125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.843331721409
  N      -2.767218     -3.905827      2.941557
  C      -2.594855     -5.074379      2.114594
  C      -3.300496     -6.244577      2.793252
  N      -4.607789     -5.814354      3.279955
  C      -5.567038     -5.714496      2.185318
  C      -6.641848     -4.675252      2.498383
  N      -6.018386     -3.501959      3.062241
  Mo     -4.360329     -3.893790      4.096498
  N      -3.972720     -4.951065      5.716301
  C      -4.285244     -6.355132      5.648531
  C      -5.080040     -6.652382      4.370963
  H      -4.903671     -6.677599      6.504689
  H      -3.368104     -6.973715      5.668177
  H      -6.124947     -6.391969      4.551659
  H      -5.022146     -7.723092      4.117530
  H      -7.175692     -4.449912      1.559477
  H      -7.389024     -5.114558      3.186947
  H      -5.021834     -5.364955      1.305971
  H      -6.019135     -6.691741      1.956083
  H      -1.532670     -5.344096      1.998404
  H      -2.996243     -4.916867      1.095264
  H      -2.706965     -6.524079      3.665110
  H      -3.387353     -7.111345      2.120629
  C      -0.698834     -2.908439      1.906750
  C      -2.120165     -2.715159      2.455745
  C      -3.028891     -2.018658      1.414161
  C      -2.745432     -0.523742      1.234756
  C      -3.790998      0.101230      0.358368
  C      -5.053991      0.389094      0.864626
  C      -6.037532      0.927723      0.059508
  C      -5.787475      1.202162     -1.283691
  C      -6.833635      1.778661     -2.142251
  C      -6.530884      2.788492     -3.053480
  C      -7.515400      3.330395     -3.859196
  C      -8.818797      2.869247     -3.772994
  C      -9.131470      1.864457     -2.872185
  C      -8.149047      1.325282     -2.062120
  C      -4.522709      0.915179     -1.791148
  C      -3.543580      0.369961     -0.981948
  C      -7.877631     -2.001579      2.312969
  C      -6.936533     -2.463355      3.438672
  C      -7.772029     -2.844750      4.693154
  C      -6.855373     -3.294599      5.827626
  C      -7.411360     -4.312057      6.766400
  C      -8.072904     -5.457574      6.329379
  C      -8.539989     -6.403031      7.219052
  C      -8.358875     -6.249207      8.593248
  C      -8.854840     -7.253381      9.542019
  C      -8.797175     -8.614057      9.240810
  C      -9.255556     -9.558418     10.140581
  C      -9.786132     -9.162889     11.357747
  C      -9.853761     -7.814342     11.667586
  C      -9.392493     -6.869874     10.770451
  C      -7.693388     -5.107555      9.036874
  C      -7.234136     -4.162855      8.141567
  C      -1.694635     -4.936983      6.675833
  C      -3.175097     -4.543393      6.840932
  C      -3.748205     -4.945520      8.227631
  C      -3.231565     -6.249959      8.851081
  C      -4.019349     -6.545779     10.094612
  C      -3.701708     -5.932017     11.301186
  C      -4.453123     -6.163493     12.436999
  C      -5.543502     -7.030252     12.403302
  C      -6.345589     -7.288767     13.608468
  C      -6.761047     -8.581598     13.919477
  C      -7.511972     -8.827155     15.053989
  C      -7.869363     -7.784294     15.892858
  C      -7.467383     -6.493697     15.590468
  C      -6.708851     -6.248142     14.460612
  C      -5.857515     -7.651331     11.197388
  C      -5.112432     -7.402931     10.061216
  H      -0.101269     -3.487933      2.607619
  H      -0.222880     -1.939946      1.773831
  H      -0.709951     -3.419194      0.946589
  H      -2.037319     -2.043773      3.322210
  H      -4.058565     -2.159714      1.766590
  H      -2.931030     -2.517920      0.447463
  H      -1.759023     -0.384845      0.789385
  H      -2.747865     -0.037213      2.214111
  H      -5.270249      0.184573      1.903885
  H      -7.006298      1.160002      0.478017
  H      -5.519188      3.163531     -3.115245
  H      -7.265806      4.117583     -4.556618
  H      -9.587266      3.291342     -4.404404
  H     -10.145869      1.497614     -2.802582
  H      -8.397285      0.530608     -1.373000
  H      -4.311885      1.102640     -2.834568
  H      -2.570364      0.149336     -1.398688
  H      -8.641003     -2.748497      2.106222
  H      -7.306260     -1.819840      1.404742
  H      -8.375510     -1.079430      2.604454
  H      -6.314497     -1.598826      3.716368
  H      -8.471596     -3.635647      4.421535
  H      -8.366996     -1.981047      4.998888
  H      -6.541254     -2.421525      6.408141
  H      -5.924407     -3.711254      5.338937
  H      -8.238352     -5.616128      5.272584
  H      -9.070777     -7.267246      6.844674
  H      -8.366520     -8.935221      8.303037
  H      -9.194373    -10.609239      9.893619
  H     -10.143085     -9.900719     12.061476
  H     -10.269073     -7.497675     12.613662
  H      -9.463457     -5.820301     11.016382
  H      -7.512267     -4.973390     10.093633
  H      -6.723114     -3.286610      8.517343
  H      -1.358470     -4.588306      5.699239
  H      -1.087093     -4.473961      7.450053
  H      -1.559774     -6.014105      6.725123
  H      -3.206785     -3.443678      6.811991
  H      -3.531812     -4.139127      8.932758
  H      -4.835430     -5.005958      8.131151
  H      -2.175174     -6.140558      9.102297
  H      -3.336202     -7.076258      8.148263
  H      -2.850245     -5.267247     11.350929
  H      -4.179510     -5.687191     13.368113
  H      -6.475914     -9.400058     13.274040
  H      -7.820387     -9.836986     15.285337
  H      -8.458911     -7.976326     16.777798
  H      -7.747431     -5.674853     16.238268
  H      -6.409170     -5.237174     14.223186
  H      -6.709059     -8.313477     11.147067
  H      -5.384200     -7.884663      9.132248
  N      -4.128118     -1.959276      4.957098
  H      -4.863682     -1.416727      5.423214
  H      -3.261537     -1.410336      4.976549
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.867315212550
  N      -2.766000     -3.896251      2.951227
  C      -2.575817     -5.082142      2.126216
  C      -3.271098     -6.257155      2.800467
  N      -4.603149     -5.824449      3.281214
  C      -5.570163     -5.730022      2.165500
  C      -6.646092     -4.700763      2.481971
  N      -6.019364     -3.516489      3.058112
  Mo     -4.359086     -3.872691      4.108363
  N      -3.975942     -4.953482      5.718309
  C      -4.297713     -6.369422      5.657061
  C      -5.092983     -6.669922      4.385808
  H      -4.912001     -6.689012      6.517709
  H      -3.378422     -6.985866      5.679594
  H      -6.145056     -6.409338      4.559982
  H      -5.035915     -7.741176      4.130893
  H      -7.177735     -4.472667      1.542501
  H      -7.398201     -5.140293      3.165640
  H      -5.019422     -5.380438      1.283636
  H      -6.013476     -6.711932      1.934813
  H      -1.509666     -5.339659      2.014614
  H      -2.972347     -4.929698      1.103086
  H      -2.679994     -6.537894      3.680266
  H      -3.350498     -7.127479      2.129437
  C      -0.694889     -2.882015      1.941381
  C      -2.124665     -2.679091      2.460069
  C      -3.022358     -1.985104      1.402849
  C      -2.743475     -0.487421      1.221477
  C      -3.784049      0.137429      0.328930
  C      -5.063096      0.418665      0.822172
  C      -6.046957      0.955382      0.000628
  C      -5.783456      1.234260     -1.348274
  C      -6.828439      1.807979     -2.222830
  C      -6.518663      2.820040     -3.142553
  C      -7.503277      3.360431     -3.964332
  C      -8.815243      2.896164     -3.885956
  C      -9.135858      1.889308     -2.977000
  C      -8.152637      1.351689     -2.151668
  C      -4.502456      0.953191     -1.841933
  C      -3.522212      0.411152     -1.016127
  C      -7.867219     -2.019498      2.275020
  C      -6.950399     -2.458683      3.427373
  C      -7.796520     -2.825268      4.681907
  C      -6.904687     -3.254693      5.848100
  C      -7.468375     -4.264568      6.799876
  C      -8.120341     -5.424851      6.363600
  C      -8.588320     -6.373031      7.263605
  C      -8.419325     -6.204509      8.646034
  C      -8.904575     -7.215708      9.603452
  C      -8.823342     -8.583906      9.304907
  C      -9.261879     -9.539413     10.216248
  C      -9.796076     -9.146261     11.442519
  C      -9.887981     -7.789607     11.749271
  C      -9.446420     -6.834583     10.839975
  C      -7.769044     -5.043225      9.086999
  C      -7.307654     -4.096321      8.181437
  C      -1.674716     -4.927164      6.663602
  C      -3.154817     -4.537273      6.847031
  C      -3.727202     -4.955053      8.229031
  C      -3.207608     -6.266960      8.849752
  C      -3.989085     -6.582353     10.099747
  C      -3.673158     -5.970036     11.317274
  C      -4.425868     -6.216170     12.460592
  C      -5.516000     -7.097284     12.425802
  C      -6.320979     -7.368719     13.635521
  C      -6.740202     -8.671957     13.937862
  C      -7.497734     -8.929393     15.076269
  C      -7.857457     -7.887817     15.930139
  C      -7.451802     -6.586729     15.637497
  C      -6.687854     -6.329914     14.502667
  C      -5.825247     -7.718790     11.209239
  C      -5.079657     -7.456087     10.065782
  H      -0.099463     -3.456681      2.662205
  H      -0.216070     -1.906931      1.805358
  H      -0.687037     -3.406262      0.978403
  H      -2.054954     -1.997807      3.324353
  H      -4.062026     -2.119788      1.735031
  H      -2.912467     -2.492355      0.433110
  H      -1.744793     -0.340652      0.789096
  H      -2.760558      0.001929      2.207370
  H      -5.292003      0.211461      1.868965
  H      -7.029814      1.184320      0.411864
  H      -5.498701      3.199539     -3.197893
  H      -7.246457      4.151323     -4.668388
  H      -9.585226      3.317941     -4.530664
  H     -10.158386      1.518099     -2.913395
  H      -8.407361      0.553155     -1.455042
  H      -4.278748      1.144327     -2.891024
  H      -2.534234      0.195079     -1.424849
  H      -8.633747     -2.774398      2.062039
  H      -7.278070     -1.845340      1.366097
  H      -8.373595     -1.087413      2.547553
  H      -6.333196     -1.588507      3.697821
  H      -8.498609     -3.624739      4.413277
  H      -8.398000     -1.952075      4.963755
  H      -6.586926     -2.371402      6.418340
  H      -5.967778     -3.684744      5.376964
  H      -8.276825     -5.594944      5.297618
  H      -9.110027     -7.253722      6.890261
  H      -8.384530     -8.902185      8.359222
  H      -9.180206    -10.598064      9.971515
  H     -10.137219     -9.893704     12.157339
  H     -10.306556     -7.473973     12.703952
  H      -9.533938     -5.776680     11.084643
  H      -7.596269     -4.897136     10.152377
  H      -6.802058     -3.204919      8.554828
  H      -1.334336     -4.569467      5.683168
  H      -1.059189     -4.466714      7.444320
  H      -1.533572     -6.012925      6.705352
  H      -3.188611     -3.436970      6.824868
  H      -3.511124     -4.145172      8.939083
  H      -4.819939     -5.013483      8.136291
  H      -2.143849     -6.156233      9.098275
  H      -3.306900     -7.097543      8.139425
  H      -2.819960     -5.292015     11.370460
  H      -4.152483     -5.738577     13.401201
  H      -6.452718     -9.491560     13.280071
  H      -7.808266     -9.949624     15.300141
  H      -8.452201     -8.089229     16.820258
  H      -7.734308     -5.766678     16.297106
  H      -6.385818     -5.308413     14.272182
  H      -6.677048     -8.394119     11.155779
  H      -5.352191     -7.939697      9.126547
  N      -4.097217     -1.982341      4.932373
  H      -4.817074     -1.429505      5.402685
  H      -3.223597     -1.448740      4.938568
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.879179106526
  N      -2.755772     -3.885538      2.956513
  C      -2.553879     -5.081129      2.130974
  C      -3.239159     -6.262384      2.798184
  N      -4.588213     -5.832899      3.273991
  C      -5.559550     -5.741519      2.145268
  C      -6.636464     -4.724317      2.472824
  N      -6.006093     -3.536184      3.060928
  Mo     -4.342726     -3.847746      4.121367
  N      -3.975510     -4.967394      5.710577
  C      -4.302800     -6.389946      5.650836
  C      -5.094039     -6.686769      4.382556
  H      -4.912868     -6.706484      6.514075
  H      -3.380438     -7.000777      5.678294
  H      -6.150009     -6.424893      4.544160
  H      -5.038379     -7.755926      4.119273
  H      -7.168698     -4.485771      1.537001
  H      -7.390873     -5.162822      3.153558
  H      -5.002970     -5.391077      1.265161
  H      -5.991360     -6.727906      1.912228
  H      -1.484439     -5.324091      2.020689
  H      -2.947828     -4.925949      1.107602
  H      -2.655548     -6.549334      3.683323
  H      -3.314650     -7.131998      2.126117
  C      -0.690038     -2.867864      1.955275
  C      -2.121182     -2.650654      2.455477
  C      -3.016711     -1.966505      1.395310
  C      -2.741080     -0.468078      1.208862
  C      -3.781985      0.158552      0.313830
  C      -5.067229      0.436239      0.806382
  C      -6.054822      0.973603     -0.017987
  C      -5.791085      1.256600     -1.371030
  C      -6.838161      1.831307     -2.247141
  C      -6.526419      2.840953     -3.175800
  C      -7.514166      3.383724     -4.000021
  C      -8.832592      2.925014     -3.914972
  C      -9.155871      1.920697     -2.997039
  C      -8.168776      1.380611     -2.170135
  C      -4.504027      0.978318     -1.863379
  C      -3.519342      0.436823     -1.034473
  C      -7.841143     -2.041303      2.254062
  C      -6.947903     -2.461683      3.427192
  C      -7.801452     -2.818339      4.677155
