -7.173148      3.436843
  H      -5.237585     -7.402118      4.475924
  H      -5.302460     -6.479608      1.559104
  H      -4.648102     -8.027478      2.149901
  H      -3.280965     -3.884418      0.269629
  H      -4.717017     -4.471826      1.085456
  H      -1.890899     -5.589805      1.445521
  H      -3.177068     -6.397374      0.505625
  C       1.226116      0.340949      0.700356
  C       0.202217     -0.637177      1.281970
  C      -0.984808     -0.997442      0.360207
  C      -1.853791      0.245784      0.100819
  C      -0.450660     -1.476903     -1.006345
  C      -1.842698     -2.204962      0.869919
  C      -2.392389     -2.354306      2.313644
  C      -1.232174     -2.597026      3.296662
  C      -3.204915     -1.116562      2.706346
  C      -7.186934     -2.583467      0.584078
  C      -7.085343     -3.611261      1.709731
  C      -8.376330     -3.896617      2.502243
  C      -8.958034     -2.601883      3.099101
  C      -9.443050     -4.485773      1.557349
  C      -8.138826     -4.993990      3.577975
  C      -6.996020     -4.966700      4.643386
  C      -7.394585     -5.984176      5.736071
  C      -6.898712     -3.603442      5.319900
  C      -1.138737     -3.162969     10.497117
  C      -1.587660     -3.618483      9.107058
  C      -0.717125     -4.704035      8.426429
  C      -0.680630     -5.981805      9.275302
  C       0.724931     -4.180836      8.283697
  C      -1.202859     -4.949436      6.966550
  C      -2.475011     -5.757639      6.573675
  C      -3.747126     -5.330470      7.311744
  C      -2.322914     -7.273828      6.815883
  H       0.762183      1.287473      0.390047
  H       1.987787      0.581855      1.455824
  H       1.750458     -0.079024     -0.169511
  H       0.725274     -1.564330      1.567020
  H      -0.195567     -0.201588      2.212701
  H      -2.741477     -0.014208     -0.496231
  H      -2.194518      0.725565      1.026654
  H      -1.285413      0.993980     -0.468665
  H       0.262675     -2.306810     -0.886604
  H       0.057646     -0.665069     -1.542664
  H      -1.276584     -1.827829     -1.643991
  H      -2.702581     -2.205403      0.183906
  H      -1.259850     -3.116778      0.654641
  H      -0.671132     -1.676607      3.491285
  H      -0.535352     -3.346114      2.893694
  H      -1.595327     -2.968299      4.262788
  H      -3.739744     -1.285869      3.648346
  H      -2.545157     -0.250428      2.850789
  H      -3.937944     -0.870163      1.924570
  H      -6.211343     -2.463075      0.088967
  H      -7.910705     -2.885500     -0.186067
  H      -7.486570     -1.594061      0.958078
  H      -6.297653     -3.292117      2.410403
  H      -6.744297     -4.572861      1.288069
  H      -9.362439     -1.963482      2.301633
  H      -9.786573     -2.829832      3.786240
  H      -8.214506     -2.009618      3.646363
  H     -10.346428     -4.768010      2.119155
  H      -9.066378     -5.385734      1.047245
  H      -9.744218     -3.757936      0.791984
  H      -8.062484     -5.954468      3.043526
  H      -9.074150     -5.067358      4.157649
  H      -6.589319     -6.112008      6.470687
  H      -7.646692     -6.967876      5.320392
  H      -8.281162     -5.613780      6.266502
  H      -7.896078     -3.302464      5.663496
  H      -6.236048     -3.651907      6.192308
  H      -6.536738     -2.826765      4.634213
  H      -1.103389     -3.999606     11.209513
  H      -0.146316     -2.691878     10.482526
  H      -1.845305     -2.423554     10.898967
  H      -1.619561     -2.742318      8.435064
  H      -2.620884     -3.984816      9.183105
  H      -0.160057     -6.794070      8.748247
  H      -1.687364     -6.332037      9.542418
  H      -0.138393     -5.800025     10.213657
  H       1.362932     -4.933683      7.797935
  H       1.166403     -3.953590      9.263071
  H       0.756497     -3.264124      7.674797
  H      -0.366305     -5.424619      6.427985
  H      -1.310963     -3.950548      6.510172
  H      -3.696789     -5.661265      8.356015
  H      -3.914336     -4.250355      7.296699
  H      -4.618985     -5.816690      6.851287
  H      -3.141510     -7.816692      6.322212
  H      -1.366596     -7.682022      6.465532
  H      -2.386290     -7.486597      7.888208
  N      -3.949558     -2.913192      5.277304
  H      -4.671604     -2.196490      5.365212
  H      -3.154426     -2.670999      5.872047
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287699525034
  N      -3.321931     -3.573259      2.400630
  C      -3.632780     -4.354826      1.196598
  C      -2.984103     -5.717707      1.353609
  N      -3.502706     -6.285271      2.616532
  C      -4.799206     -6.963422      2.409423
  C      -5.640431     -6.790293      3.651909
  N      -5.678163     -5.367042      4.033227
  Mo     -3.935967     -4.438501      4.086063
  N      -2.647246     -5.517722      5.095270
  C      -1.695914     -6.218820      4.216059
  C      -2.503093     -7.131986      3.305800
  H      -0.962160     -6.799514      4.788578
  H      -1.119621     -5.496487      3.614671
  H      -3.032500     -7.875154      3.916367
  H      -1.873871     -7.665699      2.574238
  H      -6.650734     -7.170591      3.446220
  H      -5.236777     -7.397102      4.483241
  H      -5.307484     -6.478817      1.565150
  H      -4.653297     -8.026864      2.155921
  H      -3.286601     -3.880303      0.274779
  H      -4.722364     -4.467218      1.092284
  H      -1.895554     -5.592416      1.443241
  H      -3.187906     -6.396042      0.506035
  C       1.222239      0.343060      0.702526
  C       0.205739     -0.643616      1.281385
  C      -0.985220     -1.001457      0.363877
  C      -1.858970      0.241648      0.114605
  C      -0.457182     -1.475136     -1.007139
  C      -1.840505     -2.210969      0.874809
  C      -2.387322     -2.358263      2.319308
  C      -1.227633     -2.606019      3.300417
  C      -3.190621     -1.116386      2.712339
  C      -7.186405     -2.583501      0.577059
  C      -7.086967     -3.613935      1.701071
  C      -8.377703     -3.898117      2.494040
  C      -8.961200     -2.602066      3.087373
  C      -9.443636     -4.490753      1.549766
  C      -8.139276     -4.992376      3.573507
  C      -6.998228     -4.959081      4.642191
  C      -7.398710     -5.970267      5.741426
  C      -6.903283     -3.590296      5.311073
  C      -1.147431     -3.167389     10.496120
  C      -1.592619     -3.622752      9.106097
  C      -0.714281     -4.701832      8.423109
  C      -0.665851     -5.981120      9.271204
  C       0.724179     -4.167222      8.276449
  C      -1.202042     -4.948857      6.964343
  C      -2.471308     -5.762271      6.573956
  C      -3.744019     -5.340495      7.314263
  C      -2.313302     -7.277810      6.815723
  H       0.752579      1.290676      0.403109
  H       1.987441      0.579529      1.455336
  H       1.743036     -0.066868     -0.173161
  H       0.734547     -1.570878      1.556831
  H      -0.189138     -0.217268      2.216702
  H      -2.750332     -0.017895     -0.477265
  H      -2.195063      0.716714      1.044570
  H      -1.296159      0.993752     -0.456184
  H       0.260711     -2.302738     -0.893609
  H       0.044477     -0.659772     -1.545256
  H      -1.286073     -1.827688     -1.640554
  H      -2.702315     -2.211253      0.190765
  H      -1.258509     -3.123248      0.658357
  H      -0.659052     -1.689292      3.488226
  H      -0.537364     -3.362142      2.899724
  H      -1.590004     -2.969984      4.268249
  H      -3.720395     -1.279552      3.656353
  H      -2.527047     -0.252238      2.851395
  H      -3.923992     -0.871348      1.933141
  H      -6.211869     -2.465696      0.080360
  H      -7.912205     -2.880049     -0.192038
  H      -7.480777     -1.594544      0.954142
  H      -6.298780     -3.297422      2.402128
  H      -6.748100     -4.575721      1.277986
  H      -9.367149     -1.966391      2.288030
  H      -9.788938     -2.829208      3.775647
  H      -8.218469     -2.007075      3.632902
  H     -10.347677     -4.770590      2.111374
  H      -9.066598     -5.392976      1.043457
  H      -9.743812     -3.765478      0.781130
  H      -8.059873     -5.954888      3.041974
  H      -9.075803     -5.065613      4.151714
  H      -6.594340     -6.093701      6.480760
  H      -7.649148     -6.957892      5.330287
  H      -8.287969     -5.595443      6.267725
  H      -7.901826     -3.286841      5.649908
  H      -6.242900     -3.633598      6.186980
  H      -6.539578     -2.817194      4.621749
  H      -1.109824     -4.004586     11.207393
  H      -0.156985     -2.693432     10.482917
  H      -1.857491     -2.430506     10.897915
  H      -1.630085     -2.745083      8.435803
  H      -2.623629     -3.995101      9.181014
  H      -0.137995     -6.788758      8.743125
  H      -1.670097     -6.340728      9.538959
  H      -0.124560     -5.795972     10.209248
  H       1.367474     -4.914782      7.788122
  H       1.166821     -3.937725      9.254843
  H       0.746787     -3.248879      7.668025
  H      -0.363687     -5.419363      6.422906
  H      -1.317114     -3.949614      6.508851
  H      -3.688456     -5.667756      8.360269
  H      -3.917293     -4.261637      7.295810
  H      -4.614465     -5.833990      6.857577
  H      -3.129753     -7.823024      6.319710
  H      -1.354386     -7.681957      6.466243
  H      -2.378023     -7.492007      7.888385
  N      -3.945023     -2.915969      5.289212
  H      -4.666592     -2.199576      5.383087
  H      -3.146771     -2.674896      5.883636
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287748800685
  N      -3.320146     -3.577982      2.398085
  C      -3.632079     -4.361332      1.195406
  C      -2.983153     -5.723873      1.352125
  N      -3.499840     -6.290520      2.616230
  C      -4.797939     -6.967135      2.412136
  C      -5.637254     -6.790542      3.655815
  N      -5.673087     -5.366332      4.034280
  Mo     -3.929056     -4.441941      4.085567
  N      -2.641621     -5.523809      5.093941
  C      -1.691345     -6.225900      4.214496
  C      -2.500034     -7.138033      3.304189
  H      -0.958292     -6.807500      4.786852
  H      -1.114122     -5.504555      3.612980
  H      -3.029333     -7.881375      3.914784
  H      -1.871756     -7.671761      2.571746
  H      -6.648355     -7.170410      3.452824
  H      -5.232653     -7.395766      4.487845
  H      -5.306730     -6.482941      1.567909
  H      -4.654079     -8.031336      2.160124
  H      -3.287982     -3.887721      0.272628
  H      -4.721889     -4.474447      1.093590
  H      -1.894282     -5.599262      1.439505
  H      -3.188874     -6.402625      0.505309
  C       1.210220      0.353223      0.689549
  C       0.199260     -0.638645      1.269565
  C      -0.992875     -0.999411      0.355004
  C      -1.870193      0.241729      0.106830