  C      -6.934939     -3.230026      5.870336
  C      -7.499103     -4.241800      6.825176
  C      -8.140330     -5.408749      6.378400
  C      -8.604394     -6.368283      7.275732
  C      -8.440115     -6.204591      8.663788
  C      -8.915274     -7.230062      9.616565
  C      -8.829429     -8.598720      9.301142
  C      -9.252924     -9.570063     10.209967
  C      -9.776984     -9.191647     11.450326
  C      -9.875225     -7.834559     11.772977
  C      -9.448232     -6.864105     10.866000
  C      -7.801098     -5.034713      9.113043
  C      -7.344927     -4.074761      8.210445
  C      -1.664661     -4.948563      6.649861
  C      -3.137334     -4.548707      6.845371
  C      -3.722957     -4.969410      8.218737
  C      -3.224316     -6.289614      8.843571
  C      -4.004518     -6.600587     10.098467
  C      -3.676540     -5.988291     11.317968
  C      -4.427123     -6.227501     12.469623
  C      -5.529287     -7.101044     12.444074
  C      -6.329652     -7.363614     13.662496
  C      -6.771926     -8.663870     13.966369
  C      -7.525357     -8.912591     15.115053
  C      -7.856949     -7.864694     15.980300
  C      -7.428526     -6.566063     15.686690
  C      -6.669910     -6.318629     14.540452
  C      -5.851108     -7.722368     11.225258
  C      -5.106573     -7.467747     10.073185
  H      -0.095396     -3.434507      2.688206
  H      -0.206401     -1.892543      1.808845
  H      -0.672593     -3.405613      0.995685
  H      -2.056575     -1.962002      3.314251
  H      -4.061766     -2.093702      1.718087
  H      -2.906810     -2.482313      0.426238
  H      -1.738434     -0.314656      0.780518
  H      -2.760759      0.022830      2.197661
  H      -5.297096      0.228390      1.856711
  H      -7.041152      1.201552      0.394209
  H      -5.502126      3.217246     -3.235505
  H      -7.254709      4.172819     -4.709718
  H      -9.604814      3.348688     -4.560869
  H     -10.182440      1.552787     -2.928247
  H      -8.425120      0.583829     -1.467050
  H      -4.278757      1.172560     -2.914798
  H      -2.527069      0.223786     -1.443234
  H      -8.607937     -2.798965      2.034009
  H      -7.238669     -1.872597      1.348980
  H      -8.354242     -1.103490      2.508599
  H      -6.332140     -1.588722      3.691507
  H      -8.502053     -3.623725      4.409017
  H      -8.409993     -1.940086      4.937302
  H      -6.613829     -2.342021      6.435239
  H      -5.998629     -3.667639      5.420227
  H      -8.293181     -5.574382      5.307800
  H      -9.118868     -7.254428      6.896584
  H      -8.397163     -8.904717      8.345138
  H      -9.166339    -10.628309      9.952486
  H     -10.105828     -9.950636     12.163372
  H     -10.287479     -7.530131     12.737174
  H      -9.539835     -5.806230     11.123167
  H      -7.632546     -4.891593     10.182704
  H      -6.844540     -3.178434      8.588611
  H      -1.313323     -4.588830      5.670765
  H      -1.042075     -4.497138      7.435426
  H      -1.527279     -6.038885      6.686577
  H      -3.166109     -3.449279      6.825944
  H      -3.500359     -4.158729      8.930123
  H      -4.819605     -5.009536      8.125408
  H      -2.155596     -6.194460      9.090528
  H      -3.329349     -7.124100      8.133617
  H      -2.813469     -5.316969     11.367137
  H      -4.141786     -5.751081     13.410881
  H      -6.505298     -9.488851     13.301327
  H      -7.852294     -9.930885     15.339064
  H      -8.446956     -8.059035     16.878809
  H      -7.688942     -5.740660     16.353600
  H      -6.350266     -5.299148     14.309653
  H      -6.711910     -8.391853     11.176793
  H      -5.390355     -7.952301      9.133505
  N      -4.053246     -2.026478      4.911877
  H      -4.758757     -1.464649      5.392732
  H      -3.171433     -1.508235      4.906523
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.884934484263
  N      -2.750142     -3.850389      2.983227
  C      -2.531143     -5.053618      2.166961
  C      -3.210681     -6.238679      2.827307
  N      -4.571661     -5.818225      3.285700
  C      -5.535395     -5.734581      2.146284
  C      -6.620200     -4.733029      2.478714
  N      -5.995797     -3.545113      3.078838
  Mo     -4.333616     -3.799247      4.151383
  N      -3.986681     -4.959455      5.717033
  C      -4.312227     -6.383819      5.656838
  C      -5.092716     -6.677025      4.387428
  H      -4.922075     -6.697847      6.520857
  H      -3.385738     -6.987251      5.692531
  H      -6.151097     -6.415134      4.531261
  H      -5.035092     -7.744013      4.115654
  H      -7.149068     -4.482985      1.544412
  H      -7.377828     -5.174113      3.152838
  H      -4.971734     -5.380502      1.272142
  H      -5.950644     -6.727300      1.909533
  H      -1.457671     -5.280711      2.066147
  H      -2.916608     -4.900264      1.140612
  H      -2.641245     -6.528212      3.720871
  H      -3.276226     -7.108608      2.154660
  C      -0.687508     -2.834160      1.982589
  C      -2.122289     -2.609654      2.462540
  C      -3.014108     -1.951079      1.390241
  C      -2.740455     -0.454874      1.181552
  C      -3.780188      0.164344      0.280247
  C      -5.066064      0.447227      0.770453
  C      -6.054406      0.977070     -0.058482
  C      -5.792293      1.246258     -1.415629
  C      -6.839001      1.814464     -2.295724
  C      -6.522899      2.802131     -3.247372
  C      -7.510922      3.340146     -4.075283
  C      -8.834780      2.899422     -3.970587
  C      -9.162788      1.917211     -3.029602
  C      -8.174977      1.381453     -2.199832
  C      -4.504792      0.961987     -1.905414
  C      -3.518667      0.429601     -1.071398
  C      -7.810873     -2.053327      2.228352
  C      -6.945298     -2.455776      3.425045
  C      -7.816659     -2.797055      4.662619
  C      -6.983322     -3.181237      5.889067
  C      -7.558126     -4.182025      6.850990
  C      -8.182678     -5.359325      6.406339
  C      -8.643906     -6.317076      7.308213
  C      -8.493494     -6.139837      8.697008
  C      -8.955410     -7.167467      9.654351
  C      -8.855602     -8.536319      9.341406
  C      -9.256208     -9.510982     10.258087
  C      -9.770670     -9.135284     11.504059
  C      -9.883644     -7.778073     11.823880
  C      -9.480176     -6.804387     10.908608
  C      -7.874756     -4.957157      9.142168
  C      -7.421650     -3.998295      8.235548
  C      -1.672612     -4.947821      6.650865
  C      -3.138679     -4.545253      6.858653
  C      -3.728452     -4.984323      8.221787
  C      -3.231227     -6.310939      8.832178
  C      -4.001960     -6.641236     10.087568
  C      -3.672686     -6.037190     11.311746
  C      -4.415961     -6.292120     12.465284
  C      -5.512812     -7.173720     12.438318
  C      -6.306140     -7.450438     13.657745
  C      -6.758326     -8.752144     13.943222
  C      -7.507476     -9.013728     15.092487
  C      -7.823668     -7.977553     15.978621
  C      -7.385318     -6.677376     15.703783
  C      -6.632464     -6.417172     14.555861
  C      -5.834425     -7.788051     11.215114
  C      -5.097042     -7.518030     10.061356
  H      -0.094107     -3.379702      2.732480
  H      -0.204837     -1.860438      1.815936
  H      -0.656385     -3.392886      1.034895
  H      -2.066751     -1.906834      3.309553
  H      -4.063118     -2.070129      1.704449
  H      -2.903282     -2.484676      0.430296
  H      -1.736441     -0.301696      0.755245
  H      -2.760505      0.048062      2.165052
  H      -5.294048      0.254103      1.824313
  H      -7.039612      1.212194      0.352991
  H      -5.494834      3.165982     -3.321491
  H      -7.247380      4.112569     -4.801871
  H      -9.607177      3.319671     -4.618796
  H     -10.192976      1.562350     -2.945654
  H      -8.434780      0.601366     -1.479155
  H      -4.280042      1.145680     -2.959073
  H      -2.526332      0.212542     -1.478496
  H      -8.575854     -2.811046      2.000923
  H      -7.191856     -1.893950      1.332730
  H      -8.329710     -1.111095      2.458334
  H      -6.328183     -1.581949      3.683732
  H      -8.511753     -3.608052      4.395091
  H      -8.434494     -1.915137      4.890014
  H      -6.665662     -2.283695      6.441894
  H      -6.042322     -3.632491      5.474039
  H      -8.324143     -5.534545      5.335685
  H      -9.144636     -7.212806      6.932666
  H      -8.427066     -8.839349      8.382522
  H      -9.157144    -10.568868     10.003035
  H     -10.080049     -9.896387     12.223863
  H     -10.288521     -7.475653     12.792006
  H      -9.581508     -5.746865     11.164229
  H      -7.716978     -4.803460     10.212194
  H      -6.932154     -3.093967      8.609410
  H      -1.313814     -4.575491      5.679041
  H      -1.046398     -4.512398      7.443931
  H      -1.535855     -6.039306      6.672394
  H      -3.170088     -3.446864      6.849597
  H      -3.506136     -4.180972      8.942861
  H      -4.825986     -5.016647      8.130804
  H      -2.160261     -6.220538      9.074449
  H      -3.333228     -7.139861      8.114527
  H      -2.813469     -5.360701     11.363667
  H      -4.128374     -5.822412     13.409506
  H      -6.503284     -9.568456     13.262765
  H      -7.840968    -10.033261     15.301551
  H      -8.409006     -8.182050     16.878133
  H      -7.634001     -5.860518     16.385787
  H      -6.306193     -5.396406     14.339480
  H      -6.690358     -8.463944     11.164019
  H      -5.382447     -7.997319      9.119189
  N      -4.031184     -2.035150      4.921293
  H      -4.726269     -1.471534      5.417751
  H      -3.144555     -1.523982      4.908000
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.887870696923
  N      -2.736918     -3.837329      2.983561
  C      -2.507207     -5.036920      2.165190
  C      -3.183481     -6.231367      2.809852
  N      -4.547902     -5.824936      3.260298
  C      -5.505352     -5.729582      2.120152
  C      -6.596602     -4.744541      2.475684
  N      -5.976410     -3.571082      3.102704
  Mo     -4.309301     -3.791610      4.165442
  N      -3.975538     -5.002286      5.694450
  C      -4.306564     -6.422514      5.620218
  C      -5.079630     -6.695731      4.344480
  H      -4.917555     -6.738643      6.482077
  H      -3.380874     -7.026776      5.655709
  H      -6.137593     -6.430319      4.479663
  H      -5.025994     -7.758702      4.055193
  H      -7.126722     -4.467593      1.549944
  H      -7.353298     -5.201116      3.139752
  H      -4.941621     -5.357669      1.254160
  H      -5.909210     -6.723225      1.866470
  H      -1.431143     -5.251870      2.068313
  H      -2.887558     -4.875942      1.138287
  H      -2.622798     -6.532930      3.704168
  H      -3.241558     -7.093406      2.125877
  C      -0.681506     -2.809240      1.978106
  C      -2.118018     -2.591977      2.454223
  C      -3.013407     -1.946024      1.381908
  C      -2.737246     -0.451463      1.162351
  C      -3.783127      0.173907      0.274113
  C      -5.058410      0.469251      0.781586
  C      -6.053160      1.005385     -0.033332
  C      -5.809239      1.267913     -1.394388
  C      -6.862335      1.845020     -2.259095
  C      -6.546897      2.809939     -3.232818
  C      -7.540983      3.357664     -4.045070
  C      -8.870876      2.950426     -3.902075
  C      -9.198539      1.991280     -2.938927
  C      -8.204497      1.445286     -2.125361
  C      -4.532244      0.970890     -1.901370
  C      -3.539123      0.433578     -1.080860
  C      -7.772136     -2.054138      2.247574
  C      -6.923108     -2.473303      3.449454
  C      -7.808300     -2.826124      4.671285
  C      -6.997039     -3.211174      5.912612
  C      -7.573465     -4.228252      6.857495
  C      -8.186714     -5.400989      6.388260
  C      -8.631050     -6.384695      7.268802
  C      -8.471057     -6.241399      8.659555
  C      -8.911846     -7.298725      9.594037
  C      -8.824715     -8.656450      9.235449
  C      -9.203750     -9.658504     10.129985
  C      -9.683863     -9.322328     11.399506
  C      -9.786242     -7.976889     11.764373
  C      -9.403779     -6.975836     10.871383
  C      -7.863088     -5.063438      9.128766
  C      -7.430497     -4.075788      8.244030
  C      -1.666849     -5.051269      6.636722
  C      -3.118719     -4.607492      6.842389
  C      -3.730547     -5.025586      8.202136
  C      -3.297325     -6.368480      8.820044
  C      -4.069581     -6.642425     10.086953
  C      -3.690399     -6.044420     11.298653
  C      -4.428602     -6.245119     12.464443
  C      -5.574313     -7.061177     12.462872
  C      -6.359333     -7.283249     13.697416
  C      -6.900032     -8.548106     13.989989
  C      -7.635877     -8.759280     15.156683
  C      -7.848603     -7.708808     16.055155
  C      -7.322515     -6.444258     15.773321
  C      -6.584210     -6.234415     14.607170
  C      -5.949913     -7.664976     11.250954
  C      -5.213597     -7.453005     10.085589
  H      -0.083067     -3.339531      2.733584
  H      -0.206114     -1.834353      1.799295
  H      -0.642858     -3.376336      1.036537
  H      -2.067093     -1.885502      3.298187
  H      -4.062693     -2.059603      1.697520
  H      -2.910766     -2.486795      0.425684
  H      -1.737234     -0.301810      0.726827
  H      -2.742365      0.053912      2.144368
  H      -5.270486      0.286893      1.839856
  H      -7.028184      1.253390      0.392579
  H      -5.513873      3.149697     -3.335831
  H      -7.277201      4.112851     -4.788484
  H      -9.648237      3.378771     -4.537772
  H     -10.233520      1.661592     -2.825458
  H      -8.464698      0.682416     -1.387721
  H      -4.321154      1.149455     -2.958014
  H      -2.555198      0.207505     -1.501288
  H      -8.539089     -2.803251      2.002897
  H      -7.143865     -1.886233      1.361124
  H      -8.290268     -1.112328      2.479947
  H      -6.298468     -1.608261      3.719941
  H      -8.497202     -3.636940      4.389559
  H      -8.435203     -1.948351      4.890544
  H      -6.683163     -2.317063      6.472910
  H      -6.053812     -3.665141      5.517595
  H      -8.333359     -5.551165      5.315363
  H      -9.125901     -7.275043      6.875157
  H      -8.423259     -8.930073      8.257330
  H      -9.114157    -10.707202      9.838787
  H      -9.975962    -10.104944     12.102216
  H     -10.168520     -7.704581     12.749696
  H      -9.498644     -5.927651     11.162325
  H      -7.698174     -4.934979     10.200421
  H      -6.945343     -3.177612      8.635900
  H      -1.289115     -4.683322      5.671248
  H      -1.031421     -4.641465      7.435826
  H      -1.559744     -6.145418      6.652961
  H      -3.125009     -3.509198      6.832490
  H      -3.476169     -4.231712      8.923038
  H      -4.828491     -5.004574      8.112063
  H      -2.220647     -6.334259      9.050097
  H      -3.445937     -7.199022      8.113320
  H      -2.792343     -5.420469     11.332144
  H      -4.098278     -5.786489     13.399260
  H      -6.723179     -9.377581     13.301865
  H      -8.037551     -9.752060     15.371039
  H      -8.422207     -7.874398     16.969274
  H      -7.490709     -5.615378     16.464284
  H      -6.188483     -5.240311     14.386383
  H      -6.845749     -8.287184     11.217757
  H      -5.540700     -7.923708      9.153487
  N      -3.993314     -2.063495      4.958820
  H      -4.674617     -1.513068      5.490864
  H      -3.105362     -1.552534      4.940141
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.893036177422
  N      -2.732351     -3.790014      3.011149
  C      -2.488224     -4.996520      2.207796
  C      -3.163919     -6.193213      2.849250
  N      -4.531617     -5.799953      3.281870
  C      -5.478943     -5.712593      2.139955
  C      -6.579292     -4.738028      2.500007
  N      -5.966359     -3.570375      3.137537
  Mo     -4.299620     -3.727993      4.200375
  N      -3.987902     -4.972191      5.709314
  C      -4.311939     -6.392295      5.638406
  C      -5.070399     -6.669421      4.356473
  H      -4.927948     -6.702889      6.499623
  H      -3.383335     -6.990689      5.687324
  H      -6.129139     -6.405027      4.476866
  H      -5.013536     -7.732327      4.065620
  H      -7.108221     -4.447374      1.578087
  H      -7.336512     -5.200522      3.158625
  H      -4.915558     -5.334481      1.277668
  H      -5.869568     -6.711244      1.883067
  H      -1.409250     -5.200173      2.122690
  H      -2.859062     -4.841742      1.176612
  H      -2.614334     -6.494174      3.749189
  H      -3.208322     -7.055768      2.163961
  C      -0.675151     -2.770242      1.990772
  C      -2.115781     -2.553257      2.453853
  C      -3.008766     -1.940315      1.364690
  C      -2.730561     -0.451573      1.109481
  C      -3.776240      0.161941      0.215522
  C      -5.044564      0.475192      0.724296
  C      -6.039609      1.000622     -0.093127
  C      -5.803890      1.233402     -1.459262
  C      -6.857755      1.800724     -2.326673
  C      -6.540370      2.728296     -3.333023
  C      -7.534851      3.267700     -4.146627
  C      -8.867588      2.890105     -3.972486
  C      -9.197471      1.968397     -2.977053
  C      -8.203075      1.430259     -2.162511
  C      -4.533694      0.918135     -1.967479
  C      -3.539840      0.392557     -1.144081
  C      -7.737994     -2.048167      2.231266
  C      -6.914303     -2.459583      3.452925
  C      -7.825980     -2.795029      4.656872
  C      -7.053515     -3.149194      5.931176
  C      -7.649890     -4.146620      6.884137
  C      -8.242520     -5.332354      6.426889
  C      -8.687210     -6.303670      7.317429
  C      -8.551050     -6.133182      8.706010
  C      -8.983286     -7.181420      9.652205
  C      -8.869245     -8.540975      9.316730
  C      -9.229800     -9.534052     10.225723
  C      -9.717067     -9.187279     11.487506
  C      -9.846003     -7.840224     11.829816
  C      -9.483445     -6.848251     10.921868
  C      -7.968213     -4.940127      9.162083
  C      -7.532980     -3.965579      8.267673
  C      -1.681449     -5.017772      6.658022
  C      -3.133033     -4.583673      6.867463
  C      -3.742270     -5.029061      8.218903
  C      -3.285269     -6.371527      8.815018
  C      -4.045675     -6.685298     10.077719
  C      -3.683861     -6.094010     11.296046
  C      -4.412947     -6.333549     12.457437
  C      -5.530786     -7.184866     12.445247
  C      -6.309285     -7.446926     13.673830
  C      -6.830931     -8.724363     13.935956
  C      -7.566814     -8.972366     15.092656
  C      -7.798442     -7.947528     16.012527
  C      -7.290217     -6.671345     15.762367
  C      -6.552705     -6.424218     14.605711
  C      -5.886004     -7.784095     11.227220
  C      -5.160560     -7.531513     10.066123
  H      -0.076541     -3.272155      2.762828
  H      -0.206086     -1.798567      1.785821
  H      -0.624705     -3.360213      1.065762
  H      -2.073638     -1.828218      3.282183
  H      -4.059853     -2.045034      1.677376
  H      -2.908106     -2.503840      0.422902
  H      -1.731965     -0.312690      0.670110
  H      -2.729023      0.073468      2.079978
  H      -5.248865      0.319988      1.786700
  H      -7.007658      1.265527      0.334513
  H      -5.504992      3.047148     -3.460297
  H      -7.268805      3.994446     -4.915128
  H      -9.645485      3.312411     -4.609153
  H     -10.234888      1.661010     -2.839304
  H      -8.465970      0.695518     -1.399966
  H      -4.328396      1.073117     -3.027477
  H      -2.561461      0.152374     -1.565686
  H      -8.504476     -2.793137      1.979839
  H      -7.093807     -1.890611      1.356381
  H      -8.256727     -1.102645      2.441610
  H      -6.284873     -1.597578      3.721781
  H      -8.507535     -3.609921      4.373684
  H      -8.461683     -1.915344      4.839118
  H      -6.749512     -2.242177      6.474822
  H      -6.103867     -3.624298      5.585634
  H      -8.369781     -5.503313      5.356300
  H      -9.164500     -7.205875      6.933157
  H      -8.456523     -8.822186      8.346809
  H      -9.117599    -10.584056      9.952734
  H      -9.992139     -9.962943     12.202573
  H     -10.230955     -7.559446     12.810344
  H      -9.597741     -5.799262     11.196466
  H      -7.821143     -4.790177     10.232039
  H      -7.063179     -3.056789      8.649563
  H      -1.298862     -4.629731      5.704010
  H      -1.050308     -4.623169      7.466849
  H      -1.567337     -6.109805      6.655773
  H      -3.151547     -3.486232      6.871778
  H      -3.500268     -4.244220      8.953287
  H      -4.840116     -5.017411      8.130858
  H      -2.209095     -6.322332      9.041203
  H      -3.415246     -7.193442      8.096593
  H      -2.806398     -5.444511     11.338240
  H      -4.095626     -5.878922     13.396990
  H      -6.640680     -9.534422     13.230987
  H      -7.953544     -9.974533     15.282419
  H      -8.372054     -8.142195     16.919199
  H      -7.473307     -5.861688     16.469949
  H      -6.174094     -5.420163     14.408735
  H      -6.759171     -8.434381     11.184916
  H      -5.473251     -7.999438      9.129588
  N      -3.972293     -2.010455      5.000357
  H      -4.644507     -1.460778      5.548530
  H      -3.082168     -1.500086      4.977049
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.893501722053
  N      -2.710917     -3.767077      3.020544
  C      -2.463732     -4.968349      2.212709
  C      -3.152545     -6.166809      2.838456
  N      -4.519261     -5.770029      3.265955
  C      -5.456323     -5.649391      2.119453
  C      -6.552250     -4.672091      2.492312
  N      -5.937375     -3.525390      3.166887
  Mo     -4.273007     -3.720753      4.214267
  N      -3.970931     -4.985401      5.710383
  C      -4.317439     -6.398352      5.618699
  C      -5.072978     -6.647058      4.326726
  H      -4.945440     -6.709856      6.470270
  H      -3.400518     -7.014009      5.663937
  H      -6.128802     -6.371225      4.450118
  H      -5.029571     -7.707660      4.024236
  H      -7.069813     -4.354706      1.570991
  H      -7.318260     -5.148896      3.132248
  H      -4.886008     -5.254066      1.268051
  H      -5.855672     -6.637519      1.836749
  H      -1.385300     -5.178464      2.136243
  H      -2.824110     -4.807020      1.178378
  H      -2.607791     -6.479561      3.738586
  H      -3.194746     -7.021116      2.142321
  C      -0.658565     -2.727684      2.011344
  C      -2.103084     -2.526541      2.471451
  C      -2.999537     -1.920214      1.377524
  C      -2.710735     -0.437574      1.090395
  C      -3.769925      0.166733      0.205396
  C      -5.015152      0.529527      0.741535
  C      -6.024873      1.043093     -0.067197
  C      -5.828429      1.210370     -1.452353
  C      -6.900370      1.757890     -2.312212
  C      -6.591363      2.615456     -3.394188
  C      -7.602548      3.134120     -4.202197
  C      -8.944579      2.806285     -3.945431
  C      -9.266517      1.954871     -2.873699
  C      -8.254874      1.436580     -2.066054
  C      -4.580559      0.847420     -1.987566
  C      -3.570787      0.337630     -1.171809
  C      -7.673852     -1.952023      2.273445
  C      -6.868724     -2.410545      3.491904
  C      -7.797938     -2.770063      4.675742
  C      -7.031614     -3.150313      5.944020
  C      -7.642833     -4.157070      6.878954
  C      -8.238609     -5.334528      6.402755
  C      -8.682908     -6.321956      7.277522
  C      -8.542113     -6.177889      8.668886
  C      -8.963307     -7.249380      9.596985
  C      -8.856141     -8.601690      9.225985
  C      -9.201544     -9.617943     10.118887
  C      -9.665753     -9.302437     11.400790
  C      -9.788235     -7.962871     11.778597
  C      -9.442392     -6.947569     10.885866
  C      -7.960124     -4.991064      9.144666
  C      -7.526506     -4.000042      8.266129
  C      -1.667391     -5.092077      6.665848
  C      -3.111636     -4.624412      6.871292
  C      -3.733097     -5.062307      8.220411
  C      -3.327188     -6.430962      8.803003
  C      -4.087662     -6.713328     10.073758
  C      -3.678864     -6.150424     11.293544
  C      -4.405571     -6.360509     12.463144
  C      -5.571211     -7.149374     12.456617
  C      -6.349852     -7.376971     13.693266
  C      -6.967509     -8.625653     13.932845
  C      -7.704183     -8.841417     15.096489
  C      -7.839493     -7.812017     16.046902
  C      -7.234622     -6.563943     15.819943
  C      -6.497738     -6.349450     14.655315
  C      -5.975001     -7.718996     11.236420
  C      -5.248595     -7.498975     10.068193
  H      -0.055179     -3.220757      2.787899
  H      -0.202140     -1.749819      1.805287
  H      -0.600248     -3.321234      1.087340
  H      -2.071589     -1.801983      3.301792
  H      -4.048194     -2.012922      1.702329
  H      -2.908962     -2.500107      0.442851
  H      -1.720770     -0.320403      0.625509
  H      -2.682295      0.107318      2.050824
  H      -5.188635      0.425307      1.819237
  H      -6.974068      1.347303      0.381058
  H      -5.548039      2.895900     -3.587274
  H      -7.342240      3.805473     -5.031357
  H      -9.735759      3.212525     -4.577351
  H     -10.311386      1.686650     -2.670902
  H      -8.512905      0.755245     -1.243828
  H      -4.406049      0.951098     -3.061773
  H      -2.610901      0.058187     -1.614644
  H      -8.449910     -2.679764      1.994574
  H      -7.016711     -1.780300      1.408925
  H      -8.180549     -1.006690      2.505224
  H      -6.228681     -1.568110      3.794378
  H      -8.476522     -3.579163      4.367511
  H      -8.436500     -1.896968      4.871917
  H      -6.728678     -2.253454      6.503188
  H      -6.079614     -3.626304      5.597654
  H      -8.363823     -5.488801      5.328618
  H      -9.160057     -7.218419      6.877968
  H      -8.460253     -8.859537      8.240293
  H      -9.094562    -10.661897      9.817753
  H      -9.927208    -10.096433     12.104066
  H     -10.154301     -7.706537     12.775579
  H      -9.552137     -5.904611     11.188814
  H      -7.811606     -4.859254     10.217185
  H      -7.059215     -3.095877      8.663956
  H      -1.272372     -4.697237      5.718008
  H      -1.030022     -4.723017      7.484872
  H      -1.580565     -6.188264      6.648526
  H      -3.102456     -3.526103      6.882276
  H      -3.460164     -4.293459      8.962821
  H      -4.832281     -5.010138      8.131866
  H      -2.244056     -6.431679      9.017355
  H      -3.505508     -7.242688      8.080789
  H      -2.765595     -5.548002     11.330586
  H      -4.050911     -5.930338     13.403853
  H      -6.853015     -9.440129     13.203911
  H      -8.167335     -9.821790     15.267629
  H      -8.413259     -7.981346     16.959367
  H      -7.341691     -5.750672     16.551896
  H      -6.043853     -5.365915     14.476903
  H      -6.885202     -8.320249     11.198334
  H      -5.597985     -7.943141      9.130392
  N      -3.932691     -2.006033      5.064867
  H      -4.588104     -1.485789      5.665858
  H      -3.046014     -1.492896      5.035346
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.895127505127
  N      -2.696090     -3.808958      2.975444
  C      -2.430477     -5.013242      2.180920
  C      -3.111441     -6.214921      2.811238
  N      -4.480877     -5.831894      3.229594