  C      -0.467303     -1.472244     -1.016530
  C      -1.843769     -2.211764      0.867895
  C      -2.382349     -2.364512      2.315219
  C      -1.217196     -2.618535      3.288328
  C      -3.180650     -1.122818      2.720172
  C      -7.177756     -2.572068      0.583717
  C      -7.079758     -3.606289      1.705006
  C      -8.370594     -3.889935      2.498151
  C      -8.953077     -2.594102      3.092543
  C      -9.436981     -4.480692      1.553653
  C      -8.133271     -4.985468      3.576378
  C      -6.991927     -4.955002      4.643909
  C      -7.394722     -5.965169      5.742984
  C      -6.891922     -3.587156      5.313086
  C      -1.175928     -3.170047     10.502612
  C      -1.609039     -3.623130      9.107704
  C      -0.723749     -4.698923      8.428928
  C      -0.674594     -5.977739      9.276816
  C       0.712878     -4.158356      8.289163
  C      -1.204416     -4.948390      6.968177
  C      -2.467659     -5.769618      6.572830
  C      -3.745948     -5.357551      7.310071
  C      -2.301634     -7.284900      6.813159
  H       0.736842      1.300905      0.395074
  H       1.978017      0.589486      1.439807
  H       1.727864     -0.052502     -0.189570
  H       0.731956     -1.565111      1.541586
  H      -0.193968     -0.215466      2.206656
  H      -2.763044     -0.021171     -0.481423
  H      -2.204022      0.717532      1.036943
  H      -1.311516      0.994528     -0.467075
  H       0.254738     -2.296254     -0.904058
  H       0.028325     -0.654891     -1.557569
  H      -1.296429     -1.829898     -1.646628
  H      -2.709727     -2.210859      0.188871
  H      -1.261883     -3.122828      0.645295
  H      -0.637521     -1.706433      3.465512
  H      -0.536831     -3.383094      2.886357
  H      -1.575707     -2.973493      4.261870
  H      -3.701612     -1.289332      3.669178
  H      -2.514009     -0.261421      2.856080
  H      -3.921468     -0.873299      1.949203
  H      -6.203751     -2.455724      0.085972
  H      -7.905689     -2.863917     -0.185175
  H      -7.468141     -1.583266      0.964364
  H      -6.290515     -3.293026      2.406511
  H      -6.743363     -4.567935      1.279469
  H      -9.359679     -1.958027      2.293942
  H      -9.780105     -2.821603      3.781598
  H      -8.209903     -1.999288      3.637424
  H     -10.342225     -4.758187      2.114611
  H      -9.061600     -5.383974      1.048197
  H      -9.734487     -3.754986      0.784413
  H      -8.055242     -5.947214      3.043869
  H      -9.069500     -5.058491      4.154958
  H      -6.589172     -6.094619      6.477771
  H      -7.653011     -6.949742      5.331932
  H      -8.278912     -5.586465      6.273159
  H      -7.889288     -3.279703      5.651595
  H      -6.233145     -3.634299      6.189263
  H      -6.524080     -2.815379      4.624588
  H      -1.145953     -4.008182     11.213111
  H      -0.184424     -2.697191     10.499442
  H      -1.888662     -2.432944     10.898917
  H      -1.642551     -2.744204      8.439029
  H      -2.640229     -3.997429      9.172942
  H      -0.140145     -6.782841      8.751637
  H      -1.678525     -6.342163      9.538389
  H      -0.139725     -5.790126     10.218127
  H       1.361396     -4.903098      7.803555
  H       1.150066     -3.926975      9.269583
  H       0.734596     -3.240003      7.681246
  H      -0.361532     -5.413867      6.428961
  H      -1.323408     -3.949311      6.513108
  H      -3.690049     -5.682058      8.356767
  H      -3.928781     -4.279711      7.288825
  H      -4.610288     -5.860721      6.852635
  H      -3.110067     -7.834392      6.309710
  H      -1.337714     -7.682045      6.470885
  H      -2.374281     -7.501782      7.884234
  N      -3.932165     -2.920284      5.290263
  H      -4.655442     -2.205487      5.389791
  H      -3.133035     -2.680625      5.883724
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287810874915
  N      -3.323398     -3.575019      2.400082
  C      -3.632098     -4.358492      1.197792
  C      -2.980684     -5.719318      1.351532
  N      -3.494978     -6.290362      2.614084
  C      -4.794955     -6.963988      2.412131
  C      -5.631158     -6.786550      3.657683
  N      -5.667979     -5.361935      4.033655
  Mo     -3.921180     -4.443282      4.088189
  N      -2.636655     -5.533876      5.092960
  C      -1.687161     -6.236282      4.213071
  C      -2.495795     -7.141914      3.297120
  H      -0.958005     -6.822488      4.784404
  H      -1.105926     -5.515889      3.615935
  H      -3.025281     -7.888858      3.902396
  H      -1.867128     -7.671433      2.562102
  H      -6.642116     -7.167571      3.458846
  H      -5.222730     -7.389363      4.489185
  H      -5.305057     -6.477652      1.570109
  H      -4.653410     -8.027930      2.159121
  H      -3.291185     -3.881828      0.275450
  H      -4.720524     -4.475621      1.098160
  H      -1.893635     -5.594546      1.438130
  H      -3.186039     -6.394950      0.504354
  C       1.213623      0.345359      0.670142
  C       0.205832     -0.648064      1.254869
  C      -0.997159     -0.998768      0.351145
  C      -1.869199      0.247055      0.113641
  C      -0.487395     -1.472059     -1.026657
  C      -1.849429     -2.208367      0.867403
  C      -2.373933     -2.368743      2.319344
  C      -1.203201     -2.640562      3.280147
  C      -3.157937     -1.124612      2.746428
  C      -7.184660     -2.556165      0.590763
  C      -7.082938     -3.600428      1.703054
  C      -8.371050     -3.888987      2.498601
  C      -8.956326     -2.596245      3.095244
  C      -9.437058     -4.481831      1.555998
  C      -8.128513     -4.984391      3.575179
  C      -6.987123     -4.949408      4.641586
  C      -7.387894     -5.956296      5.743102
  C      -6.886680     -3.580709      5.307182
  C      -1.211418     -3.171103     10.507094
  C      -1.627933     -3.618236      9.105362
  C      -0.733374     -4.688721      8.431315
  C      -0.679190     -5.966318      9.279579
  C       0.698975     -4.138514      8.297083
  C      -1.207638     -4.943443      6.969266
  C      -2.461348     -5.778128      6.571703
  C      -3.747048     -5.381802      7.304217
  C      -2.278736     -7.290969      6.813481
  H       0.742303      1.300088      0.398917
  H       1.996932      0.566493      1.409628
  H       1.711498     -0.051621     -0.226130
  H       0.737687     -1.579209      1.510254
  H      -0.173976     -0.231457      2.201971
  H      -2.771815     -0.012166     -0.460530
  H      -2.186370      0.727055      1.047556
  H      -1.315297      0.994422     -0.470191
  H       0.234450     -2.296478     -0.923136
  H       0.002589     -0.655673     -1.572740
  H      -1.323288     -1.828977     -1.647865
  H      -2.722578     -2.197246      0.198539
  H      -1.276258     -3.121021      0.631084
  H      -0.601369     -1.740641      3.439681
  H      -0.542448     -3.422179      2.878158
  H      -1.557701     -2.978298      4.262006
  H      -3.656712     -1.294629      3.708560
  H      -2.482680     -0.267442      2.869860
  H      -3.917242     -0.868664      1.993363
  H      -6.213110     -2.438750      0.088621
  H      -7.918930     -2.839069     -0.176760
  H      -7.469029     -1.569145      0.982379
  H      -6.290943     -3.292537      2.404025
  H      -6.749484     -4.559181      1.269736
  H      -9.370032     -1.962519      2.299010
  H      -9.778154     -2.828231      3.788663
  H      -8.213729     -1.997321      3.635785
  H     -10.343507     -4.756179      2.116728
  H      -9.062478     -5.387172      1.054378
  H      -9.731926     -3.758110      0.783992
  H      -8.046566     -5.944970      3.041979
  H      -9.064050     -5.062146      4.154024
  H      -6.578699     -6.086617      6.473158
  H      -7.651479     -6.940007      5.334291
  H      -8.267929     -5.574302      6.277044
  H      -7.884079     -3.271751      5.643161
  H      -6.230924     -3.628153      6.185077
  H      -6.515926     -2.810510      4.618714
  H      -1.195560     -4.011313     11.215937
  H      -0.217321     -2.704072     10.519219
  H      -1.925320     -2.430997     10.895351
  H      -1.656302     -2.736641      8.439791
  H      -2.658711     -3.994356      9.156560
  H      -0.133408     -6.766194      8.758887
  H      -1.681119     -6.339984      9.532444
  H      -0.153900     -5.774335     10.225457
  H       1.354169     -4.877870      7.813234
  H       1.131161     -3.904917      9.279174
  H       0.716309     -3.219933      7.690108
  H      -0.359831     -5.401679      6.432336
  H      -1.335110     -3.946376      6.513261
  H      -3.687268     -5.694253      8.353676
  H      -3.947557     -4.307567      7.271115
  H      -4.600137     -5.906802      6.850760
  H      -3.075536     -7.849371      6.300347
  H      -1.306081     -7.675229      6.481071
  H      -2.361346     -7.510503      7.883652
  N      -3.924096     -2.926458      5.296115
  H      -4.653072     -2.217593      5.401205
  H      -3.132471     -2.689133      5.897285
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287851784616
  N      -3.318068     -3.579724      2.402094
  C      -3.637666     -4.361900      1.200848
  C      -2.991349     -5.726323      1.347962
  N      -3.497991     -6.296039      2.614749
  C      -4.801425     -6.967085      2.423634
  C      -5.629081     -6.782387      3.674508
  N      -5.662271     -5.354948      4.041951
  Mo     -3.910918     -4.445418      4.092220
  N      -2.627505     -5.543285      5.090604
  C      -1.681937     -6.244092      4.205480
  C      -2.495737     -7.148559      3.292267
  H      -0.949365     -6.830675      4.772499
  H      -1.103891     -5.523002      3.605541
  H      -3.022580     -7.896554      3.899164
  H      -1.870370     -7.677467      2.553788
  H      -6.641899     -7.164665      3.485719
  H      -5.214669     -7.380197      4.507003
  H      -5.315813     -6.481770      1.583406
  H      -4.664871     -8.032584      2.173369
  H      -3.301714     -3.886153      0.276295
  H      -4.728050     -4.474817      1.109137
  H      -1.901629     -5.608643      1.424518
  H      -3.209088     -6.400182      0.501016
  C       1.195221      0.361377      0.656031
  C       0.199372     -0.643458      1.240776
  C      -1.006339     -0.997755      0.343102
  C      -1.885364      0.245078      0.110896
  C      -0.501856     -1.467650     -1.036530
  C      -1.850792     -2.211999      0.863028
  C      -2.363448     -2.377062      2.318559
  C      -1.186113     -2.657427      3.268863
  C      -3.137077     -1.130828      2.758036
  C      -7.169670     -2.547681      0.596389
  C      -7.072285     -3.595547      1.704699
  C      -8.362753     -3.883035      2.497460
  C      -8.952286     -2.589320      3.088743
  C      -9.425000     -4.480529      1.553308
  C      -8.120864     -4.974259      3.578345
  C      -6.980801     -4.933916      4.645821