  C      -5.411194     -5.707787      2.081713
  C      -6.517609     -4.743023      2.459817
  N      -5.914440     -3.606884      3.155577
  Mo     -4.241964     -3.778620      4.184638
  N      -3.943789     -5.040757      5.675267
  C      -4.288677     -6.451501      5.586812
  C      -5.035618     -6.704375      4.289102
  H      -4.924720     -6.756155      6.433859
  H      -3.373555     -7.069757      5.642549
  H      -6.092512     -6.428729      4.412234
  H      -4.991456     -7.765818      3.991846
  H      -7.031523     -4.412629      1.542153
  H      -7.282291     -5.236676      3.088869
  H      -4.845073     -5.297140      1.234515
  H      -5.803335     -6.696066      1.787784
  H      -1.348788     -5.214417      2.116468
  H      -2.783681     -4.865493      1.141871
  H      -2.564606     -6.519559      3.712765
  H      -3.137661     -7.071186      2.115597
  C      -0.652682     -2.736003      1.980303
  C      -2.103478     -2.562213      2.434230
  C      -3.002694     -1.953368      1.342657
  C      -2.713222     -0.468757      1.070396
  C      -3.782050      0.155847      0.212021
  C      -5.016985      0.516205      0.773080
  C      -6.035842      1.051551     -0.010108
  C      -5.855300      1.254886     -1.391134
  C      -6.932973      1.836884     -2.221288
  C      -6.633085      2.731441     -3.264447
  C      -7.650098      3.287196     -4.040313
  C      -8.988396      2.956351     -3.793896
  C      -9.301075      2.066088     -2.763299
  C      -8.284548      1.514588     -1.983599
  C      -4.615388      0.899234     -1.949989
  C      -3.600195      0.357413     -1.162334
  C      -7.615908     -2.003052      2.232213
  C      -6.833840     -2.482256      3.461567
  C      -7.784779     -2.849988      4.624532
  C      -7.029918     -3.217016      5.904929
  C      -7.647492     -4.216028      6.846514
  C      -8.224677     -5.407818      6.379017
  C      -8.659028     -6.393085      7.261731
  C      -8.530342     -6.230780      8.654135
  C      -8.948247     -7.293738      9.593170
  C      -8.834263     -8.650748      9.242431
  C      -9.178678     -9.656680     10.145301
  C      -9.648299     -9.327061     11.418179
  C      -9.777584     -7.983147     11.776682
  C      -9.432805     -6.978183     10.873922
  C      -7.965670     -5.029852      9.121284
  C      -7.538056     -4.043858      8.234598
  C      -1.652549     -5.129005      6.662626
  C      -3.101140     -4.665983      6.839658
  C      -3.742388     -5.080808      8.187535
  C      -3.339258     -6.429121      8.809056
  C      -4.111617     -6.677585     10.079901
  C      -3.735582     -6.055239     11.277300
  C      -4.474054     -6.234130     12.444578
  C      -5.613162     -7.057312     12.461376
  C      -6.397533     -7.259384     13.699170
  C      -6.961450     -8.506810     14.000619
  C      -7.697723     -8.699367     15.168642
  C      -7.892067     -7.647739     16.058123
  C      -7.343300     -6.400688     15.768306
  C      -6.601479     -6.209456     14.602918
  C      -5.983532     -7.687117     11.263655
  C      -5.251051     -7.491550     10.094629
  H      -0.043792     -3.218727      2.760355
  H      -0.214382     -1.749442      1.777758
  H      -0.579807     -3.327634      1.055340
  H      -2.088324     -1.843818      3.270988
  H      -4.050838     -2.050886      1.668372
  H      -2.911722     -2.525099      0.403772
  H      -1.728403     -0.349281      0.594248
  H      -2.668458      0.060547      2.038178
  H      -5.173117      0.395940      1.850411
  H      -6.975681      1.354156      0.458476
  H      -5.593435      3.016727     -3.448128
  H      -7.396611      3.989925     -4.835614
  H      -9.783979      3.390664     -4.402021
  H     -10.342445      1.793770     -2.569790
  H      -8.536955      0.802961     -1.195361
  H      -4.452633      1.030071     -3.021897
  H      -2.647266      0.083795     -1.624229
  H      -8.395437     -2.720931      1.935973
  H      -6.943411     -1.831219      1.377905
  H      -8.118059     -1.054138      2.465255
  H      -6.188123     -1.652139      3.784915
  H      -8.447516     -3.668521      4.303720
  H      -8.441087     -1.983885      4.808419
  H      -6.739907     -2.310180      6.457248
  H      -6.070689     -3.702121      5.583793
  H      -8.340490     -5.576433      5.304510
  H      -9.122086     -7.300460      6.866315
  H      -8.436164     -8.921155      8.263652
  H      -9.067189    -10.704123      9.858398
  H      -9.908319    -10.113085     12.129405
  H     -10.148429     -7.715550     12.766531
  H      -9.551159     -5.932001     11.161764
  H      -7.827081     -4.881395     10.194479
  H      -7.083888     -3.128906      8.626660
  H      -1.241643     -4.735494      5.720269
  H      -1.032000     -4.756378      7.490797
  H      -1.563060     -6.224274      6.651255
  H      -3.096893     -3.568461      6.833895
  H      -3.484571     -4.297678      8.917677
  H      -4.837718     -5.034608      8.083189
  H      -2.261433     -6.418045      9.031326
  H      -3.506888     -7.260742      8.109214
  H      -2.839968     -5.429364     11.298329
  H      -4.143735     -5.758175     13.368123
  H      -6.800321     -9.339066     13.321554
  H      -8.114948     -9.679653     15.389510
  H      -8.467837     -7.798979     16.972712
  H      -7.497454     -5.569992     16.451014
  H      -6.192809     -5.226837     14.375894
  H      -6.876493     -8.312195     11.239811
  H      -5.575357     -7.981639      9.173864
  N      -3.903404     -2.055806      5.060109
  H      -4.543926     -1.563123      5.695826
  H      -3.025459     -1.532350      5.016253
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.895401049554
  N      -2.694182     -3.762119      2.984641
  C      -2.408497     -4.972163      2.205825
  C      -3.078026     -6.176813      2.844543
  N      -4.451987     -5.808185      3.256717
  C      -5.381601     -5.692209      2.110160
  C      -6.499964     -4.744249      2.494991
  N      -5.906977     -3.610952      3.198582
  Mo     -4.223151     -3.740853      4.212340
  N      -3.920799     -5.006265      5.694367
  C      -4.259274     -6.418167      5.611428
  C      -5.003931     -6.679061      4.316128
  H      -4.894511     -6.719858      6.460608
  H      -3.341606     -7.032674      5.671755
  H      -6.062367     -6.408942      4.439541
  H      -4.954284     -7.740945      4.021774
  H      -7.017330     -4.408906      1.583056
  H      -7.258484     -5.249476      3.120693
  H      -4.822466     -5.271586      1.264625
  H      -5.761011     -6.685043      1.813488
  H      -1.323258     -5.159520      2.151864
  H      -2.755472     -4.839489      1.162986
  H      -2.530157     -6.470600      3.747966
  H      -3.090588     -7.037627      2.153862
  C      -0.657311     -2.669605      1.999680
  C      -2.115027     -2.510951      2.437433
  C      -3.009493     -1.920876      1.331940
  C      -2.729292     -0.435337      1.052909
  C      -3.794145      0.178483      0.182000
  C      -5.040956      0.520117      0.725291
  C      -6.060313      1.031803     -0.073232
  C      -5.865337      1.239519     -1.450066
  C      -6.943778      1.791873     -2.298817
  C      -6.662116      2.707100     -3.321035
  C      -7.678991      3.230809     -4.118723
  C      -8.997404      2.843531     -3.919062
  C      -9.291625      1.931764     -2.910271
  C      -8.276560      1.415243     -2.105678
  C      -4.610409      0.911459     -1.988792
  C      -3.597870      0.383923     -1.188261
  C      -7.597906     -2.006579      2.253794
  C      -6.823541     -2.478718      3.489107
  C      -7.777979     -2.840052      4.648482
  C      -7.031755     -3.189962      5.937695
  C      -7.656694     -4.178433      6.885395
  C      -8.243941     -5.364935      6.424255
  C      -8.697501     -6.334628      7.312102
  C      -8.580399     -6.160430      8.704258
  C      -9.036244     -7.194452      9.652303
  C      -8.969530     -8.556085      9.320367
  C      -9.350802     -9.532771     10.232741
  C      -9.809642     -9.169025     11.497387
  C      -9.891378     -7.820111     11.837888
  C      -9.511747     -6.844682     10.924778
  C      -7.994507     -4.970386      9.163882
  C      -7.546114     -4.000745      8.271834
  C      -1.627602     -5.091576      6.672436
  C      -3.075107     -4.632390      6.858553
  C      -3.711358     -5.067463      8.202472
  C      -3.317140     -6.436580      8.782931
  C      -4.079041     -6.720672     10.052935
  C      -3.680695     -6.153609     11.272096
  C      -4.407818     -6.370451     12.440054
  C      -5.562981     -7.169331     12.432794
  C      -6.343786     -7.401534     13.666691
  C      -6.989942     -8.633793     13.887580
  C      -7.734068     -8.852397     15.045042
  C      -7.847534     -7.842889     16.009265
  C      -7.211425     -6.611827     15.803241
  C      -6.468547     -6.394024     14.644229
  C      -5.955266     -7.743465     11.212966
  C      -5.228946     -7.517123     10.046469
  H      -0.049510     -3.134683      2.790928
  H      -0.231060     -1.679263      1.789169
  H      -0.567142     -3.270765      1.082232
  H      -2.119455     -1.785616      3.268849
  H      -4.060699     -2.022979      1.647121
  H      -2.905382     -2.499976      0.399087
  H      -1.740869     -0.310685      0.585747
  H      -2.696781      0.098118      2.018585
  H      -5.207134      0.398521      1.798658
  H      -7.011282      1.313904      0.380447
  H      -5.638800      3.035680     -3.469728
  H      -7.439600      3.951299     -4.896078
  H      -9.792184      3.250691     -4.546146
  H     -10.316656      1.614076     -2.754112
  H      -8.514147      0.684639     -1.336969
  H      -4.435501      1.045261     -3.057115
  H      -2.635345      0.126242     -1.636531
  H      -8.377831     -2.722903      1.961369
  H      -6.925192     -1.844307      1.400550
  H      -8.097594     -1.052936      2.478419
  H      -6.177029     -1.649073      3.811915
  H      -8.430383     -3.667729      4.331361
  H      -8.444137     -1.977759      4.819049
  H      -6.746597     -2.275470      6.481212
  H      -6.073074     -3.682384      5.638001
  H      -8.359981     -5.537241      5.351203
  H      -9.170977     -7.234857      6.919330
  H      -8.580787     -8.854538      8.348351
  H      -9.276613    -10.584357      9.959789
  H     -10.097086     -9.932458     12.216201
  H     -10.248800     -7.525964     12.823327
  H      -9.593118     -5.794228     11.199104
  H      -7.860375     -4.814601     10.236015
  H      -7.077231     -3.093324      8.658237
  H      -1.216664     -4.682788      5.737641
  H      -1.008120     -4.732532      7.506686
  H      -1.535920     -6.186212      6.643668
  H      -3.075127     -3.535277      6.862579
  H      -3.440557     -4.304099      8.950139
  H      -4.806851     -5.006130      8.106055
  H      -2.237401     -6.447449      8.994444
  H      -3.501851     -7.244013      8.059240
  H      -2.774925     -5.544576     11.310296
  H      -4.059893     -5.938665     13.380299
  H      -6.895339     -9.434444     13.147783
  H      -8.221091     -9.820636     15.199620
  H      -8.426974     -8.014886     16.916981
  H      -7.299469     -5.813427     16.546551
  H      -5.993221     -5.421608     14.481974
  H      -6.857938     -8.351570     11.171172
  H      -5.569576     -7.965030      9.109363
  N      -3.893626     -2.024730      5.085853
  H      -4.521394     -1.554163      5.745465
  H      -3.023878     -1.488395      5.024969
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.895646724456
  N      -2.674315     -3.714968      3.005898
  C      -2.383239     -4.931044      2.239048
  C      -3.060378     -6.130413      2.878431
  N      -4.434437     -5.755326      3.281774
  C      -5.357972     -5.624701      2.132639
  C      -6.473293     -4.676950      2.525717
  N      -5.875300     -3.558870      3.248347
  Mo     -4.189606     -3.685206      4.249065
  N      -3.903600     -4.967485      5.720040
  C      -4.257433     -6.376126      5.632388
  C      -4.999750     -6.624929      4.334500
  H      -4.900823     -6.670746      6.478459
  H      -3.347468     -7.000890      5.697266
  H      -6.055586     -6.345364      4.453863
  H      -4.959837     -7.686501      4.036042
  H      -6.985384     -4.323131      1.617893
  H      -7.237268     -5.185851      3.140885
  H      -4.794497     -5.197871      1.294073
  H      -5.739128     -6.612846      1.824745
  H      -1.298298     -5.118879      2.195982
  H      -2.719935     -4.804020      1.192414
  H      -2.519164     -6.425962      3.785308
  H      -3.071918     -6.992275      2.189612
  C      -0.648013     -2.634933      1.995990
  C      -2.102939     -2.468775      2.436789
  C      -3.003857     -1.909718      1.320900
  C      -2.703939     -0.440606      0.969202
  C      -3.782994      0.155012      0.103330
  C      -4.994914      0.573738      0.673447
  C      -6.025835      1.076000     -0.115557
  C      -5.883489      1.180820     -1.513533
  C      -6.977907      1.712915     -2.353694
  C      -6.698187      2.504471     -3.493967
  C      -7.730249      3.005671     -4.286198
  C      -9.064910      2.724829     -3.956139
  C      -9.358148      1.939294     -2.825753
  C      -8.325475      1.439790     -2.033412
  C      -4.666539      0.766960     -2.082025
  C      -3.637384      0.263499     -1.287012
  C      -7.527325     -1.914242      2.299670
  C      -6.776022     -2.410885      3.536570
  C      -7.743004     -2.768136      4.686131
  C      -7.012667     -3.123589      5.980975
  C      -7.656254     -4.105963      6.923139
  C      -8.259794     -5.279028      6.454630
  C      -8.728209     -6.247001      7.335724
  C      -8.609740     -6.085491      8.728016
  C      -9.074702     -7.122599      9.668277