  C      -7.384487     -5.930102      5.755907
  C      -6.875106     -3.560004      5.299713
  C      -1.256382     -3.181100     10.512464
  C      -1.652212     -3.624384      9.103397
  C      -0.743425     -4.686514      8.435849
  C      -0.683111     -5.963059      9.284198
  C       0.684471     -4.122713      8.310386
  C      -1.207941     -4.945565      6.971845
  C      -2.451566     -5.792488      6.568336
  C      -3.744287     -5.415890      7.299534
  C      -2.252110     -7.303965      6.805781
  H       0.715952      1.316783      0.398292
  H       1.984178      0.579481      1.389876
  H       1.685611     -0.024167     -0.248044
  H       0.738974     -1.573262      1.487636
  H      -0.176591     -0.234766      2.191642
  H      -2.791592     -0.019100     -0.455000
  H      -2.197128      0.725689      1.046047
  H      -1.339807      0.994395     -0.478318
  H       0.226102     -2.287266     -0.936769
  H      -0.021563     -0.647732     -1.585720
  H      -1.338343     -1.830673     -1.652391
  H      -2.729981     -2.200784      0.201323
  H      -1.277578     -3.123270      0.619918
  H      -0.567195     -1.765559      3.409145
  H      -0.541553     -3.453032      2.867610
  H      -1.534055     -2.977509      4.259914
  H      -3.618029     -1.300020      3.728168
  H      -2.458057     -0.275400      2.869470
  H      -3.908089     -0.874317      2.018380
  H      -6.197524     -2.433696      0.093690
  H      -7.905848     -2.823009     -0.171997
  H      -7.449100     -1.561309      0.993534
  H      -6.281604     -3.291118      2.408327
  H      -6.738860     -4.553448      1.268710
  H      -9.366630     -1.959555      2.289049
  H      -9.774953     -2.820775      3.782388
  H      -8.211601     -1.986536      3.628428
  H     -10.334401     -4.750695      2.111399
  H      -9.048833     -5.389118      1.058249
  H      -9.715538     -3.761163      0.775896
  H      -8.036565     -5.936403      3.048540
  H      -9.057167     -5.051169      4.156244
  H      -6.575035     -6.055532      6.487293
  H      -7.649916     -6.916932      5.355011
  H      -8.264019     -5.541103      6.286689
  H      -7.871508     -3.242453      5.630365
  H      -6.222999     -3.604527      6.180597
  H      -6.497746     -2.797803      4.605532
  H      -1.252245     -4.023101     11.219122
  H      -0.261582     -2.714973     10.541211
  H      -1.975391     -2.441524     10.891923
  H      -1.676773     -2.740490      8.441201
  H      -2.682022     -4.006365      9.139101
  H      -0.124144     -6.756814      8.768513
  H      -1.683203     -6.347573      9.527859
  H      -0.168194     -5.765560     10.234631
  H       1.349573     -4.855606      7.830461
  H       1.108849     -3.885011      9.294977
  H       0.696738     -3.203976      7.703925
  H      -0.354324     -5.395247      6.437980
  H      -1.343191     -3.950200      6.516225
  H      -3.680666     -5.724403      8.349984
  H      -3.963841     -4.345479      7.262065
  H      -4.586406     -5.957865      6.846176
  H      -3.035958     -7.870165      6.282605
  H      -1.272194     -7.674348      6.482453
  H      -2.343965     -7.529234      7.872780
  N      -3.903916     -2.932219      5.305662
  H      -4.635157     -2.229862      5.426059
  H      -3.110873     -2.696357      5.905999
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287882968949
  N      -3.321787     -3.576278      2.407295
  C      -3.644115     -4.355069      1.204767
  C      -2.998530     -5.720694      1.346634
  N      -3.503145     -6.293642      2.612494
  C      -4.807017     -6.963567      2.422686
  C      -5.632157     -6.780687      3.675464
  N      -5.665881     -5.353472      4.043586
  Mo     -3.913926     -4.445493      4.094842
  N      -2.629617     -5.546721      5.088534
  C      -1.685134     -6.245417      4.201062
  C      -2.500182     -7.147666      3.286567
  H      -0.952453     -6.833954      4.766072
  H      -1.107250     -5.522997      3.602293
  H      -3.026036     -7.897563      3.892085
  H      -1.875403     -7.674475      2.546057
  H      -6.644774     -7.164068      3.488732
  H      -5.215275     -7.378515      4.506541
  H      -5.322997     -6.476325      1.584572
  H      -4.671458     -8.028621      2.169985
  H      -3.309965     -3.876690      0.280811
  H      -4.734720     -4.466979      1.115130
  H      -1.908454     -5.604240      1.421442
  H      -3.218825     -6.391747      0.497974
  C       1.204174      0.354443      0.671231
  C       0.208010     -0.651963      1.252058
  C      -0.998785     -1.001390      0.353804
  C      -1.874400      0.244096      0.122484
  C      -0.495541     -1.471477     -1.026549
  C      -1.847175     -2.213397      0.872523
  C      -2.363231     -2.376744      2.326688
  C      -1.189425     -2.661034      3.279549
  C      -3.133589     -1.128486      2.765104
  C      -7.180592     -2.551230      0.591012
  C      -7.080485     -3.599039      1.699362
  C      -8.370282     -3.889645      2.491997
  C      -8.965155     -2.596351      3.079666
  C      -9.429719     -4.493657      1.548310
  C      -8.125164     -4.977640      3.575798
  C      -6.985715     -4.930714      4.644520
  C      -7.388275     -5.921705      5.760179
  C      -6.883512     -3.552475      5.290779
  C      -1.246903     -3.173380     10.502874
  C      -1.646059     -3.619853      9.096041
  C      -0.737367     -4.682288      8.427684
  C      -0.673086     -5.957698      9.278266
  C       0.689793     -4.116847      8.297624
  C      -1.205182     -4.943252      6.964892
  C      -2.447659     -5.794083      6.565886
  C      -3.739184     -5.421060      7.300928
  C      -2.241996     -7.304916      6.803485
  H       0.725803      1.312387      0.420853
  H       1.995086      0.566184      1.404503
  H       1.691687     -0.025847     -0.236121
  H       0.746841     -1.583288      1.495048
  H      -0.166681     -0.246777      2.204611
  H      -2.782643     -0.017671     -0.441395
  H      -2.183231      0.726777      1.057660
  H      -1.327373      0.991438     -0.468291
  H       0.230140     -2.293443     -0.927297
  H      -0.012732     -0.652354     -1.575431
  H      -1.333292     -1.831712     -1.642823
  H      -2.724834     -2.200080      0.208898
  H      -1.275727     -3.126159      0.630767
  H      -0.569910     -1.770358      3.423902
  H      -0.545062     -3.456560      2.878169
  H      -1.540219     -2.981541      4.268923
  H      -3.609472     -1.293327      3.737986
  H      -2.453780     -0.273644      2.870682
  H      -3.907172     -0.873652      2.028571
  H      -6.210482     -2.437542      0.084967
  H      -7.919194     -2.825401     -0.174703
  H      -7.457589     -1.565124      0.989084
  H      -6.290315     -3.292468      2.402837
  H      -6.744791     -4.556282      1.263427
  H      -9.382906     -1.970778      2.278331
  H      -9.786250     -2.829021      3.774503
  H      -8.226502     -1.988804      3.617076
  H     -10.338954     -4.764963      2.106175
  H      -9.050003     -5.402874      1.056696
  H      -9.722159     -3.777848      0.767976
  H      -8.037780     -5.941050      3.048441
  H      -9.061724     -5.055876      4.153176
  H      -6.578785     -6.040303      6.492744
  H      -7.650385     -6.911688      5.364601
  H      -8.269298     -5.532004      6.288186
  H      -7.881443     -3.234970      5.617391
  H      -6.233149     -3.589712      6.173834
  H      -6.506566     -2.793446      4.592898
  H      -1.241469     -4.013684     11.211440
  H      -0.252115     -2.707599     10.527920
  H      -1.964813     -2.432440     10.882295
  H      -1.673813     -2.737102      8.432197
  H      -2.675262     -4.002929      9.135930
  H      -0.113635     -6.751458      8.762614
  H      -1.672261     -6.343433      9.524955
  H      -0.156510     -5.758047     10.227321
  H       1.354886     -4.849487      7.816753
  H       1.116466     -3.877546      9.280843
  H       0.699154     -3.198537      7.689923
  H      -0.351211     -5.390712      6.428205
  H      -1.345315     -3.947915      6.509181
  H      -3.671013     -5.727468      8.352017
  H      -3.962939     -4.351277      7.262223
  H      -4.581132     -5.966830      6.851248
  H      -3.025019     -7.874604      6.282429
  H      -1.260686     -7.671582      6.478322
  H      -2.330345     -7.530314      7.871344
  N      -3.911561     -2.933474      5.311584
  H      -4.643402     -2.229883      5.426325
  H      -3.123136     -2.696724      5.918998
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287908359925
  N      -3.319954     -3.577803      2.414226
  C      -3.644986     -4.353565      1.211010
  C      -3.002104     -5.720700      1.349640
  N      -3.507191     -6.296100      2.613966
  C      -4.812076     -6.963281      2.424563
  C      -5.636023     -6.780146      3.678202
  N      -5.667238     -5.353051      4.047154
  Mo     -3.912970     -4.449861      4.100273
  N      -2.630291     -5.555777      5.090612
  C      -1.687297     -6.251755      4.199632
  C      -2.504501     -7.152589      3.285533
  H      -0.952203     -6.840730      4.761330
  H      -1.112038     -5.527526      3.600322
  H      -3.030239     -7.902641      3.890801
  H      -1.881233     -7.679206      2.543673
  H      -6.649016     -7.162386      3.492554
  H      -5.218896     -7.379009      4.508392
  H      -5.328185     -6.474402      1.587449
  H      -4.678699     -8.028190      2.170705
  H      -3.310532     -3.874427      0.287243
  H      -4.735396     -4.463093      1.121900
  H      -1.912266     -5.605996      1.424691
  H      -3.223763     -6.388543      0.499290
  C       1.202488      0.351277      0.668909
  C       0.207744     -0.654364      1.253300
  C      -1.003523     -1.001197      0.359897
  C      -1.879148      0.244848      0.134478
  C      -0.506072     -1.469017     -1.024399
  C      -1.850637     -2.212726      0.879641
  C      -2.361848     -2.378170      2.334898
  C      -1.185643     -2.666432      3.283352
  C      -3.128692     -1.129664      2.778200
  C      -7.178127     -2.553363      0.581489
  C      -7.079278     -3.599586      1.691616
  C      -8.369127     -3.887827      2.484515
  C      -8.962836     -2.593032      3.069507
  C      -9.428579     -4.492651      1.541840
  C      -8.125153     -4.974320      3.570133
  C      -6.987801     -4.924685      4.641773
  C      -7.395314     -5.908457      5.762011
  C      -6.884064     -3.543022      5.280395
  C      -1.251377     -3.169103     10.497811
  C      -1.649592     -3.619550      9.092298
  C      -0.736074     -4.679140      8.424727
  C      -0.663949     -5.952841      9.278402
  C       0.688720     -4.107277      8.291252
  C      -1.205453     -4.943054      6.962984
  C      -2.442778     -5.802339      6.567372
  C      -3.735390     -5.440900      7.305033
  C      -2.222701     -7.310810      6.805481
  H       0.724168      1.310475      0.425228
  H       1.998500      0.559256      1.397686
  H       1.683522     -0.026995     -0.243298
  H       0.746560     -1.586041      1.492657
  H      -0.161791     -0.249184      2.208540
  H      -2.789478     -0.014997     -0.426569
  H      -2.184766      0.726834      1.071404
  H      -1.333093      0.992268     -0.456929
  H       0.218408     -2.292740     -0.930178
  H      -0.023311     -0.649875     -1.572995
  H      -1.347019     -1.825994     -1.638501
  H      -2.730261     -2.198085      0.219255
  H      -1.280535     -3.125109      0.634218
  H      -0.560722     -1.778590      3.423396
  H      -0.548853     -3.467040      2.880459
  H      -1.534221     -2.980202      4.275343
  H      -3.595501     -1.293209      3.755436
  H      -2.448408     -0.274150      2.876915
  H      -3.908506     -0.875165      2.048376
  H      -6.209323     -2.444333      0.072133
  H      -7.919910     -2.825836     -0.181703
  H      -7.450052     -1.565323      0.978355
  H      -6.288432     -3.293626      2.394073
  H      -6.745640     -4.557677      1.256610
  H      -9.380404     -1.968873      2.267136
  H      -9.783698     -2.823560      3.764912
  H      -8.223402     -1.985290      3.604922
  H     -10.337715     -4.762751      2.100169
  H      -9.049257     -5.402581      1.051934
  H      -9.721104     -3.778313      0.760229
  H      -8.036097     -5.938404      3.044184
  H      -9.062878     -5.052282      4.145651
  H      -6.590149     -6.017341      6.502314
  H      -7.650156     -6.903067      5.371771
  H      -8.282595     -5.517506      6.280038
  H      -7.882674     -3.219886      5.600066
  H      -6.238286     -3.576867      6.166969
  H      -6.501211     -2.789604      4.579390
  H      -1.244428     -4.007890     11.208099
  H      -0.257870     -2.701346     10.521303
  H      -1.970769     -2.428415     10.875680
  H      -1.681872     -2.737754      8.427073
  H      -2.676991     -4.007183      9.134411
  H      -0.100903     -6.745008      8.763605
  H      -1.661137     -6.342887      9.528292
  H      -0.146667     -5.748521     10.225998
  H       1.356879     -4.837975      7.811113
  H       1.115564     -3.864113      9.273433
  H       0.692861     -3.189908      7.681294
  H      -0.350061     -5.384485      6.423111
  H      -1.353842     -3.948533      6.507806
  H      -3.661031     -5.742859      8.357033
  H      -3.973241     -4.374862      7.262403
  H      -4.572205     -5.997367      6.858527
  H      -2.999851     -7.889693      6.285018
  H      -1.236937     -7.668259      6.481971
  H      -2.308677     -7.535512      7.874238
  N      -3.907080     -2.942120      5.322311
  H      -4.637865     -2.237944      5.442991
  H      -3.115866     -2.707014      5.927360
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287926877591
  N      -3.322799     -3.574819      2.415850
  C      -3.647988     -4.349863      1.211632
  C      -3.003742     -5.716924      1.347434
  N      -3.509503     -6.295697      2.610062
  C      -4.816205     -6.959563      2.419620
  C      -5.639246     -6.778011      3.674520
  N      -5.667976     -5.351283      4.046285
  Mo     -3.911732     -4.453092      4.100578
  N      -2.631685     -5.566127      5.087612
  C      -1.689546     -6.262539      4.195797
  C      -2.508776     -7.157383      3.278108
  H      -0.958519     -6.856675      4.756386
  H      -1.110510     -5.538874      3.600169
  H      -3.036581     -7.908005      3.880730
  H      -1.887225     -7.682994      2.534166
  H      -6.652923     -7.159086      3.488895
  H      -5.222305     -7.379011      4.503487
  H      -5.332178     -6.467978      1.583935
  H      -4.685090     -8.024107      2.162863
  H      -3.315124     -3.869483      0.287918
  H      -4.738524     -4.459468      1.123633
  H      -1.913973     -5.600282      1.424619
  H      -3.223267     -6.383048      0.494838
  C       1.203487      0.352554      0.682007
  C       0.208982     -0.655392      1.262796
  C      -0.999443     -1.002748      0.365820
  C      -1.874393      0.243103      0.136922
  C      -0.497648     -1.470145     -1.016886
  C      -1.847767     -2.214353      0.883131
  C      -2.358818     -2.379541      2.337998
  C      -1.184289     -2.675260      3.286230
  C      -3.118908     -1.128351      2.783015
  C      -7.188280     -2.551663      0.585071
  C      -7.086548     -3.599452      1.692238
  C      -8.374985     -3.890710      2.486035
  C      -8.971525     -2.596543      3.070084
  C      -9.433761     -4.499846      1.544852
  C      -8.126330     -4.975552      3.572278
  C      -6.986810     -4.921209      4.641592
  C      -7.389457     -5.900911      5.766705
  C      -6.882965     -3.536933      5.274081
  C      -1.253187     -3.154554     10.484549
  C      -1.650008     -3.611552      9.080005
  C      -0.736705     -4.675069      8.418945
  C      -0.667895     -5.944211      9.278847
  C       0.688699     -4.105550      8.285693
  C      -1.204412     -4.944347      6.957593
  C      -2.438929     -5.808518      6.565055
  C      -3.732095     -5.452759      7.303141
  C      -2.209421     -7.315312      6.805048
  H       0.724636      1.312220      0.440493
  H       1.998801      0.559068      1.412025
  H       1.685606     -0.022566     -0.230605
  H       0.748572     -1.586412      1.503286
  H      -0.163179     -0.251553      2.217322
  H      -2.782731     -0.016964     -0.427372
  H      -2.183734      0.726223      1.071973
  H      -1.325693      0.990261     -0.452568
  H       0.224847     -2.295172     -0.920329
  H      -0.011199     -0.651348     -1.562849
  H      -1.336824     -1.825239     -1.634388
  H      -2.726956     -2.199004      0.222085
  H      -1.277846     -3.126724      0.637362
  H      -0.555753     -1.790397      3.431312
  H      -0.552893     -3.478639      2.881193
  H      -1.536195     -2.987854      4.277629
  H      -3.581536     -1.287717      3.762783
  H      -2.435171     -0.274452      2.877715
  H      -3.900963     -0.871122      2.056467
  H      -6.221525     -2.443721      0.071060
  H      -7.934570     -2.821532     -0.174872
  H      -7.456562     -1.563778      0.984606
  H      -6.294547     -3.294527      2.393675
  H      -6.752805     -4.555922      1.254271
  H      -9.392609     -1.975275      2.267381
  H      -9.790443     -2.827822      3.767426
  H      -8.232435     -1.985572      3.602831
  H     -10.341616     -4.772276      2.104287
  H      -9.051931     -5.409330      1.055708
  H      -9.729858     -3.787537      0.762600
  H      -8.035843     -5.939976      3.047120
  H      -9.062786     -5.055297      4.149132
  H      -6.584478     -5.997561      6.509566
  H      -7.635821     -6.900583      5.382445
  H      -8.280783     -5.513099      6.279638
  H      -7.881417     -3.214797      5.593928
  H      -6.235463     -3.564646      6.159794
  H      -6.503004     -2.785499      4.569452
  H      -1.249428     -3.989906     11.199149
  H      -0.258768     -2.688079     10.507306
  H      -1.971556     -2.410701     10.857670
  H      -1.680105     -2.733038      8.410528
  H      -2.677855     -3.998451      9.122897
  H      -0.104929     -6.739569      8.769304
  H      -1.665653     -6.331608      9.529267
  H      -0.152173     -5.734969     10.226344
  H       1.356394     -4.839230      7.810023
  H       1.113862     -3.858588      9.267616
  H       0.695287     -3.191147      7.671897
  H      -0.348797     -5.385123      6.418754
  H      -1.354714     -3.951785      6.500232
  H      -3.655579     -5.749994      8.355886
  H      -3.977361     -4.388740      7.257447
  H      -4.565511     -6.015539      6.858984
  H      -2.978856     -7.901870      6.282315
  H      -1.219060     -7.666269      6.487814
  H      -2.298128     -7.538136      7.874110
  N      -3.909289     -2.946469      5.323896
  H      -4.636647     -2.237633      5.432403
  H      -3.127174     -2.717368      5.943332
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287946721947
  N      -3.320632     -3.578622      2.416843
  C      -3.646860     -4.352972      1.212754
  C      -3.004334     -5.720685      1.348135
  N      -3.510701     -6.299723      2.610367
  C      -4.818522     -6.961426      2.420280
  C      -5.640641     -6.778531      3.675716
  N      -5.666590     -5.351709      4.047515
  Mo     -3.908411     -4.457557      4.101817
  N      -2.629678     -5.573127      5.087775
  C      -1.689147     -6.269982      4.194492
  C      -2.510720     -7.163301      3.277274
  H      -0.958062     -6.865387      4.753846
  H      -1.109998     -5.546661      3.598450
  H      -3.039338     -7.912985      3.880428
  H      -1.890975     -7.689953      2.532559
  H      -6.654955     -7.158093      3.490902
  H      -5.224107     -7.380159      4.504443
  H      -5.334024     -6.469140      1.584733
  H      -4.689323     -8.026240      2.163574
  H      -3.313340     -3.872993      0.289116
  H      -4.737318     -4.461450      1.124753
  H      -1.914684     -5.604702      1.425764
  H      -3.223892     -6.386095      0.495268
  C       1.197831      0.355298      0.678087
  C       0.205026     -0.653989      1.258946
  C      -1.005512     -1.000272      0.364402
  C      -1.882407      0.245240      0.139978
  C      -0.506615     -1.464610     -1.020727
  C      -1.851697     -2.213318      0.881763
  C      -2.357761     -2.382394      2.338310
  C      -1.179698     -2.679895      3.282199
  C      -3.117269     -1.132994      2.789912
  C      -7.177892     -2.552091      0.583494
  C      -7.079678     -3.597899      1.693436
  C      -8.369467     -3.884866      2.486743
  C      -8.963403     -2.588760      3.069016
  C      -9.428839     -4.492195      1.545556
  C      -8.124200     -4.969627      3.573862
  C      -6.984288     -4.917892      4.642542
  C      -7.389233     -5.895276      5.768597
  C      -6.876611     -3.533869      5.274251
  C      -1.266238     -3.148765     10.480406
  C      -1.658424     -3.610050      9.076033
  C      -0.740925     -4.672797      8.419547
  C      -0.671163     -5.939674      9.282621
  C       0.683455     -4.100330      8.287930
  C      -1.205720     -4.945570      6.958071
  C      -2.435764     -5.815958      6.565119
  C      -3.731759     -5.468982      7.302811
  C      -2.197378     -7.321471      6.804687
  H       0.717834      1.314964      0.439780
  H       1.994618      0.560573      1.406571
  H       1.678462     -0.017677     -0.236275
  H       0.746159     -1.584778      1.496255
  H      -0.165459     -0.252437      2.215197
  H      -2.791108     -0.014180     -0.424060
  H      -2.191548      0.725465      1.076648
  H      -1.335135      0.994475     -0.448321
  H       0.216499     -2.289662     -0.927444
  H      -0.021428     -0.644719     -1.566196
  H      -1.347399     -1.818452     -1.637026
  H      -2.733214     -2.196722      0.223958
  H      -1.282388     -3.124852      0.631574