  C      -9.020358     -8.482003      9.323668
  C      -9.404712     -9.464330     10.229483
  C      -9.855314     -9.108361     11.500299
  C      -9.926631     -7.761404     11.853008
  C      -9.543720     -6.780544     10.946450
  C      -8.007062     -4.908844      9.194685
  C      -7.544231     -3.940163      8.309438
  C      -1.615554     -5.067827      6.713268
  C      -3.061993     -4.607027      6.894964
  C      -3.707948     -5.059634      8.229039
  C      -3.311653     -6.434592      8.792754
  C      -4.078541     -6.748599     10.052514
  C      -3.704646     -6.188959     11.281916
  C      -4.435843     -6.438753     12.440319
  C      -5.569158     -7.265951     12.413947
  C      -6.352602     -7.535822     13.637967
  C      -6.966583     -8.782454     13.839470
  C      -7.714202     -9.036164     14.987049
  C      -7.863674     -8.048300     15.961266
  C      -7.258983     -6.803579     15.775294
  C      -6.512540     -6.550525     14.626315
  C      -5.935929     -7.832878     11.183798
  C      -5.207469     -7.571921     10.026616
  H      -0.037343     -3.080502      2.795176
  H      -0.224234     -1.648205      1.758878
  H      -0.560801     -3.257436      1.093082
  H      -2.108366     -1.725530      3.252165
  H      -4.051192     -1.980315      1.656974
  H      -2.924122     -2.531270      0.410711
  H      -1.729381     -0.357228      0.466707
  H      -2.630363      0.135354      1.909689
  H      -5.123234      0.523207      1.760536
  H      -6.947221      1.421528      0.358274
  H      -5.660096      2.750275     -3.746289
  H      -7.490428      3.626430     -5.161383
  H      -9.872449      3.116505     -4.575941
  H     -10.397392      1.706557     -2.565104
  H      -8.564433      0.806749     -1.166339
  H      -4.532871      0.821999     -3.165540
  H      -2.703982     -0.057336     -1.756650
  H      -8.315560     -2.613830      1.990993
  H      -6.843807     -1.751532      1.456286
  H      -8.013613     -0.955939      2.529936
  H      -6.118562     -1.595586      3.873071
  H      -8.393582     -3.593602      4.362359
  H      -8.408505     -1.906239      4.851860
  H      -6.722295     -2.212123      6.525688
  H      -6.059772     -3.628049      5.695395
  H      -8.377221     -5.441497      5.381371
  H      -9.212629     -7.136438      6.936352
  H      -8.637012     -8.775417      8.346849
  H      -9.338926    -10.514275      9.946451
  H     -10.144136     -9.876550     12.214442
  H     -10.275778     -7.473250     12.844058
  H      -9.616440     -5.732031     11.231319
  H      -7.867617     -4.764666     10.266207
  H      -7.059260     -3.045524      8.701135
  H      -1.192982     -4.641788      5.791705
  H      -1.003366     -4.728019      7.561332
  H      -1.526348     -6.162060      6.663526
  H      -3.059604     -3.510141      6.911969
  H      -3.444282     -4.305698      8.988936
  H      -4.802308     -4.998947      8.125673
  H      -2.234209     -6.443905      9.010242
  H      -3.486841     -7.231147      8.055971
  H      -2.814762     -5.559986     11.335842
  H      -4.106121     -6.012645     13.388618
  H      -6.844855     -9.566749     13.091939
  H      -8.176154    -10.015115     15.125941
  H      -8.446023     -8.247908     16.860984
  H      -7.374409     -6.021717     16.526751
  H      -6.063044     -5.567273     14.479720
  H      -6.821137     -8.462798     11.126035
  H      -5.528310     -8.015593      9.081627
  N      -3.844627     -1.988112      5.128724
  H      -4.451448     -1.536473      5.819887
  H      -2.975737     -1.449459      5.054074
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.896158060033
  N      -2.693545     -3.755005      2.974154
  C      -2.394092     -4.963593      2.199993
  C      -3.083390     -6.164902      2.826532
  N      -4.459614     -5.783963      3.227101
  C      -5.372370     -5.628568      2.068538
  C      -6.487499     -4.678299      2.461657
  N      -5.896082     -3.572044      3.214394
  Mo     -4.214250     -3.744584      4.208721
  N      -3.935730     -5.022207      5.688327
  C      -4.307571     -6.428546      5.582472
  C      -5.038063     -6.661174      4.270786
  H      -4.969196     -6.726132      6.413520
  H      -3.407845     -7.066851      5.651240
  H      -6.093294     -6.378273      4.385542
  H      -5.001379     -7.721917      3.966887
  H      -6.984884     -4.311975      1.549008
  H      -7.262133     -5.198366      3.056314
  H      -4.797080     -5.188820      1.243175
  H      -5.759155     -6.607053      1.737853
  H      -1.310075     -5.158690      2.170434
  H      -2.715057     -4.831176      1.148898
  H      -2.546036     -6.465186      3.735931
  H      -3.092555     -7.022722      2.132759
  C      -0.654578     -2.663536      2.007585
  C      -2.113862     -2.503602      2.437712
  C      -3.003634     -1.922400      1.324382
  C      -2.699579     -0.451461      0.998475
  C      -3.776955      0.156271      0.138356
  C      -4.994504      0.558970      0.708274
  C      -6.019565      1.082007     -0.075509
  C      -5.865220      1.224838     -1.466711
  C      -6.950254      1.789200     -2.298170
  C      -6.660149      2.638903     -3.382162
  C      -7.685191      3.178813     -4.159061
  C      -9.023276      2.878958     -3.869408
  C      -9.326235      2.033455     -2.796700
  C      -8.300509      1.495722     -2.019111
  C      -4.644450      0.823158     -2.036026
  C      -3.621676      0.296973     -1.246918
  C      -7.544623     -1.916038      2.292278
  C      -6.800138     -2.437416      3.520583
  C      -7.770342     -2.822987      4.660299
  C      -7.031118     -3.191106      5.942190
  C      -7.673579     -4.179921      6.878425
  C      -8.273163     -5.357851      6.408056
  C      -8.723071     -6.340786      7.287427
  C      -8.585433     -6.193068      8.678404
  C      -8.993172     -7.270680      9.611034
  C      -8.879008     -8.625361      9.236763
  C      -9.196474     -9.652256     10.136908
  C      -9.639851     -9.345841     11.431398
  C      -9.772234     -8.003740     11.812937
  C      -9.455997     -6.978210     10.911964
  C      -8.002100     -5.002593      9.148359
  C      -7.561183     -4.017352      8.265381
  C      -1.649477     -5.160666      6.695525
  C      -3.093466     -4.676806      6.865965
  C      -3.744742     -5.101986      8.205724
  C      -3.371741     -6.477703      8.794276
  C      -4.128372     -6.733452     10.074044
  C      -3.725800     -6.135547     11.278426
  C      -4.453461     -6.321785     12.452788
  C      -5.609332     -7.127179     12.470298
  C      -6.388991     -7.328761     13.712799
  C      -6.998881     -8.563503     13.989825
  C      -7.738204     -8.752699     15.158199
  C      -7.888321     -7.710136     16.075425
  C      -7.289890     -6.476634     15.812963
  C      -6.547264     -6.289007     14.645718
  C      -6.003258     -7.735648     11.265786
  C      -5.280886     -7.533342     10.090389
  H      -0.055369     -3.129558      2.800216
  H      -0.225292     -1.675557      1.797738
  H      -0.562799     -3.266411      1.094551
  H      -2.128952     -1.776448      3.264452
  H      -4.052730     -1.997899      1.653700
  H      -2.914227     -2.529257      0.407569
  H      -1.724341     -0.363859      0.497347
  H      -2.628379      0.109744      1.946664
  H      -5.133441      0.476295      1.789825
  H      -6.945343      1.415480      0.398400
  H      -5.619754      2.900326     -3.600933
  H      -7.438360      3.845845     -4.988712
  H      -9.825234      3.302323     -4.476141
  H     -10.368327      1.786852     -2.566852
  H      -8.546877      0.819873     -1.195316
  H      -4.501278      0.909714     -3.114786
  H      -2.683614     -0.010387     -1.716422
  H      -8.330325     -2.611547      1.960895
  H      -6.854202     -1.732793      1.457428
  H      -8.031880     -0.966101      2.544386
  H      -6.151704     -1.627692      3.884476
  H      -8.409453     -3.651784      4.320266
  H      -8.443724     -1.975119      4.844360
  H      -6.747512     -2.284927      6.497191
  H      -6.075240     -3.683343      5.643148
  H      -8.389807     -5.519765      5.333936
  H      -9.195448     -7.240010      6.886575
  H      -8.496114     -8.879297      8.241678
  H      -9.082530    -10.697816      9.830952
  H      -9.875185    -10.148852     12.141935
  H     -10.115320     -7.754233     12.822469
  H      -9.574398     -5.934757     11.220871
  H      -7.849103     -4.866916     10.218672
  H      -7.088067     -3.114341      8.660277
  H      -1.218064     -4.742007      5.774488
  H      -1.035805     -4.825992      7.546021
  H      -1.577833     -6.257012      6.647342
  H      -3.066304     -3.579587      6.876205
  H      -3.464207     -4.340875      8.952550
  H      -4.841259     -5.026392      8.101734
  H      -2.286759     -6.504436      8.995756
  H      -3.581701     -7.289425      8.081756
  H      -2.819442     -5.520759     11.298633
  H      -4.103119     -5.863006     13.380531
  H      -6.876993     -9.389475     13.288039
  H      -8.194693     -9.722499     15.357081
  H      -8.466376     -7.858664     16.990190
  H      -7.406120     -5.652817     16.519190
  H      -6.102869     -5.314511     14.440278
  H      -6.907176     -8.347959     11.240729
  H      -5.624540     -8.005215      9.164240
  N      -3.879598     -2.047808      5.118682
  H      -4.481595     -1.621946      5.830251
  H      -3.016767     -1.501821      5.047323
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.896798290024
  N      -2.629145     -3.747216      2.959753
  C      -2.313462     -4.954869      2.190708
  C      -2.992032     -6.163144      2.817232
  N      -4.371297     -5.795350      3.214690
  C      -5.282230     -5.642650      2.056123
  C      -6.408414     -4.706612      2.454275
  N      -5.829317     -3.601976      3.216183
  Mo     -4.140969     -3.754193      4.203089
  N      -3.857581     -5.034738      5.676885
  C      -4.221526     -6.441827      5.568577
  C      -4.946069     -6.677249      4.254100
  H      -4.883816     -6.742610      6.397297
  H      -3.318363     -7.075200      5.640303
  H      -6.003701     -6.401678      4.366236
  H      -4.901111     -7.736856      3.948450
  H      -6.906960     -4.336722      1.544337
  H      -7.179537     -5.238480      3.043313
  H      -4.710220     -5.191431      1.234581
  H      -5.658130     -6.623809      1.718748
  H      -1.226574     -5.137909      2.166505
  H      -2.631132     -4.828800      1.137962
  H      -2.453731     -6.457794      3.727264
  H      -2.991364     -7.021639      2.123493
  C      -0.612377     -2.616906      1.983086
  C      -2.072797     -2.486506      2.417590
  C      -2.981175     -1.923212      1.309313
  C      -2.698530     -0.449445      0.975325
  C      -3.801381      0.148987      0.141653
  C      -5.007654      0.540346      0.741510
  C      -6.057286      1.052684     -0.016409
  C      -5.937971      1.201011     -1.410200
  C      -7.048271      1.757665     -2.213568
  C      -6.793534      2.617814     -3.294187
  C      -7.842052      3.151241     -4.043636
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  C      -9.435965      1.975141     -2.663653
  C      -8.387359      1.446127     -1.910967
  C      -4.727001      0.814081     -2.008899
  C      -3.680965      0.294463     -1.246285
  C      -7.481856     -1.954977      2.282950
  C      -6.739464     -2.471260      3.516543
  C      -7.711327     -2.864360      4.651202
  C      -6.974769     -3.220736      5.940748
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  C      -8.583873     -6.179640      8.693794
  C      -9.057660     -7.212546      9.636830
  C      -9.005299     -8.575130      9.296810
  C      -9.410308     -9.553282     10.200071
  C      -9.878654     -9.189640     11.463822
  C      -9.944470     -7.839614     11.813072
  C      -9.541712     -6.863006     10.908941
  C      -7.988849     -4.993762      9.158069
  C      -7.522207     -4.027724      8.269216
  C      -1.577521     -5.168462      6.693865
  C      -3.022730     -4.688241      6.857936
  C      -3.683876     -5.114830      8.192667
  C      -3.324665     -6.493170      8.779931
  C      -4.098421     -6.749193     10.048394
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  C      -4.452352     -6.343799     12.422082
  C      -5.616883     -7.134476     12.419590
  C      -6.418449     -7.328279     13.647669
  C      -7.070763     -8.549718     13.901235
  C      -7.837241     -8.729571     15.051899
  C      -7.970725     -7.691056     15.975512
  C      -7.328171     -6.471179     15.737417
  C      -6.560237     -6.292713     14.587006
  C      -6.000408     -7.733130     11.208026
  C      -5.257879     -7.536945     10.045494
  H       0.000924     -3.065816      2.777513
  H      -0.204865     -1.620422      1.766415
  H      -0.511800     -3.224058      1.072388
  H      -2.098980     -1.757277      3.243480
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  H      -5.117553      0.458441      1.826901
  H      -6.973588      1.377838      0.480716
  H      -5.762983      2.894707     -3.529884
  H      -7.622547      3.827921     -4.869237
  H      -9.988251      3.249259     -4.318830
  H     -10.467868      1.712249     -2.417939
  H      -8.606720      0.760751     -1.091610
  H      -4.610694      0.904510     -3.090434
  H      -2.751592     -0.002857     -1.738933
  H      -8.262447     -2.654126      1.948053
  H      -6.788584     -1.769947      1.450339
  H      -7.975714     -1.005854      2.531472
  H      -6.096903     -1.658002      3.883699
  H      -8.338905     -3.701597      4.308842
  H      -8.397443     -2.022363      4.828396
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  H      -6.013710     -3.711855      5.651452