  H      -0.547395     -1.796830      3.422728
  H      -0.553586     -3.486718      2.876071
  H      -1.529291     -2.987935      4.276176
  H      -3.574207     -1.294930      3.771917
  H      -2.433813     -0.279001      2.882220
  H      -3.904057     -0.874333      2.068685
  H      -6.210806     -2.449039      0.069005
  H      -7.925157     -2.820930     -0.176017
  H      -7.442860     -1.562142      0.980881
  H      -6.287885     -3.293201      2.395557
  H      -6.747240     -4.556379      1.257552
  H      -9.381877     -1.967242      2.264941
  H      -9.784027     -2.817226      3.765751
  H      -8.223428     -1.979183      3.601914
  H     -10.337060     -4.762834      2.105064
  H      -9.048560     -5.402317      1.056689
  H      -9.723559     -3.779807      0.763111
  H      -8.036348     -5.934180      3.048948
  H      -9.060823     -5.046765      4.150872
  H      -6.586037     -5.990199      6.511586
  H      -7.635399     -6.894936      5.386779
  H      -8.280799     -5.507006      6.279336
  H      -7.874299     -3.208197      5.593234
  H      -6.230198     -3.563555      6.160111
  H      -6.493358     -2.784099      4.569392
  H      -1.263376     -3.982161     11.197168
  H      -0.272559     -2.680804     10.504561
  H      -1.986720     -2.404948     10.849472
  H      -1.688819     -2.733117      8.404602
  H      -2.685435     -3.999424      9.117107
  H      -0.104725     -6.734989      8.776921
  H      -1.668607     -6.329079      9.531499
  H      -0.158613     -5.726154     10.230864
  H       1.353640     -4.833862      7.815558
  H       1.105996     -3.849894      9.270089
  H       0.689438     -3.187531      7.671727
  H      -0.347879     -5.382487      6.419443
  H      -1.360238     -3.953821      6.500445
  H      -3.653059     -5.763595      8.356300
  H      -3.986632     -4.407043      7.255177
  H      -4.560491     -6.039557      6.859177
  H      -2.959603     -7.913515      6.278177
  H      -1.203342     -7.665548      6.492431
  H      -2.289616     -7.545123      7.872863
  N      -3.903224     -2.953948      5.327768
  H      -4.629706     -2.243962      5.438133
  H      -3.119951     -2.727447      5.945694
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287961666565
  N      -3.312094     -3.584761      2.417589
  C      -3.641593     -4.358588      1.213372
  C      -3.002765     -5.728244      1.347864
  N      -3.509831     -6.306691      2.610189
  C      -4.820370     -6.963821      2.421148
  C      -5.641133     -6.776991      3.677123
  N      -5.661145     -5.349735      4.047739
  Mo     -3.898408     -4.465022      4.102860
  N      -2.623416     -5.586611      5.087303
  C      -1.685829     -6.285377      4.192019
  C      -2.511844     -7.174496      3.274864
  H      -0.956262     -6.884099      4.749546
  H      -1.104895     -5.563427      3.596237
  H      -3.042785     -7.922185      3.878473
  H      -1.895649     -7.703227      2.528659
  H      -6.657071     -7.152819      3.493493
  H      -5.226380     -7.379431      4.506125
  H      -5.334404     -6.470540      1.585343
  H      -4.695252     -8.029421      2.165356
  H      -3.307183     -3.880032      0.289615
  H      -4.732681     -4.464030      1.125933
  H      -1.912521     -5.614608      1.425535
  H      -3.223727     -6.393215      0.494642
  C       1.187889      0.368473      0.668107
  C       0.199227     -0.644049      1.251678
  C      -1.011829     -0.995105      0.359672
  C      -1.893757      0.247361      0.137112
  C      -0.514259     -1.457120     -1.026222
  C      -1.852730     -2.211872      0.877898
  C      -2.349721     -2.388036      2.337260
  C      -1.165777     -2.689847      3.272522
  C      -3.105755     -1.141213      2.801223
  C      -7.180748     -2.549576      0.578228
  C      -7.079485     -3.593611      1.690291
  C      -8.366003     -3.876298      2.490261
  C      -8.954142     -2.577650      3.072070
  C      -9.431085     -4.483192      1.555587
  C      -8.119028     -4.959850      3.578325
  C      -6.976131     -4.908996      4.643536
  C      -7.382021     -5.880451      5.774178
  C      -6.861597     -3.523693      5.271219
  C      -1.297197     -3.142488     10.476900
  C      -1.677806     -3.609236      9.071016
  C      -0.751665     -4.669983      8.423348
  C      -0.681838     -5.933495      9.291149
  C       0.670793     -4.091901      8.297741
  C      -1.208412     -4.948917      6.960621
  C      -2.429476     -5.830943      6.564636
  C      -3.732026     -5.500072      7.299029
  C      -2.175329     -7.334196      6.803477
  H       0.704386      1.326228      0.428159
  H       1.984925      0.578377      1.395525
  H       1.669019     -0.004684     -0.246015
  H       0.744194     -1.572973      1.488468
  H      -0.171034     -0.243440      2.208441
  H      -2.800393     -0.014693     -0.429162
  H      -2.206449      0.723638      1.074441
  H      -1.349170      1.000516     -0.448555
  H       0.211608     -2.279732     -0.934128
  H      -0.032680     -0.635252     -1.572279
  H      -1.355131     -1.813434     -1.641004
  H      -2.738514     -2.193975      0.225889
  H      -1.283936     -3.121702      0.620182
  H      -0.525334     -1.811432      3.403088
  H      -0.550437     -3.504252      2.865104
  H      -1.510921     -2.988582      4.271103
  H      -3.553029     -1.307396      3.787543
  H      -2.421240     -0.288091      2.889852
  H      -3.900122     -0.879296      2.089148
  H      -6.216686     -2.451369      0.057669
  H      -7.934416     -2.818041     -0.175328
  H      -7.438802     -1.557141      0.973811
  H      -6.283242     -3.288664      2.387694
  H      -6.752280     -4.554234      1.255835
  H      -9.373742     -1.956747      2.268597
  H      -9.772572     -2.802818      3.771816
  H      -8.211162     -1.968448      3.600744
  H     -10.336487     -4.752879      2.120241
  H      -9.054361     -5.394030      1.065495
  H      -9.729252     -3.770808      0.774214
  H      -8.035291     -5.925153      3.054475
  H      -9.053888     -5.034277      4.158327
  H      -6.581128     -5.968022      6.519438
  H      -7.624902     -6.882883      5.398924
  H      -8.275908     -5.491430      6.279614
  H      -7.857581     -3.191117      5.588425
  H      -6.216886     -3.555707      6.157773
  H      -6.472770     -2.778064      4.564939
  H      -1.297422     -3.973641     11.196379
  H      -0.304848     -2.671738     10.506668
  H      -2.022302     -2.399423     10.838327
  H      -1.706871     -2.734058      8.397168
  H      -2.703438     -4.002888      9.105494
  H      -0.107929     -6.728221      8.793043
  H      -1.679044     -6.326936      9.534471
  H      -0.177385     -5.713095     10.242209
  H       1.346375     -4.824682      7.831890
  H       1.086757     -3.835877      9.281288
  H       0.676811     -3.181515      7.678054
  H      -0.345650     -5.378908      6.424056
  H      -1.369592     -3.958705      6.502213
  H      -3.651811     -5.789753      8.353638
  H      -4.003349     -4.441978      7.247566
  H      -4.550672     -6.084823      6.854917
  H      -2.923721     -7.935374      6.268175
  H      -1.174110     -7.665363      6.501442
  H      -2.276152     -7.560640      7.869860
  N      -3.882617     -2.966025      5.334443
  H      -4.605345     -2.252932      5.449502
  H      -3.096504     -2.747583      5.951545
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287971494169
  N      -3.313295     -3.585414      2.418326
  C      -3.643604     -4.357831      1.213341
  C      -3.004436     -5.727094      1.346296
  N      -3.510895     -6.306843      2.608327
  C      -4.822186     -6.963042      2.419387
  C      -5.642158     -6.776533      3.676023
  N      -5.660858     -5.349572      4.047354
  Mo     -3.897165     -4.467597      4.103071
  N      -2.621766     -5.591161      5.085635
  C      -1.685251     -6.290032      4.189078
  C      -2.513005     -7.176492      3.270935
  H      -0.956754     -6.891317      4.745577
  H      -1.102829     -5.567889      3.594491
  H      -3.044369     -7.924452      3.874041
  H      -1.898148     -7.704825      2.523393
  H      -6.658550     -7.151632      3.492884
  H      -5.227188     -7.379578      4.504487
  H      -5.336269     -6.469023      1.584026
  H      -4.697843     -8.028534      2.162931
  H      -3.309408     -3.878381      0.289928
  H      -4.734630     -4.463222      1.126411
  H      -1.914379     -5.612931      1.424006
  H      -3.224890     -6.391398      0.492564
  C       1.188049      0.365681      0.668614
  C       0.199036     -0.647155      1.250732
  C      -1.013791     -0.994771      0.359765
  C      -1.895123      0.248882      0.141605
  C      -0.518603     -1.454387     -1.027984
  C      -1.855595     -2.211319      0.877154
  C      -2.350853     -2.388548      2.337026
  C      -1.165556     -2.690656      3.271026
  C      -3.106331     -1.141895      2.802495
  C      -7.174203     -2.553488      0.579224
  C      -7.075629     -3.595290      1.693394
  C      -8.363201     -3.874064      2.493178
  C      -8.949010     -2.573910      3.073432
  C      -9.428873     -4.479454      1.558670
  C      -8.118686     -4.956794      3.582462
  C      -6.974139     -4.907765      4.645638
  C      -7.378158     -5.878810      5.776775
  C      -6.857109     -3.523107      5.273682
  C      -1.308975     -3.135551     10.470776
  C      -1.684520     -3.606411      9.064769
  C      -0.755113     -4.667539      8.422306
  C      -0.687406     -5.928998      9.293098
  C       0.667179     -4.088630      8.299660
  C      -1.208129     -4.950003      6.959161
  C      -2.426428     -5.835699      6.562904
  C      -3.730529     -5.509916      7.297039
  C      -2.166159     -7.337919      6.801862
  H       0.704981      1.323939      0.430640
  H       1.985568      0.573625      1.395957
  H       1.668894     -0.006106     -0.246422
  H       0.743965     -1.576903      1.483784
  H      -0.169871     -0.249411      2.209376
  H      -2.801724     -0.010572     -0.425948
  H      -2.207992      0.721385      1.080870
  H      -1.350202      1.003877     -0.441384
  H       0.206347     -2.278230     -0.938528
  H      -0.036319     -0.632228     -1.572783
  H      -1.360857     -1.807745     -1.642593
  H      -2.742307     -2.191397      0.226342
  H      -1.288495     -3.121598      0.617430
  H      -0.523799     -1.812568      3.399686
  H      -0.551723     -3.506141      2.863504
  H      -1.510411     -2.988392      4.270405
  H      -3.551052     -1.308072      3.789471
  H      -2.422124     -0.288256      2.889499
  H      -3.902457     -0.880490      2.092425
  H      -6.209338     -2.458769      0.059160
  H      -7.927759     -2.821778     -0.174729
  H      -7.431189     -1.559812      0.973212
  H      -6.280149     -3.290593      2.391269
  H      -6.748874     -4.556911      1.260613
  H      -9.366066     -1.952689      2.268574
  H      -9.769096     -2.796600      3.772620
  H      -8.205370     -1.966181      3.602635
  H     -10.334346     -4.747346      2.123661
  H      -9.053638     -5.390775      1.068697
  H      -9.725919     -3.767279      0.777117
  H      -8.038522     -5.922632      3.059426
  H      -9.052996     -5.027859      4.163857
  H      -6.577439     -5.961980      6.522188
  H      -7.617544     -6.882336      5.403367
  H      -8.273718     -5.492403      6.280953
  H      -7.852243     -3.189196      5.591872
  H      -6.212155     -3.556877      6.159568
  H      -6.467364     -2.777820      4.567879
  H      -1.310127     -3.964821     11.192433
  H      -0.317283     -2.663138     10.502305
  H      -2.036296     -2.392727     10.828087
  H      -1.712586     -2.732850      8.388803
  H      -2.709846     -4.001591      9.096592
  H      -0.110704     -6.724476      8.799459
  H      -1.685166     -6.322912      9.533178
  H      -0.187267     -5.705607     10.245776
  H       1.344545     -4.822107      7.837437
  H       1.080134     -3.829943      9.283799
  H       0.674557     -3.179723      7.677878
  H      -0.343932     -5.378992      6.424637
  H      -1.370519     -3.961087      6.499132
  H      -3.649044     -5.797242      8.352311
  H      -4.006367     -4.453131      7.244307
  H      -4.546240     -6.099387      6.853731
  H      -2.909571     -7.942509      6.263145
  H      -1.161936     -7.663811      6.503244
  H      -2.269994     -7.565661      7.867966
  N      -3.879253     -2.970494      5.337188
  H      -4.598582     -2.253088      5.448192
  H      -3.095070     -2.756768      5.958490
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287980721889
  N      -3.312364     -3.583733      2.420000
  C      -3.644727     -4.353645      1.213958
  C      -3.007400     -5.724018      1.344566
  N      -3.513595     -6.305151      2.606080
  C      -4.825712     -6.959761      2.417089
  C      -5.644449     -6.773436      3.674390
  N      -5.661349     -5.346809      4.046389
  Mo     -3.895650     -4.468539      4.103386
  N      -2.620927     -5.595556      5.083783
  C      -1.686339     -6.294710      4.185518
  C      -2.516300     -7.177416      3.265930
  H      -0.959689     -6.899560      4.740440
  H      -1.101744     -5.572705      3.592807
  H      -3.048225     -7.925864      3.867918
  H      -1.902867     -7.705070      2.516761
  H      -6.661357     -7.147355      3.491936
  H      -5.229247     -7.377318      4.502030
  H      -5.339670     -6.464406      1.582490
  H      -4.702471     -8.025088      2.159664
  H      -3.310050     -3.872955      0.291298
  H      -4.735934     -4.457430      1.127505
  H      -1.917252     -5.611371      1.421845
  H      -3.229004     -6.386992      0.490219
  C       1.193011      0.364361      0.673678
  C       0.203187     -0.648464      1.254231
  C      -1.009989     -0.994239      0.363039
  C      -1.890206      0.250362      0.146113
  C      -0.515371     -1.453451     -1.024872
  C      -1.853450     -2.210260      0.879744
  C      -2.349085     -2.387853      2.339354
  C      -1.164734     -2.691012      3.273831
  C      -3.103853     -1.141094      2.805838
  C      -7.179077     -2.560582      0.577055
  C      -7.079164     -3.599633      1.693432
  C      -8.366391     -3.876736      2.494904
  C      -8.952230     -2.575159      3.072650
  C      -9.432831     -4.485098      1.562625
  C      -8.120429     -4.956483      3.586907
  C      -6.973337     -4.904327      4.647322
  C      -7.372949     -5.872834      5.782384
  C      -6.856524     -3.517152      5.271347
  C      -1.314600     -3.128023     10.461750
  C      -1.688380     -3.604414      9.057669
  C      -0.756357     -4.665996      8.419461
  C      -0.688207     -5.925108      9.294055
  C       0.665457     -4.085778      8.296868
  C      -1.207492     -4.952471      6.956532
  C      -2.424047     -5.840684      6.560569
  C      -3.729203     -5.519243      7.294830
  C      -2.158705     -7.342025      6.799245
  H       0.710780      1.322934      0.435275
  H       1.989495      0.571641      1.402152
  H       1.674873     -0.007484     -0.240732
  H       0.747511     -1.579054      1.485515
  H      -0.165291     -0.252187      2.213556
  H      -2.795888     -0.007601     -0.423684
  H      -2.204400      0.720486      1.086128
  H      -1.344289      1.006609     -0.434312
  H       0.208646     -2.278158     -0.935754
  H      -0.032110     -0.631400     -1.568974
  H      -1.357843     -1.805300     -1.639891
  H      -2.740286     -2.188515      0.228867
  H      -1.287950     -3.121427      0.619406
  H      -0.522554     -1.813738      3.402415
  H      -0.551041     -3.507015      2.866883
  H      -1.510893     -2.988559      4.272214
  H      -3.545413     -1.307148      3.794355
  H      -2.420031     -0.286794      2.890546
  H      -3.902304     -0.881175      2.097848
  H      -6.214871     -2.467828      0.055248
  H      -7.933950     -2.829953     -0.174804
  H      -7.434855     -1.566125      0.969414
  H      -6.283563     -3.292619      2.390186
  H      -6.751623     -4.562125      1.262717
  H      -9.368902     -1.955325      2.266303
  H      -9.772816     -2.796393      3.772091
  H      -8.208614     -1.966421      3.601307
  H     -10.337471     -4.752530      2.129304
  H      -9.057337     -5.397278      1.073892
  H      -9.731484     -3.774823      0.779888
  H      -8.042547     -5.924208      3.066528
  H      -9.053470     -5.024746      4.170815
  H      -6.571236     -5.948597      6.527735
  H      -7.607684     -6.879508      5.413597
  H      -8.270161     -5.488583      6.285427
  H      -7.851564     -3.183541      5.590452
  H      -6.209504     -3.547873      6.156707
  H      -6.468843     -2.772800      4.562622
  H      -1.313845     -3.954612     11.186301
  H      -0.324152     -2.653497     10.491735
  H      -2.043827     -2.385569     10.816012
  H      -1.717891     -2.733164      8.378773
  H      -2.712894     -4.001329      9.089923
  H      -0.108876     -6.721116      8.804323
  H      -1.686032     -6.319938      9.532851
  H      -0.190791     -5.698521     10.247317
  H       1.344325     -4.819715      7.837402
  H       1.077155     -3.824107      9.280744
  H       0.672541     -3.178368      7.672567
  H      -0.342455     -5.381671      6.423916
  H      -1.370488     -3.965098      6.494013
  H      -3.646088     -5.804266      8.350724
  H      -4.008778     -4.463647      7.240666
  H      -4.542331     -6.113082      6.852741
  H      -2.896237     -7.949159      6.255623
  H      -1.151680     -7.662557      6.505621
  H      -2.267680     -7.571884      7.863960
  N      -3.878376     -2.973928      5.339706
  H      -4.595807     -2.254135      5.445710
  H      -3.096611     -2.762680      5.964307
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287987435782
  N      -3.310938     -3.583763      2.421827
  C      -3.645627     -4.351972      1.214987
  C      -3.009095     -5.723012      1.343178
  N      -3.514242     -6.305199      2.604726
  C      -4.827180     -6.958624      2.416085
  C      -5.645382     -6.771631      3.673564
  N      -5.660494     -5.345067      4.045665
  Mo     -3.892582     -4.471073      4.104185
  N      -2.618512     -5.601425      5.082583
  C      -1.685271     -6.300316      4.182836
  C      -2.517044     -7.179748      3.261781
  H      -0.959983     -6.908265      4.736377
  H      -1.098912     -5.577996      3.591961
  H      -3.049047     -7.929159      3.862539
  H      -1.904681     -7.706281      2.510969
  H      -6.662796     -7.144208      3.491267
  H      -5.230549     -7.376120      4.500976
  H      -5.340908     -6.462674      1.581692
  H      -4.704774     -8.023955      2.158508
  H      -3.311520     -3.870375      0.292574
  H      -4.737107     -4.454639      1.129895
  H      -1.918622     -5.611645      1.419248
  H      -3.232410     -6.385040      0.488319
  C       1.194322      0.364578      0.674139
  C       0.204844     -0.648574      1.254917
  C      -1.008757     -0.994353      0.364240
  C      -1.889440      0.250040      0.148381
  C      -0.514998     -1.453043     -1.023983
  C      -1.852167     -2.210622      0.881080
  C      -2.346224     -2.389156      2.340922
  C      -1.161813     -2.694215      3.274070
  C      -3.098653     -1.141770      2.809269
  C      -7.186363     -2.562164      0.574029
  C      -7.082710     -3.599341      1.691661
  C      -8.368177     -3.875627      2.496328
  C      -8.952591     -2.573177      3.073494
  C      -9.436855     -4.485194      1.567108
  C      -8.120613     -4.953779      3.589496
  C      -6.971623     -4.901272      4.648133
  C      -7.369801     -5.868191      5.784926
  C      -6.853590     -3.513423      5.270482
  C      -1.326999     -3.124218     10.457715
  C      -1.694769     -3.602076      9.052255
  C      -0.759141     -4.662949      8.418068
  C      -0.691610     -5.920704      9.294640
  C       0.661902     -4.080813      8.298420
  C      -1.206412     -4.952788      6.954643
  C      -2.419729     -5.845707      6.558819
  C      -3.726602     -5.530436      7.292892
  C      -2.146409     -7.345485      6.798434
  H       0.712069      1.322898      0.434709
  H       1.990237      0.572598      1.403104
  H       1.676660     -0.007808     -0.239799
  H       0.749137     -1.579514      1.485123
  H      -0.162756     -0.252817      2.214777
  H      -2.794011     -0.007779     -0.423376
  H      -2.205227      0.717785      1.089005
  H      -1.343547      1.008070     -0.429768
  H       0.209845     -2.277068     -0.935449
  H      -0.033024     -0.630361     -1.568456
  H      -1.357570     -1.805687     -1.638417
  H      -2.739847     -2.187461      0.231250
  H      -1.287776     -3.122063      0.619279
  H      -0.517248     -1.818658      3.400013
  H      -0.550114     -3.512120      2.867692
  H      -1.507915     -2.989937      4.272632
  H      -3.537340     -1.307611      3.798969
  H      -2.414339     -0.287670      2.892493
  H      -3.898753     -0.882299      2.103337
  H      -6.223656     -2.469897      0.049475
  H      -7.943509     -2.833041     -0.175018
  H      -7.441137     -1.567232      0.965592
  H      -6.285586     -3.290337      2.385950
  H      -6.755435     -4.562224      1.261897
  H      -9.369927     -1.953825      2.267273
  H      -9.772282     -2.793509      3.773975
  H      -8.208095     -1.964273      3.600900
  H     -10.340374     -4.751852      2.136094
  H      -9.062423     -5.398072      1.078679
  H      -9.737192     -3.775872      0.784036
  H      -8.045595     -5.922649      3.070774
  H      -9.052509     -5.019602      4.175578
  H      -6.567496     -5.940797      6.530314
  H      -7.602587     -6.876076      5.418213
  H      -8.267807     -5.484574      6.287587
  H      -7.848245     -3.178469      5.589184
  H      -6.206847     -3.544186      6.156138