  H      -8.324095     -5.560056      5.341284
  H      -9.178116     -7.244392      6.904334
  H      -8.610192     -8.874135      8.324946
  H      -9.348904    -10.605396      9.919586
  H     -10.185805     -9.953822     12.174769
  H     -10.307144     -7.545690     12.797947
  H      -9.614700     -5.811532     11.189108
  H      -7.861585     -4.838559     10.231454
  H      -7.051643     -3.121117      8.660595
  H      -1.139881     -4.743867      5.778126
  H      -0.970701     -4.838329      7.550071
  H      -1.503828     -6.263934      6.639990
  H      -2.999125     -3.591091      6.868518
  H      -3.405463     -4.357708      8.943520
  H      -4.778284     -5.033423      8.082007
  H      -2.243903     -6.527654      8.992976
  H      -3.532050     -7.299987      8.061848
  H      -2.796348     -5.554668     11.294769
  H      -4.110733     -5.892417     13.355376
  H      -6.962905     -9.372617     13.193985
  H      -8.328476     -9.689176     15.231710
  H      -8.569806     -7.832135     16.876434
  H      -7.430936     -5.650699     16.448772
  H      -6.082165     -5.327757     14.399672
  H      -6.910932     -8.333459     11.167002
  H      -5.593100     -8.001060      9.113695
  N      -3.814865     -2.059574      5.125142
  H      -4.406471     -1.653997      5.859017
  H      -2.960866     -1.501856      5.044466
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.896990598688
  N      -2.666230     -3.691136      2.980722
  C      -2.349754     -4.900284      2.215791
  C      -3.034078     -6.106208      2.840196
  N      -4.409217     -5.732949      3.240243
  C      -5.321367     -5.565391      2.086717
  C      -6.443574     -4.632181      2.500870
  N      -5.858579     -3.540863      3.274679
  Mo     -4.162330     -3.693798      4.242731
  N      -3.885442     -4.993446      5.702184
  C      -4.260030     -6.396763      5.585759
  C      -4.988356     -6.618179      4.272284
  H      -4.923176     -6.695923      6.414541
  H      -3.361521     -7.036533      5.653677
  H      -6.043737     -6.336964      4.385997
  H      -4.950097     -7.675640      3.958438
  H      -6.944049     -4.246842      1.598831
  H      -7.214885     -5.167862      3.084964
  H      -4.750540     -5.106474      1.269740
  H      -5.699190     -6.541925      1.740142
  H      -1.263637     -5.084790      2.197232
  H      -2.661144     -4.773575      1.161592
  H      -2.497841     -6.407292      3.748706
  H      -3.039231     -6.962756      2.144703
  C      -0.641838     -2.565657      2.016659
  C      -2.108665     -2.432544      2.432156
  C      -3.003493     -1.885019      1.304727
  C      -2.705654     -0.420160      0.940821
  C      -3.790359      0.168957      0.076588
  C      -5.003030      0.584078      0.646693
  C      -6.038156      1.079372     -0.141883
  C      -5.897073      1.186804     -1.537495
  C      -6.994355      1.715224     -2.376895
  C      -6.726055      2.535308     -3.489531
  C      -7.760387      3.032193     -4.281953
  C      -9.084815      2.714823     -3.982995
  C      -9.366438      1.899626     -2.881048
  C      -8.332389      1.407598     -2.085372
  C      -4.678513      0.779050     -2.105628
  C      -3.647352      0.276699     -1.312426
  C      -7.500689     -1.876274      2.352158
  C      -6.761820     -2.403573      3.581430
  C      -7.732946     -2.796634      4.715719
  C      -6.999427     -3.153846      6.005968
  C      -7.646551     -4.134436      6.949014
  C      -8.261019     -5.306547      6.486508
  C      -8.733556     -6.270278      7.373041
  C      -8.602043     -6.109592      8.763539
  C      -9.063676     -7.147032      9.708806
  C      -9.027527     -8.507175      9.358839
  C      -9.410864     -9.490929     10.269296
  C      -9.840625     -9.135456     11.550375
  C      -9.891048     -7.787825     11.909219
  C      -9.510824     -6.805547     10.997642
  C      -7.989589     -4.933285      9.224152
  C      -7.528132     -3.966273      8.334490
  C      -1.605187     -5.149028      6.712071
  C      -3.047364     -4.666489      6.887712
  C      -3.707555     -5.118061      8.214780
  C      -3.347142     -6.507945      8.769657
  C      -4.112732     -6.797144     10.036413
  C      -3.721037     -6.233200     11.259144
  C      -4.452575     -6.456617     12.423130
  C      -5.604448     -7.261493     12.410265
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  C      -7.019269     -8.736932     13.863226
  C      -7.764211     -8.962447     15.019668
  C      -7.894424     -7.958125     15.982840
  C      -7.271902     -6.725987     15.776847
  C      -6.526642     -6.501502     14.619714
  C      -5.989814     -7.832916     11.186562
  C      -5.260613     -7.597891     10.023082
  H      -0.036973     -3.002256      2.825614
  H      -0.233983     -1.571216      1.790011
  H      -0.527792     -3.185754      1.114762
  H      -2.147621     -1.693608      3.250216
  H      -4.052543     -1.955432      1.636832
  H      -2.913925     -2.516042      0.403765
  H      -1.734786     -0.341992      0.429496
  H      -2.625520      0.163272      1.874939
  H      -5.130723      0.530758      1.732107
  H      -6.960888      1.420212      0.331103
  H      -5.696406      2.808139     -3.718512
  H      -7.529914      3.676663     -5.134229
  H      -9.893635      3.101550     -4.604737
  H     -10.396803      1.637815     -2.645467
  H      -8.561883      0.751171     -1.241851
  H      -4.545895      0.836061     -3.187946
  H      -2.712996     -0.040516     -1.782364
  H      -8.286578     -2.566346      2.014597
  H      -6.808125     -1.691812      1.520339
  H      -7.986474     -0.923836      2.604937
  H      -6.113161     -1.595771      3.951041
  H      -8.359132     -3.634159      4.373558
  H      -8.420157     -1.955158      4.891967
  H      -6.717422     -2.241240      6.553614
  H      -6.044234     -3.652183      5.720501
  H      -8.380787     -5.473787      5.413710
  H      -9.228375     -7.158182      6.978470
  H      -8.658642     -8.800871      8.374890
  H      -9.360629    -10.541329      9.981336
  H     -10.129062     -9.904662     12.267914
  H     -10.222215     -7.500019     12.908194
  H      -9.568962     -5.756401     11.287590
  H      -7.841761     -4.788225     10.294798
  H      -7.039025     -3.070372      8.722719
  H      -1.164822     -4.706320      5.806643
  H      -0.997918     -4.840654      7.576064
  H      -1.534802     -6.243412      6.634262
  H      -3.021824     -3.569551      6.916583
  H      -3.426563     -4.377328      8.981300
  H      -4.800722     -5.032415      8.108168
  H      -2.266966     -6.548304      8.976276
  H      -3.557287     -7.297311      8.033729
  H      -2.817653     -5.620625     11.303517
  H      -4.108007     -6.027532     13.365781
  H      -6.912772     -9.534325     13.125682
  H      -8.239938     -9.931604     15.174208
  H      -8.475565     -8.135525     16.889160
  H      -7.371412     -5.931834     16.519644
  H      -6.062955     -5.527413     14.458867
  H      -6.889027     -8.445872     11.138218
  H      -5.595127     -8.044553      9.083232
  N      -3.811989     -2.017289      5.177375
  H      -4.390396     -1.617403      5.922723
  H      -2.957962     -1.458728      5.086042
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.897248644744
  N      -2.639373     -3.684346      2.977450
  C      -2.312936     -4.891573      2.213862
  C      -3.001310     -6.099128      2.831598
  N      -4.377734     -5.724624      3.228463
  C      -5.284649     -5.543551      2.071780
  C      -6.409196     -4.614583      2.490048
  N      -5.829014     -3.532527      3.281270
  Mo     -4.131554     -3.696135      4.242960
  N      -3.863136     -5.001829      5.699654
  C      -4.244363     -6.403484      5.572252
  C      -4.964141     -6.615810      4.251960
  H      -4.915809     -6.704387      6.393858
  H      -3.349406     -7.047924      5.643418
  H      -6.020047     -6.334621      4.359828
  H      -4.924546     -7.671471      3.932363
  H      -6.903153     -4.219315      1.588998
  H      -7.185160     -5.156993      3.061807
  H      -4.708747     -5.074808      1.264002
  H      -5.660817     -6.515581      1.711203
  H      -1.226294     -5.074599      2.205747
  H      -2.613638     -4.764647      1.156677
  H      -2.468860     -6.402762      3.741722
  H      -3.004885     -6.953964      2.134025
  C      -0.623700     -2.544802      2.013994
  C      -2.091115     -2.422072      2.428179
  C      -2.991932     -1.887434      1.299829
  C      -2.697221     -0.427563      0.915072
  C      -3.795779      0.153269      0.062776
  C      -4.996282      0.580728      0.649374
  C      -6.041901      1.074320     -0.126073
  C      -5.925050      1.164896     -1.525047
  C      -7.032305      1.696609     -2.348862
  C      -6.774248      2.502928     -3.473538
  C      -7.819130      3.008392     -4.246462
  C      -9.144551      2.714864     -3.914006
  C      -9.415868      1.912773     -2.800266
  C      -8.370857      1.411105     -2.025098
  C      -4.720023      0.741515     -2.110593
  C      -3.677358      0.243045     -1.330011
  C      -7.463006     -1.854529      2.366887
  C      -6.732982     -2.396747      3.594678
  C      -7.709191     -2.799614      4.721670
  C      -6.980670     -3.164535      6.012889
  C      -7.637443     -4.147697      6.947003
  C      -8.260664     -5.311310      6.474219
  C      -8.747066     -6.275949      7.352667
  C      -8.620331     -6.125653      8.744734
  C      -9.093888     -7.167611      9.679903
  C      -9.065753     -8.525883      9.317782
  C      -9.461232     -9.515577     10.217755
  C      -9.894282     -9.167986     11.500612
  C      -9.935687     -7.822212     11.871930
  C      -9.544443     -6.833837     10.970368
  C      -7.999119     -4.957719      9.215837
  C      -7.524916     -3.989062      8.334316
  C      -1.587733     -5.181283      6.718358
  C      -3.027001     -4.687718      6.890134
  C      -3.694430     -5.135877      8.214122
  C      -3.349689     -6.530827      8.767658
  C      -4.113544     -6.807320     10.038370
  C      -3.713158     -6.239497     11.256984
  C      -4.445289     -6.447453     12.423670
  C      -5.606117     -7.241144     12.418116
  C      -6.392395     -7.462337     13.651183
  C      -7.033705     -8.689840     13.886923
  C      -7.787306     -8.894598     15.041657
  C      -7.918053     -7.875552     15.988478
  C      -7.284988     -6.650208     15.769126
  C      -6.530584     -6.446666     14.613905
  C      -5.999423     -7.817683     11.199010
  C      -5.269917     -7.597373     10.032508
  H      -0.017551     -2.976689      2.823224
  H      -0.221624     -1.548469      1.786320
  H      -0.505589     -3.165502      1.114134
  H      -2.138212     -1.681049      3.243310
  H      -4.038143     -1.954349      1.640356
  H      -2.907749     -2.529860      0.406669
  H      -1.735481     -0.356936      0.386012
  H      -2.600091      0.166862      1.840524
  H      -5.105771      0.539868      1.737286
  H      -6.953728      1.427448      0.359490
  H      -5.743521      2.758560     -3.727355
  H      -7.596800      3.642616     -5.108076
  H      -9.961809      3.110011     -4.519156
  H     -10.447552      1.670518     -2.537580
  H      -8.592873      0.767094     -1.170005
  H      -4.606099      0.786689     -3.195514
  H      -2.752862     -0.083822     -1.812723
  H      -8.249902     -2.537418      2.016670
  H      -6.764462     -1.663569      1.541004
  H      -7.946139     -0.902753      2.627055
  H      -6.085935     -1.593456      3.976891
  H      -8.329731     -3.637487      4.370401
  H      -8.400963     -1.962882      4.900923
  H      -6.700968     -2.255522      6.566971
  H      -6.024420     -3.660744      5.728171
  H      -8.376102     -5.471463      5.399647
  H      -9.249092     -7.156667      6.950527
  H      -8.692998     -8.813847      8.332763
  H      -9.416904    -10.564745      9.920317
  H     -10.191515     -9.941981     12.210483
  H     -10.267976     -7.540785     12.873011
  H      -9.596150     -5.786033     11.269897
  H      -7.853688     -4.821616     10.287942
  H      -7.030475     -3.099554      8.730554
  H      -1.139055     -4.736393      5.818565
  H      -0.982187     -4.883746      7.587027
  H      -1.526138     -6.275393      6.633221
  H      -2.990609     -3.591283      6.922278
  H      -3.406136     -4.399502      8.982072
  H      -4.787194     -5.038767      8.106311
  H      -2.268236     -6.584647      8.969099
  H      -3.574641     -7.318082      8.033641
  H      -2.803595     -5.634401     11.295711
  H      -4.095050     -6.013883     13.362510
  H      -6.929142     -9.497913     13.160939
  H      -8.271426     -9.858535     15.206665
  H      -8.507100     -8.036314     16.892767
  H      -7.384396     -5.844931     16.499379
  H      -6.059973     -5.477310     14.441673
  H      -6.906797     -8.420368     11.155544
  H      -5.611718     -8.046038      9.095619
  N      -3.780635     -2.031034      5.194543
  H      -4.355535     -1.643367      5.946682
  H      -2.927122     -1.471434      5.109577
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.897395211590
  N      -2.601832     -3.671348      2.960049
  C      -2.266523     -4.874730      2.195266
  C      -2.958332     -6.084121      2.806774
  N      -4.332433     -5.704868      3.209816
  C      -5.238585     -5.501703      2.054410
  C      -6.364061     -4.579510      2.485425
  N      -5.787660     -3.511056      3.298393
  Mo     -4.081019     -3.696569      4.239785
  N      -3.818457     -5.008782      5.693014
  C      -4.209806     -6.407890      5.548995
  C      -4.923100     -6.606390      4.222428
  H      -4.890062     -6.712417      6.362243
  H      -3.320051     -7.059392      5.620460