  H      -6.465020     -2.770313      4.561362
  H      -1.327411     -3.950435     11.182977
  H      -0.337350     -2.647884     10.491132
  H      -2.058723     -2.382767     10.808890
  H      -1.723086     -2.731252      8.372545
  H      -2.718850     -4.000496      9.080601
  H      -0.108885     -6.716190      8.808171
  H      -1.689538     -6.317032      9.529910
  H      -0.198407     -5.692438     10.249718
  H       1.343107     -4.814305      7.841938
  H       1.070645     -3.817103      9.282991
  H       0.669366     -3.174385      7.672817
  H      -0.339232     -5.380959      6.424213
  H      -1.371153     -3.966630      6.489792
  H      -3.640842     -5.811355      8.349736
  H      -4.012484     -4.476635      7.235028
  H      -4.535926     -6.131582      6.853399
  H      -2.878424     -7.956637      6.250927
  H      -1.135567     -7.658972      6.508877
  H      -2.259050     -7.577278      7.862966
  N      -3.872052     -2.978191      5.343128
  H      -4.586079     -2.254951      5.446213
  H      -3.091741     -2.771065      5.971327
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287990920618
  N      -3.309366     -3.584034      2.422311
  C      -3.645594     -4.351064      1.215141
  C      -3.009531     -5.722413      1.341931
  N      -3.514211     -6.305123      2.603484
  C      -4.827507     -6.957967      2.414777
  C      -5.645667     -6.770763      3.672250
  N      -5.659586     -5.344336      4.045035
  Mo     -3.890509     -4.472487      4.104130
  N      -2.616924     -5.604377      5.081661
  C      -1.684469     -6.303259      4.181222
  C      -2.517060     -7.180865      3.259144
  H      -0.960276     -6.913006      4.734067
  H      -1.096984     -5.581024      3.591527
  H      -3.049049     -7.930930      3.859045
  H      -1.905062     -7.706718      2.507539
  H      -6.663420     -7.142330      3.489712
  H      -5.231311     -7.376037      4.499343
  H      -5.341015     -6.461712      1.580445
  H      -4.705416     -8.023275      2.157072
  H      -3.311939     -3.868995      0.292825
  H      -4.737155     -4.453096      1.130998
  H      -1.918965     -5.611808      1.417170
  H      -3.234048     -6.383757      0.486872
  C       1.195522      0.364277      0.672804
  C       0.205717     -0.648047      1.254725
  C      -1.008087     -0.993904      0.364351
  C      -1.888629      0.250441      0.148375
  C      -0.514452     -1.452675     -1.023853
  C      -1.851532     -2.210095      0.881253
  C      -2.344800     -2.389389      2.341254
  C      -1.160076     -2.694790      3.273647
  C      -3.097151     -1.142227      2.810656
  C      -7.189830     -2.564475      0.572141
  C      -7.084438     -3.599576      1.691575
  C      -8.368636     -3.874619      2.498470
  C      -8.950902     -2.571345      3.075663
  C      -9.439354     -4.483878      1.571472
  C      -8.120465     -4.952220      3.592008
  C      -6.969968     -4.900350      4.649122
  C      -7.367082     -5.867297      5.786179
  C      -6.850832     -3.512626      5.271402
  C      -1.334183     -3.121591     10.455558
  C      -1.699997     -3.601649      9.050637
  C      -0.761930     -4.661824      8.418633
  C      -0.693162     -5.918854      9.296493
  C       0.658390     -4.077313      8.300243
  C      -1.206645     -4.953685      6.954814
  C      -2.418358     -5.848615      6.557695
  C      -3.726585     -5.536263      7.290588
  C      -2.142048     -7.348002      6.797087
  H       0.713470      1.322329      0.431864
  H       1.991264      0.573203      1.401926
  H       1.678025     -0.009401     -0.240582
  H       0.749443     -1.579224      1.485332
  H      -0.161195     -0.251299      2.214458
  H      -2.792165     -0.007128     -0.425040
  H      -2.205784      0.717313      1.088934
  H      -1.342048      1.009117     -0.428163
  H       0.210762     -2.276319     -0.935479
  H      -0.033071     -0.629814     -1.568527
  H      -1.356926     -1.805932     -1.638043
  H      -2.739448     -2.186232      0.231899
  H      -1.287482     -3.121502      0.618706
  H      -0.514855     -1.819499      3.398576
  H      -0.548630     -3.512889      2.867230
  H      -1.506039     -2.990274      4.272390
  H      -3.534936     -1.308635      3.800703
  H      -2.413086     -0.288024      2.893795
  H      -3.898036     -0.883034      2.105521
  H      -6.227753     -2.472566      0.046406
  H      -7.947586     -2.837188     -0.175686
  H      -7.444721     -1.568934      0.962183
  H      -6.286422     -3.289261      2.383998
  H      -6.757770     -4.562925      1.263037
  H      -9.368098     -1.951558      2.269826
  H      -9.770162     -2.790621      3.776710
  H      -8.205266     -1.963425      3.602362
  H     -10.342038     -4.749614      2.142189
  H      -9.066420     -5.397221      1.082932
  H      -9.740641     -3.774780      0.788509
  H      -8.047968     -5.921792      3.074223
  H      -9.051414     -5.016149      4.179776
  H      -6.563882     -5.939616      6.531063
  H      -7.599686     -6.875432      5.419534
  H      -8.264893     -5.483840      6.289703
  H      -7.845105     -3.177237      5.590790
  H      -6.203495     -3.543676      6.156557
  H      -6.462400     -2.769835      4.562035
  H      -1.333241     -3.946937     11.181692
  H      -0.345654     -2.643370     10.489023
  H      -2.067668     -2.381201     10.805400
  H      -1.729227     -2.731645      8.369860
  H      -2.723412     -4.001412      9.078659
  H      -0.107898     -6.713523      8.811445
  H      -1.690827     -6.317064      9.530554
  H      -0.201841     -5.689224     10.252178
  H       1.341684     -4.809963      7.845265
  H       1.065416     -3.812154      9.285153
  H       0.665064     -3.171229      7.673911
  H      -0.338101     -5.381807      6.426176
  H      -1.371284     -3.968146      6.488341
  H      -3.640899     -5.815577      8.347578
  H      -4.015377     -4.483331      7.231087
  H      -4.533442     -6.140440      6.851294
  H      -2.869906     -7.960599      6.245900
  H      -1.129103     -7.658091      6.511738
  H      -2.258877     -7.581244      7.860729
  N      -3.867974     -2.980195      5.344480
  H      -4.580326     -2.254783      5.446296
  H      -3.087651     -2.774670      5.973639
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287994255765
  N      -3.306588     -3.585198      2.422645
  C      -3.645161     -4.350894      1.215471
  C      -3.010304     -5.722940      1.340614
  N      -3.514533     -6.306032      2.602225
  C      -4.828459     -6.957733      2.413702
  C      -5.646315     -6.769816      3.671327
  N      -5.658160     -5.343459      4.044850
  Mo     -3.887351     -4.474750      4.104122
  N      -2.614881     -5.608862      5.080621
  C      -1.683682     -6.307790      4.179119
  C      -2.517597     -7.183351      3.256166
  H      -0.960509     -6.919532      4.731000
  H      -1.095193     -5.585776      3.590301
  H      -3.049583     -7.934061      3.855220
  H      -1.906251     -7.708583      2.503556
  H      -6.664633     -7.139847      3.488726
  H      -5.232664     -7.376137      4.498057
  H      -5.341678     -6.461127      1.579427
  H      -4.707169     -8.023134      2.156025
  H      -3.312128     -3.868562      0.293124
  H      -4.736883     -4.451812      1.132717
  H      -1.919615     -5.613641      1.414690
  H      -3.236759     -6.383305      0.485427
  C       1.195353      0.365145      0.670505
  C       0.206224     -0.647146      1.253590
  C      -1.008224     -0.993205      0.364174
  C      -1.889595      0.250717      0.149044
  C      -0.515240     -1.451054     -1.024603
  C      -1.850696     -2.209966      0.881102
  C      -2.342225     -2.390579      2.341504
  C      -1.156765     -2.696932      3.272331
  C      -3.094019     -1.143834      2.813129
  C      -7.191588     -2.566508      0.570594
  C      -7.084927     -3.598835      1.692613
  C      -8.368143     -3.872211      2.501541
  C      -8.948126     -2.567719      3.078524
  C      -9.440974     -4.481198      1.576757
  C      -8.119700     -4.949312      3.595511
  C      -6.967439     -4.898661      4.650729
  C      -7.364120     -5.865705      5.787876
  C      -6.846282     -3.511055      5.272827
  C      -1.347234     -3.118771     10.452269
  C      -1.707834     -3.600969      9.046679
  C      -0.765850     -4.659937      8.418572
  C      -0.696288     -5.915687      9.298023
  C       0.653441     -4.072215      8.302912
  C      -1.206436     -4.954977      6.954383
  C      -2.415857     -5.852684      6.556336
  C      -3.725340     -5.544866      7.288806
  C      -2.134562     -7.351282      6.795771
  H       0.712602      1.322822      0.429348
  H       1.991406      0.574657      1.399164
  H       1.677477     -0.008672     -0.242908
  H       0.750117     -1.578299      1.483995
  H      -0.159547     -0.249932      2.213455
  H      -2.792293     -0.006826     -0.425698
  H      -2.208030      0.716339      1.089778
  H      -1.342850      1.010607     -0.425830
  H       0.211293     -2.273646     -0.937314
  H      -0.035740     -0.627330     -1.569636
  H      -1.357802     -1.805626     -1.637948
  H      -2.739235     -2.185670      0.232760
  H      -1.286545     -3.120920      0.617163
  H      -0.510175     -1.822422      3.395754
  H      -0.546683     -3.515936      2.865707
  H      -1.502127     -2.991086      4.271625
  H      -3.529980     -1.311164      3.804015
  H      -2.409953     -0.289623      2.895814
  H      -3.896386     -0.884462      2.109683
  H      -6.230215     -2.475517      0.043451
  H      -7.949908     -2.841266     -0.175733
  H      -7.446188     -1.570064      0.958287
  H      -6.286074     -3.286703      2.383238
  H      -6.758736     -4.563132      1.265945
  H      -9.364664     -1.947371      2.272860
  H      -9.767479     -2.785575      3.779801
  H      -8.201214     -1.960997      3.604790
  H     -10.343041     -4.745782      2.149141
  H      -9.069593     -5.395276      1.088356
  H      -9.743063     -3.772374      0.793770
  H      -8.050320     -5.919733      3.078826
  H      -9.049583     -5.010916      4.185214
  H      -6.559551     -5.940208      6.530831
  H      -7.599168     -6.873146      5.420799
  H      -8.259976     -5.481042      6.293677
  H      -7.839970     -3.174831      5.593350
  H      -6.197827     -3.542307      6.157083
  H      -6.458073     -2.768776      4.562561
  H      -1.346412     -3.943523     11.179020
  H      -0.359924     -2.638036     10.488300
  H      -2.083543     -2.379940     10.799441
  H      -1.736800     -2.731742      8.364943
  H      -2.730664     -4.002622      9.072216
  H      -0.107616     -6.709153      8.815163
  H      -1.693568     -6.316279      9.529722
  H      -0.208038     -5.684081     10.254778
  H       1.339716     -4.803676      7.850546
  H       1.057381     -3.804994      9.288517
  H       0.659464     -3.166831      7.675617
  H      -0.336219     -5.383240      6.428614
  H      -1.370834     -3.970677      6.485353
  H      -3.638272     -5.821466      8.346314
  H      -4.019597     -4.493658      7.226494
  H      -4.529000     -6.154072      6.850833
  H      -2.857691     -7.966456      6.241050
  H      -1.118791     -7.656761      6.514788
  H      -2.255114     -7.585768      7.859026
  N      -3.862590     -2.983326      5.345387
  H      -4.574001     -2.256713      5.446706
  H      -3.081833     -2.778487      5.974109
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287996785280
  N      -3.305719     -3.585483      2.423271
  C      -3.646044     -4.349965      1.215920
  C      -3.011368     -5.722284      1.339152
  N      -3.514628     -6.306232      2.600903
  C      -4.828884     -6.957550      2.412696
  C      -5.646415     -6.769759      3.670605
  N      -5.657310     -5.343499      4.045049
  Mo     -3.885644     -4.476386      4.104278
  N      -2.613634     -5.612074      5.079522
  C      -1.682817     -6.310480      4.177233
  C      -2.517322     -7.184506      3.253259
  H      -0.960194     -6.923652      4.728452
  H      -1.093765     -5.588172      3.589166
  H      -3.048965     -7.936290      3.851343
  H      -1.906206     -7.708598      2.499676
  H      -6.665014     -7.139031      3.487833
  H      -5.233052     -7.376888      4.496991
  H      -5.342279     -6.460833      1.578583
  H      -4.707881     -8.022927      2.154832
  H      -3.314208     -3.866949      0.293484
  H      -4.737864     -4.450562      1.134571
  H      -1.920603     -5.613430      1.412105
  H      -3.239281     -6.381681      0.483656
  C       1.196762      0.362793      0.669195
  C       0.207270     -0.648592      1.252959
  C      -1.008256     -0.993333      0.364548
  C      -1.889154      0.251052      0.150609
  C      -0.516576     -1.450623     -1.025079
  C      -1.850768     -2.209895      0.881407
  C      -2.341246     -2.390944      2.342121
  C      -1.155381     -2.698088      3.272145
  C      -3.092557     -1.144326      2.814810
  C      -7.191492     -2.567813      0.570433
  C      -7.084391     -3.597958      1.694359
  C      -8.367314     -3.870273      2.503923
  C      -8.945644     -2.565198      3.081335
  C      -9.441320     -4.478127      1.579889
  C      -8.119263     -4.947564      3.597713
  C      -6.966073     -4.898724      4.652055
  C      -7.362847     -5.866936      5.788117
  C      -6.844101     -3.511899      5.275287
  C      -1.355510     -3.115381     10.449179
  C      -1.713324     -3.599240      9.043496
  C      -0.768888     -4.657450      8.417998
  C      -0.698192     -5.912237      9.298573
  C       0.649513     -4.067374      8.303761
  C      -1.206616     -4.955074      6.953660
  C      -2.414198     -5.855276      6.555144
  C      -3.725012     -5.551487      7.287065
  C      -2.128893     -7.353256      6.794899
  H       0.714395      1.320864      0.429294
  H       1.993768      0.571160      1.396942
  H       1.677592     -0.010831     -0.244998
  H       0.750521     -1.580183      1.482706
  H      -0.157039     -0.251008      2.213262
  H      -2.791961     -0.005521     -0.424420
  H      -2.207470      0.716286      1.091623
  H      -1.341802      1.011099     -0.423543
  H       0.210504     -2.272822     -0.939132
  H      -0.038227     -0.626571     -1.570494
  H      -1.359707     -1.805638     -1.637440
  H      -2.739637     -2.185034      0.233674
  H      -1.286928     -3.120731      0.616558
  H      -0.508301     -1.823957      3.395759
  H      -0.545921     -3.517285      2.865108
  H      -1.500497     -2.991919      4.271662
  H      -3.528003     -1.311995      3.805877
  H      -2.408216     -0.290319      2.897594
  H      -3.895393     -0.884350      2.112047
  H      -6.230057     -2.476930      0.043272
  H      -7.949220     -2.844641     -0.175848
  H      -7.447241     -1.570808      0.956165
  H      -6.285492     -3.284407      2.384406
  H      -6.757875     -4.562886      1.269032
  H      -9.361195     -1.943925      2.275835
  H      -9.765547     -2.782132      3.782372
  H      -8.197788     -1.959918      3.607965
  H     -10.343241     -4.741771      2.152922
  H      -9.071191     -5.392567      1.091279
  H      -9.743372     -3.769083      0.797197
  H      -8.051934     -5.918219      3.081302
  H      -9.048655     -5.007791      4.188410
  H      -6.556859     -5.945659      6.529010
  H      -7.601434     -6.872703      5.419001
  H      -8.256409     -5.480799      6.296806
  H      -7.837529     -3.175538      5.596450
  H      -6.195319     -3.543651      6.159002
  H      -6.456054     -2.769566      4.565260
  H      -1.354264     -3.939725     11.176397
  H      -0.369208     -2.632874     10.486388
  H      -2.093643     -2.377693     10.794841
  H      -1.742493     -2.730704      8.360870
  H      -2.735636     -4.001977      9.068157
  H      -0.107517     -6.704706      8.816795
  H      -1.694869     -6.314522      9.529287
  H      -0.211415     -5.679245     10.255739
  H       1.337736     -4.797813      7.852934
  H       1.051568     -3.798858      9.289785
  H       0.654692     -3.162446      7.675887
  H      -0.334949     -5.383463      6.430009
  H      -1.370902     -3.971650      6.482505
  H      -3.636961     -5.825839      8.345084
  H      -4.024207     -4.501653      7.222330
  H      -4.526004     -6.165178      6.850165
  H      -2.846905     -7.970855      6.236622
  H      -1.110732     -7.654846      6.519328
  H      -2.253941     -7.588469      7.857213
  N      -3.859936     -2.985421      5.346013
  H      -4.570788     -2.258177      5.446487
  H      -3.079897     -2.781173      5.975804
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658562-NGBm/orca E -5661.287998341908
  N      -3.305250     -3.585716      2.423154
  C      -3.646306     -4.349672      1.215892
  C      -3.011724     -5.722040      1.338248
  N      -3.514611     -6.306383      2.599936
  C      -4.829076     -6.957282      2.411923
  C      -5.646163     -6.769786      3.670159
  N      -5.656646     -5.343701      4.045238
  Mo     -3.884863     -4.476965      4.104033
  N      -2.613083     -5.613310      5.078543
  C      -1.682619     -6.312068      4.176238
  C      -2.517435     -7.185178      3.251688
  H      -0.960825     -6.926018      4.727553
  H      -1.092861     -5.590149      3.588518
  H      -3.049246     -7.937291      3.849233
  H      -1.906502     -7.708901      2.497690
  H      -6.664917     -7.138692      3.487425
  H      -5.232824     -7.377328      4.496248
  H      -5.342597     -6.460360      1.578032
  H      -4.708420     -8.022650      2.153792
  H      -3.315151     -3.866295      0.293425
  H      -4.738134     -4.450336      1.135199
  H      -1.920994     -5.613228      1.410827
  H      -3.240137     -6.381000      0.482676
  C       1.198128      0.361314      0.668549
  C       0.208508     -0.649853      1.252452
  C      -1.007697     -0.993555      0.364628
  C      -1.888209      0.251340      0.151752
  C      -0.516940     -1.450332     -1.025552
  C      -1.850349     -2.210068      0.881296
  C      -2.340741     -2.391109      2.342041
  C      -1.154680     -2.698399      3.271931
  C      -3.092008     -1.144574      2.814907
  C      -7.190670     -2.568032      0.571822
  C      -7.083777     -3.597263      1.696550
  C      -8.366751     -3.869239      2.506109
  C      -8.944421     -2.564053      3.084093
  C      -9.441209     -4.476318      1.582112
  C      -8.118776     -4.946973      3.599472
  C      -6.965018     -4.899260      4.653206
  C      -7.361586     -5.868753      5.788353
  C      -6.842874     -3.512982      5.277611
  C      -1.361613     -3.113037     10.446515
  C      -1.717151     -3.598455      9.040751
  C      -0.770728     -4.655983      8.417224
  C      -0.699094     -5.910036      9.298663
  C       0.646986     -4.064003      8.303876
  C      -1.206685     -4.955575      6.952852
  C      -2.413600     -5.856527      6.554216
  C      -3.724851     -5.554163      7.285803
  C      -2.126945     -7.354424      6.793754
  H       0.715974      1.319843      0.429970
  H       1.996044      0.568693      1.395521
  H       1.677876     -0.011797     -0.246404
  H       0.751564     -1.581710      1.481592
  H      -0.155085     -0.252490      2.213109
  H      -2.791491     -0.004444     -0.422907
  H      -2.205948      0.716406      1.093054
  H      -1.340668      1.011349     -0.422353
  H       0.210503     -2.272321     -0.940454
  H      -0.039335     -0.626037     -1.571190
  H      -1.360459     -1.805501     -1.637226
  H      -2.739278     -2.185013      0.233643
  H      -1.286672     -3.120949      0.616203
  H      -0.507628     -1.824108      3.396031
  H      -0.545405     -3.517573      2.864635
  H      -1.499651     -2.992197      4.271630
  H      -3.527658     -1.312369      3.805738
  H      -2.407522     -0.290710      2.897998
  H      -3.894685     -0.884001      2.112198
  H      -6.228803     -2.476715      0.045437
  H      -7.947396     -2.846160     -0.175033
  H      -7.447794     -1.570892      0.956392
  H      -6.285102     -3.283171      2.386624
  H      -6.757007     -4.562453      1.271895
  H      -9.359618     -1.942253      2.278756
  H      -9.764534     -2.780722      3.785019
  H      -8.196182     -1.959409      3.610916
  H     -10.343027     -4.739880      2.155322
  H      -9.071574     -5.390719      1.093013
  H      -9.743315     -3.766810      0.799886
  H      -8.052165     -5.917510      3.082735
  H      -9.047886     -5.007013      4.190649
  H      -6.554342     -5.951280      6.527386
  H      -7.603477     -6.873079      5.417400
  H      -8.253082     -5.481384      6.299613
  H      -7.836230     -3.176942      5.599365
  H      -6.193723     -3.545068      6.161026
  H      -6.455253     -2.770126      4.567806
  H      -1.360198     -3.936922     11.174193
  H      -0.375978     -2.629126     10.484679
  H      -2.101205     -2.376216     10.790806
  H      -1.746484     -2.730528      8.357407
  H      -2.739144     -4.002271      9.064626
  H      -0.106924     -6.701861      8.817698
  H      -1.695299     -6.313801      9.528822
  H      -0.213347     -5.675625     10.256006
  H       1.336612     -4.793705      7.854026
  H       1.047777     -3.794411      9.290120
  H       0.651390     -3.159422      7.675562
  H      -0.334466     -5.384494      6.430709
  H      -1.370441     -3.972842      6.480256
  H      -3.636673     -5.827383      8.344102
  H      -4.025836     -4.505048      7.220175
  H      -4.524690     -6.169510      6.849199
  H      -2.843449     -7.972664      6.234144
  H      -1.107774     -7.654921      6.519650
  H      -2.253232     -7.589959      7.856123
  N      -3.859176     -2.986384      5.346141
  H      -4.570360     -2.259377      5.446527
  H      -3.079513     -2.781849      5.976116