  H      -5.979316     -6.326454      4.327028
  H      -4.881170     -7.658853      3.893219
  H      -6.853951     -4.170633      1.588465
  H      -7.143451     -5.131653      3.043066
  H      -4.659207     -5.017610      1.258225
  H      -5.614604     -6.466134      1.674173
  H      -1.179686     -5.057149      2.196448
  H      -2.557341     -4.745997      1.135976
  H      -2.425471     -6.393023      3.714816
  H      -2.967437     -6.935954      2.105939
  C      -0.601625     -2.510672      1.992783
  C      -2.068221     -2.403406      2.409480
  C      -2.980649     -1.885049      1.284208
  C      -2.690949     -0.433052      0.870956
  C      -3.807775      0.136119      0.034514
  C      -4.991151      0.582372      0.641612
  C      -6.051046      1.071108     -0.117177
  C      -5.967256      1.135032     -1.519736
  C      -7.088395      1.666997     -2.324422
  C      -6.846242      2.452532     -3.465900
  C      -7.904752      2.963751     -4.216368
  C      -9.228331      2.697998     -3.842718
  C      -9.483743      1.915835     -2.712437
  C      -8.424822      1.407343     -1.960630
  C      -4.780613      0.689929     -2.126595
  C      -3.722539      0.198739     -1.362219
  C      -7.427653     -1.826357      2.412317
  C      -6.696386     -2.384204      3.631147
  C      -7.668404     -2.807092      4.753959
  C      -6.935175     -3.175938      6.041239
  C      -7.591927     -4.160935      6.973505
  C      -8.217922     -5.324769      6.499930
  C      -8.712420     -6.286165      7.378502
  C      -8.592511     -6.131449      8.771275
  C      -9.081451     -7.167366      9.705831
  C      -9.051257     -8.529483      9.352848
  C      -9.467451     -9.513274     10.250528
  C      -9.924889     -9.155551     11.520552
  C      -9.968253     -7.805640     11.882283
  C      -9.554331     -6.823407     10.984180
  C      -7.968372     -4.963014      9.243557
  C      -7.484874     -3.998699      8.361870
  C      -1.553255     -5.219363      6.730948
  C      -2.990061     -4.714492      6.892915
  C      -3.673478     -5.163027      8.208133
  C      -3.352621     -6.565719      8.758030
  C      -4.128979     -6.833253     10.022865
  C      -3.734898     -6.263417     11.242455
  C      -4.481690     -6.457747     12.401981
  C      -5.650651     -7.240837     12.388561
  C      -6.454967     -7.444234     13.612761
  C      -7.102464     -8.668251     13.858018
  C      -7.876224     -8.854485     15.002526
  C      -8.023042     -7.819763     15.928071
  C      -7.383943     -6.597910     15.698917
  C      -6.608166     -6.413230     14.554744
  C      -6.036728     -7.821214     11.169317
  C      -5.293154     -7.613186     10.009332
  H       0.007757     -2.938522      2.799715
  H      -0.207252     -1.511547      1.765413
  H      -0.480553     -3.129903      1.094189
  H      -2.124481     -1.661340      3.221740
  H      -4.021515     -1.947561      1.639520
  H      -2.906393     -2.542156      0.401951
  H      -1.742179     -0.373447      0.317843
  H      -2.570887      0.177025      1.782980
  H      -5.075690      0.561906      1.732146
  H      -6.948001      1.441768      0.383501
  H      -5.816248      2.687208     -3.751026
  H      -7.695110      3.582179     -5.091483
  H     -10.056221      3.099278     -4.429283
  H     -10.514406      1.696216     -2.416787
  H      -8.634486      0.781090     -1.090147
  H      -4.692432      0.715756     -3.214377
  H      -2.811680     -0.142723     -1.860742
  H      -8.214633     -2.503664      2.051450
  H      -6.729402     -1.623720      1.589030
  H      -7.909426     -0.877807      2.686345
  H      -6.054227     -1.582969      4.026173
  H      -8.278119     -3.649621      4.394584
  H      -8.369520     -1.980366      4.941644
  H      -6.658566     -2.267589      6.598454
  H      -5.978879     -3.664915      5.748903
  H      -8.328376     -5.489001      5.424885
  H      -9.218691     -7.166381      6.976472
  H      -8.660259     -8.825038      8.377728
  H      -9.422032    -10.565666      9.960388
  H     -10.241389     -9.924255     12.227334
  H     -10.321466     -7.516045     12.872235
  H      -9.609169     -5.772191     11.275127
  H      -7.828504     -4.823724     10.316778
  H      -6.991440     -3.107214      8.759025
  H      -1.090514     -4.769158      5.841212
  H      -0.954362     -4.937311      7.608563
  H      -1.501111     -6.312436      6.633545
  H      -2.941030     -3.618922      6.932718
  H      -3.381473     -4.434624      8.981773
  H      -4.764490     -5.052505      8.092527
  H      -2.272856     -6.635528      8.964911
  H      -3.587056     -7.346735      8.020624
  H      -2.820194     -5.665036     11.287424
  H      -4.137962     -6.020448     13.341118
  H      -6.986392     -9.487559     13.148192
  H      -8.365192     -9.815619     15.175253
  H      -8.629367     -7.965341     16.823339
  H      -7.496206     -5.780868     16.412269
  H      -6.132906     -5.446458     14.374271
  H      -6.950248     -8.415617     11.120021
  H      -5.630374     -8.062479      9.071143
  N      -3.718703     -2.047478      5.214717
  H      -4.285044     -1.676070      5.982226
  H      -2.861036     -1.492995      5.141219
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.897537787215
  N      -2.595851     -3.625416      2.965829
  C      -2.259527     -4.820563      2.190814
  C      -2.962999     -6.032951      2.784560
  N      -4.330692     -5.645184      3.198999
  C      -5.237124     -5.403702      2.050858
  C      -6.356467     -4.486047      2.508383
  N      -5.773865     -3.443580      3.350453
  Mo     -4.058296     -3.664959      4.263154
  N      -3.807253     -5.004692      5.696830
  C      -4.216657     -6.395995      5.524491
  C      -4.929404     -6.562158      4.192724
  H      -4.902832     -6.706871      6.329912
  H      -3.335628     -7.059642      5.585754
  H      -5.983514     -6.276732      4.299697
  H      -4.893993     -7.608341      3.842857
  H      -6.843252     -4.049967      1.621520
  H      -7.140723     -5.047893      3.049851
  H      -4.654253     -4.900308      1.268919
  H      -5.619133     -6.354622      1.643730
  H      -1.173711     -5.008141      2.198414
  H      -2.540603     -4.678515      1.130853
  H      -2.431566     -6.361381      3.686818
  H      -2.984753     -6.873944      2.071100
  C      -0.599536     -2.441844      2.018609
  C      -2.071495     -2.351398      2.421536
  C      -2.982049     -1.846825      1.288787
  C      -2.693487     -0.401993      0.853698
  C      -3.808982      0.150430      0.003667
  C      -4.993079      0.611355      0.598053
  C      -6.054137      1.076689     -0.174220
  C      -5.970113      1.103077     -1.577829
  C      -7.093910      1.606053     -2.398125
  C      -6.857513      2.360142     -3.561759
  C      -7.917826      2.840963     -4.329788
  C      -9.236908      2.574614     -3.952607
  C      -9.486576      1.823588     -2.800241
  C      -8.426200      1.346180     -2.030281
  C      -4.781055      0.647193     -2.171526
  C      -3.722277      0.178745     -1.393822
  C      -7.404643     -1.729147      2.507624
  C      -6.675201     -2.319604      3.711878
  C      -7.647885     -2.763037      4.825384
  C      -6.916143     -3.156425      6.105815
  C      -7.582806     -4.149484      7.022743
  C      -8.233257     -5.292322      6.532227
  C      -8.743744     -6.258664      7.396403
  C      -8.612552     -6.132532      8.790535
  C      -9.123211     -7.172089      9.709147
  C      -9.142585     -8.525554      9.326402
  C      -9.584719     -9.512363     10.207385
  C     -10.016758     -9.166684     11.490809
  C     -10.008609     -7.825622     11.882771
  C      -9.570331     -6.839989     11.000883
  C      -7.960149     -4.987606      9.279819
  C      -7.464613     -4.015801      8.412897
  C      -1.546137     -5.270940      6.730836
  C      -2.975656     -4.747432      6.902619
  C      -3.664126     -5.206335      8.211377
  C      -3.364058     -6.619861      8.743517
  C      -4.133560     -6.883046     10.013871
  C      -3.724297     -6.319077     11.231264
  C      -4.463129     -6.508571     12.396913
  C      -5.638635     -7.281675     12.392110
  C      -6.433073     -7.481736     13.623624
  C      -7.076278     -8.704924     13.877328
  C      -7.838373     -8.887976     15.030497
  C      -7.978538     -7.850595     15.955712
  C      -7.344115     -6.629423     15.717637
  C      -6.578883     -6.448165     14.565247
  C      -6.040465     -7.856000     11.175204
  C      -5.305189     -7.651852     10.008777
  H       0.006409     -2.863284      2.832102
  H      -0.213018     -1.439356      1.794727
  H      -0.462898     -3.060741      1.121499
  H      -2.145538     -1.610658      3.233626
  H      -4.023899     -1.906072      1.643017
  H      -2.904764     -2.516333      0.416889
  H      -1.743840     -0.351039      0.300699
  H      -2.575338      0.224656      1.754277
  H      -5.077694      0.620910      1.688679
  H      -6.952239      1.458154      0.315575
  H      -5.830877      2.593903     -3.851066
  H      -7.712937      3.435115     -5.222656
  H     -10.065977      2.951256     -4.553878
  H     -10.513480      1.603049     -2.502313
  H      -8.630675      0.742689     -1.143176
  H      -4.692970      0.643435     -3.259626
  H      -2.810594     -0.174517     -1.882574
  H      -8.199938     -2.390231      2.134388
  H      -6.706581     -1.516358      1.686410
  H      -7.875193     -0.781590      2.801916
  H      -6.027041     -1.531474      4.124066
  H      -8.256884     -3.598991      4.449927
  H      -8.349601     -1.941056      5.027290
  H      -6.633293     -2.258573      6.676078
  H      -5.963273     -3.643541      5.803466
  H      -8.352873     -5.435257      5.455459
  H      -9.272320     -7.119740      6.982909
  H      -8.771840     -8.812692      8.340140
  H      -9.579643    -10.557870      9.893673
  H     -10.353759     -9.937732     12.184336
  H     -10.342211     -7.545410     12.883228
  H      -9.586171     -5.794785     11.314875
  H      -7.812120     -4.871151     10.354640
  H      -6.953468     -3.140506      8.823218
  H      -1.074715     -4.807354      5.852448
  H      -0.944235     -5.018926      7.616114
  H      -1.510299     -6.362455      6.607760
  H      -2.909067     -3.653287      6.961364
  H      -3.359670     -4.493206      8.994297
  H      -4.753232     -5.077859      8.100272
  H      -2.283891     -6.711013      8.939707
  H      -3.619599     -7.389471      8.001267
  H      -2.803579     -5.729645     11.270128
  H      -4.107547     -6.076389     13.334180
  H      -6.964546     -9.526009     13.168102
  H      -8.323263     -9.848560     15.210583
  H      -8.576142     -7.993513     16.857817
  H      -7.451146     -5.810579     16.430830
  H      -6.105887     -5.482454     14.378439
  H      -6.959882     -8.442009     11.132959
  H      -5.654438     -8.095675      9.072296
  N      -3.664494     -2.045433      5.279443
  H      -4.218785     -1.689045      6.066059
  H      -2.799744     -1.500422      5.215824
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.897649867402
  N      -2.604508     -3.612756      2.970180
  C      -2.272672     -4.810832      2.196549
  C      -2.976517     -6.020965      2.794342
  N      -4.340382     -5.629284      3.217601
  C      -5.255119     -5.387884      2.076103
  C      -6.370503     -4.468993      2.539202
  N      -5.780645     -3.426464      3.374597
  Mo     -4.057763     -3.646829      4.278482
  N      -3.805941     -4.986347      5.710317
  C      -4.214082     -6.377874      5.540857
  C      -4.933782     -6.545649      4.214119
  H      -4.894651     -6.688250      6.351237
  H      -3.331759     -7.040742      5.598333
  H      -5.987759     -6.260784      4.325705
  H      -4.898457     -7.591300      3.863897
  H      -6.862369     -4.033833      1.655522
  H      -7.152103     -5.027146      3.087264
  H      -4.677280     -4.887368      1.289508
  H      -5.639914     -6.339503      1.673329
  H      -1.186716     -4.999331      2.201787
  H      -2.557043     -4.669920      1.137259
  H      -2.440954     -6.352116      3.692855
  H      -3.006726     -6.861764      2.080927
  C      -0.609550     -2.431193      2.017995
  C      -2.082565     -2.339732      2.418338
  C      -2.992264     -1.840949      1.281936
  C      -2.701040     -0.398709      0.839181
  C      -3.811296      0.149054     -0.020479
  C      -4.995866      0.619882      0.564778
  C      -6.053293      1.078852     -0.216015
  C      -5.964507      1.089779     -1.619507
  C      -7.084046      1.586407     -2.449247
  C      -6.841915      2.324663     -3.621351
  C      -7.897976      2.800177     -4.398132
  C      -9.218461      2.543986     -4.021689
  C      -9.473918      1.808531     -2.861160
  C      -8.417878      1.336764     -2.082181
  C      -4.774261      0.625071     -2.203952
  C      -3.719743      0.161858     -1.417803
  C      -7.410183     -1.706025      2.537894
  C      -6.676952     -2.298322      3.740799
  C      -7.647723     -2.736346      4.857924
  C      -6.915571     -3.131113      6.139841
  C      -7.582737     -4.122776      7.057824
  C      -8.247271     -5.255760      6.567307
  C      -8.759099     -6.221428      7.430537
  C      -8.613207     -6.105689      8.823663
  C      -9.122661     -7.146591      9.741231
  C      -9.167368     -8.494927      9.346873
  C      -9.603327     -9.483975     10.229031
  C     -10.002353     -9.146147     11.526221
  C      -9.968345     -7.810324     11.930186
  C      -9.538207     -6.821946     11.046208
  C      -7.943557     -4.972528      9.312673
  C      -7.448860     -3.999871      8.446933
  C      -1.543168     -5.249225      6.736800
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  C      -3.656917     -5.199110      8.222564
  C      -3.348390     -6.613460      8.744139
  C      -4.120481     -6.895866     10.008826
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  C      -5.633629     -7.327848     12.374879
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  C      -7.852062     -8.963866     14.978174
  C      -8.001838     -7.935031     15.910664
  C      -7.366387     -6.710140     15.690136
  C      -6.591511     -6.516590     14.547061
  C      -6.021273     -7.897878     11.152197
  C      -5.281763     -7.677736      9.991921
  H      -0.004151     -2.847683      2.835905
  H      -0.223655     -1.428938      1.789200
  H      -0.469547     -3.054931      1.123387
  H      -2.158382     -1.595571      3.228265
  H      -4.035019     -1.896373      1.635059
  H      -2.915586     -2.515517      0.413179
  H      -1.748103     -0.351290      0.291494
  H      -2.587625      0.233499      1.736575
  H      -5.083177      0.643658      1.654768
  H      -6.951656      1.468315      0.266618
  H      -5.814236      2.551077     -3.910101
  H      -7.688628      3.382414     -5.297275
  H     -10.044139      2.916502     -4.629861
  H     -10.501970      1.595744     -2.563727
  H      -8.626759      0.745180     -1.188540
  H      -4.682316      0.609436     -3.291486
  H      -2.807264     -0.198689     -1.899476
  H      -8.210341     -2.364304      2.171686
  H      -6.716153     -1.499436      1.711523
  H      -7.875499     -0.754629      2.831424
  H      -6.022731     -1.512454      4.148260
  H      -8.260392     -3.570623      4.485170
  H      -8.347207     -1.910085      5.058356
  H      -6.628048     -2.233337      6.708781
  H      -5.964430     -3.621441      5.835606
  H      -8.378987     -5.390473      5.491455
  H      -9.298374     -7.074675      7.017410
  H      -8.820892     -8.776867      8.350122
  H      -9.617525    -10.525721      9.906295
  H     -10.331978     -9.919857     12.221859
  H     -10.273891     -7.536612     12.942577
  H      -9.531661     -5.780950     11.370818
  H      -7.781821     -4.866047     10.385864
  H      -6.923032     -3.134644      8.856651
  H      -1.075046     -4.781500      5.859244
  H      -0.939633     -5.000259      7.621133
  H      -1.504607     -6.339775      6.609131
  H      -2.910506     -3.636641      6.978756
  H      -3.355803     -4.489251      9.009607
  H      -4.745942     -5.075142      8.114684
  H      -2.269427     -6.699695      8.943219
  H      -3.594883     -7.377957      7.993835
  H      -2.810792     -5.739306     11.280798
  H      -4.122213     -6.115373     13.334973
  H      -6.960653     -9.582866     13.118770
  H      -8.338273     -9.927284     15.144464
  H      -8.607632     -8.087384     16.804985
  H      -7.480859     -5.897865     16.409409
  H      -6.118256     -5.548120     14.372718
  H      -6.933418     -8.492699     11.100793
  H      -5.620779     -8.117304      9.050425
  N      -3.650583     -2.029498      5.286884
  H      -4.212873     -1.652471      6.053869
  H      -2.783532     -1.487629      5.218610
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.897763429824
  N      -2.613804     -3.586968      2.976524
  C      -2.294242     -4.784230      2.196041
  C      -3.005282     -5.992270      2.789826
  N      -4.361962     -5.591396      3.227200
  C      -5.284377     -5.334915      2.095125
  C      -6.389087     -4.411350      2.573354
  N      -5.784800     -3.378954      3.411013
  Mo     -4.054841     -3.617487      4.298637
  N      -3.808754     -4.969923      5.719381
  C      -4.225449     -6.357674      5.542981
  C      -4.954969     -6.511725      4.220468
  H      -4.901274     -6.669206      6.356872
  H      -3.346614     -7.026175      5.589809
  H      -6.006829     -6.221878      4.340255
  H      -4.927209     -7.554632      3.861527
  H      -6.884476     -3.966169      1.696321
  H      -7.170744     -4.966658      3.124146
  H      -4.709293     -4.834284      1.306784
  H      -5.678556     -6.281397      1.689294
  H      -1.209501     -4.979646      2.195650
  H      -2.582748     -4.635391      1.138907
  H      -2.466240     -6.337258      3.681167
  H      -3.050937     -6.826454      2.069474
  C      -0.619177     -2.407787      2.022492
  C      -2.092792     -2.314681      2.421177
  C      -3.001315     -1.819577      1.282231
  C      -2.709924     -0.379189      0.833711
  C      -3.812494      0.156854     -0.042864
  C      -5.001682      0.636505      0.525281
  C      -6.053964      1.080086     -0.271252
  C      -5.955495      1.065227     -1.674171
  C      -7.070084      1.543100     -2.521359
  C      -6.821137      2.250103     -3.711947
  C      -7.872150      2.707251     -4.506220
  C      -9.194519      2.464226     -4.128672
  C      -9.456886      1.760032     -2.949664
  C      -8.405852      1.306072     -2.153739
  C      -4.760265      0.592048     -2.241411
  C      -3.710883      0.144756     -1.439542
  C      -7.404062     -1.635132      2.602140
  C      -6.669394     -2.247472      3.795324
  C      -7.640355     -2.689810      4.909981
  C      -6.907848     -3.097353      6.188568
  C      -7.575531     -4.092363      7.102433
  C      -8.245679     -5.219885      6.606506
  C      -8.756313     -6.190363      7.464693
  C      -8.605457     -6.084034      8.858533
  C      -9.117088     -7.128640      9.771023
  C      -9.165867     -8.475869      9.371815
  C      -9.602310     -9.468311     10.249805
  C      -9.999642     -9.135211     11.547094
  C      -9.962927     -7.800428     11.955699
  C      -9.530720     -6.808839     11.076500
  C      -7.929892     -4.955904      9.353130
  C      -7.434306     -3.979921      8.492223
  C      -1.545863     -5.254677      6.737301
  C      -2.970973     -4.728112      6.924639
  C      -3.654859     -5.204975      8.229089
  C      -3.354015     -6.626450      8.735273
  C      -4.127593     -6.919792      9.996559
  C      -3.732801     -6.371582     11.225436
  C      -4.474668     -6.590411     12.383641
  C      -5.638942     -7.377158     12.358656
  C      -6.437685     -7.607252     13.581740
  C      -7.069301     -8.841048     13.808852
  C      -7.835792     -9.052611     14.953488
  C      -7.989842     -8.033826     15.897129
  C      -7.366585     -6.802062     15.685709
  C      -6.598254     -6.592025     14.541024
  C      -6.025333     -7.936626     11.130484
  C      -5.286801     -7.703695      9.972148
  H      -0.015243     -2.823762      2.841987
  H      -0.232112     -1.405936      1.793172
  H      -0.477343     -3.032010      1.128183
  H      -2.169319     -1.569835      3.230891
  H      -4.045056     -1.873452      1.633143
  H      -2.923778     -2.497058      0.415338
  H      -1.750767     -0.332203      0.296875
  H      -2.609146      0.259505      1.728079
  H      -5.096447      0.680299      1.613804
  H      -6.956076      1.476619      0.197968
  H      -5.791956      2.466600     -4.002210
  H      -7.657466      3.264962     -5.420180
  H     -10.016218      2.822677     -4.750357
  H     -10.486543      1.557513     -2.651002
  H      -8.619926      0.738129     -1.245441
  H      -4.660520      0.556565     -3.327767
  H      -2.794635     -0.223222     -1.908053
  H      -8.212111     -2.283364      2.234790
  H      -6.713089     -1.426538      1.773463
  H      -7.860298     -0.683342      2.907294
  H      -6.004780     -1.472849      4.207500
  H      -8.258773     -3.517120      4.531549
  H      -8.335236     -1.860837      5.116799
  H      -6.613460     -2.204311      6.761695
  H      -5.960202     -3.589866      5.877375
  H      -8.382528     -5.347085      5.530246
  H      -9.299802     -7.039368      7.047358
  H      -8.821682     -8.754645      8.374643
  H      -9.618468    -10.509664      9.923458
  H     -10.329188     -9.911906     12.239770
  H     -10.266466     -7.530613     12.968476
  H      -9.521140     -5.768794     11.405262
  H      -7.763230     -4.857146     10.426436
  H      -6.902869     -3.119808      8.905940
  H      -1.077473     -4.782793      5.861997
  H      -0.937263     -5.017820      7.621842
  H      -1.514698     -6.344488      6.600460
  H      -2.903227     -3.635199      6.997492
  H      -3.347664     -4.504432      9.022617
  H      -4.743633     -5.071938      8.125893
  H      -2.275336     -6.722139      8.933699
  H      -3.603638     -7.381632      7.976160
  H      -2.820310     -5.772878     11.279526
  H      -4.130868     -6.170807     13.330836
  H      -6.946941     -9.647339     13.083601
  H      -8.312302    -10.021226     15.112900
  H      -8.589679     -8.199314     16.793295
  H      -7.484507     -5.997459     16.413968
  H      -6.133486     -5.618996     14.373918
  H      -6.935416     -8.533585     11.074286
  H      -5.624467     -8.135227      9.026336
  N      -3.621036     -2.012034      5.311994
  H      -4.173762     -1.633539      6.087996
  H      -2.740766     -1.490700      5.254891
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.897924963399
  N      -2.623319     -3.542975      2.976633
  C      -2.334514     -4.733876      2.175189
  C      -3.059043     -5.938744      2.760359
  N      -4.397887     -5.518750      3.234532
  C      -5.338090     -5.222750      2.126045
  C      -6.417135     -4.288992      2.642478
  N      -5.780088     -3.282299      3.488434
  Mo     -4.034727     -3.574424      4.330365
  N      -3.793805     -4.953311      5.727565
  C      -4.233933     -6.331659      5.532575
  C      -4.987843     -6.450512      4.220270
  H      -4.900444     -6.648012      6.352344
  H      -3.365553     -7.014796      5.551726
  H      -6.033568     -6.150040      4.362877
  H      -4.979043     -7.486521      3.840423
  H      -6.920452     -3.819436      1.781773
  H      -7.198252     -4.841079      3.197367
  H      -4.769230     -4.718124      1.335506
  H      -5.756382     -6.154274      1.710198
  H      -1.253533     -4.946481      2.156989
  H      -2.635565     -4.564326      1.125060
  H      -2.509365     -6.314241      3.632747
  H      -3.139475     -6.756255      2.024465
  C      -0.632062     -2.365969      2.018550
  C      -2.103542     -2.269858      2.423035
  C      -3.014487     -1.772515      1.288004
  C      -2.723385     -0.334671      0.832687
  C      -3.816406      0.179051     -0.068576
  C      -5.010517      0.676222      0.473705
  C      -6.059106      1.086281     -0.346034
  C      -5.951988      1.017928     -1.747262
  C      -7.064727      1.452131     -2.620460
  C      -6.813162      2.100377     -3.844767
  C      -7.861552      2.512058     -4.667186
  C      -9.184216      2.282085     -4.284245
  C      -9.449438      1.636694     -3.071372
  C      -8.400958      1.227461     -2.248011
  C      -4.750435      0.529856     -2.288475
  C      -3.704838      0.116909     -1.463537
  C      -7.381909     -1.492798      2.757898
  C      -6.637675     -2.149228      3.920788
  C      -7.600475     -2.604911      5.035598
  C      -6.858760     -3.052718      6.292623
  C      -7.527570     -4.059937      7.191175
  C      -8.225006     -5.163202      6.679333
  C      -8.741598     -6.144229      7.522141
  C      -8.570841     -6.072840      8.916020
  C      -9.098190     -7.123563      9.812460
  C      -9.182835     -8.461729      9.388581
  C      -9.638629     -9.459022     10.249743
  C     -10.021882     -9.139994     11.554036
  C      -9.950554     -7.814096     11.987000
  C      -9.496681     -6.818082     11.125597
  C      -7.866237     -4.969670      9.426545
  C      -7.363437     -3.983954      8.581054
  C      -1.529296     -5.286965      6.728402
  C      -2.945712     -4.742706      6.932046
  C      -3.629105     -5.229291      8.233114
  C      -3.340829     -6.659644      8.721790
  C      -4.124200     -6.964468      9.974319
  C      -3.744428     -6.418900     11.209105
  C      -4.496879     -6.646238     12.358817
  C      -5.656005     -7.440537     12.319115
  C      -6.465333     -7.680441     13.533652
  C      -7.078622     -8.923744     13.757880
  C      -7.852952     -9.145448     14.895551
  C      -8.033689     -8.127131     15.833763
  C      -7.429980     -6.885463     15.624263
  C      -6.652850     -6.665485     14.487232
  C      -6.026900     -7.998054     11.085195
  C      -5.278580     -7.755200      9.935076
  H      -0.028633     -2.790047      2.832923
  H      -0.240824     -1.364474      1.795094
  H      -0.494845     -2.983622      1.120050
  H      -2.175912     -1.529630      3.236584
  H      -4.057334     -1.823909      1.641456
  H      -2.940676     -2.451001      0.421504
  H      -1.755995     -0.287377      0.310688
  H      -2.641803      0.313646      1.722023
  H      -5.112872      0.759105      1.559318
  H      -6.966199      1.494895      0.102721
  H      -5.783731      2.306051     -4.141447
  H      -7.644734      3.023214     -5.608670
  H     -10.003763      2.604832     -4.928123
  H     -10.479285      1.444227     -2.767978
  H      -8.616865      0.703188     -1.313303
  H      -4.643483      0.453015     -3.372293
  H      -2.784667     -0.266103     -1.912180
  H      -8.207208     -2.119804      2.391369
  H      -6.703484     -1.276570      1.921617
  H      -7.816407     -0.542669      3.094756
  H      -5.951896     -1.398975      4.342995
  H      -8.236191     -3.413040      4.645283
  H      -8.278935     -1.771828      5.269853
  H      -6.545081     -2.177220      6.881685
  H      -5.922738     -3.545065      5.955230
  H      -8.380629     -5.262249      5.602825
  H      -9.307769     -6.972244      7.093381
  H      -8.853182     -8.730309      8.383990
  H      -9.683147    -10.493501      9.903979
  H     -10.367587     -9.920455     12.232859
  H     -10.243117     -7.555599     13.005103
  H      -9.459990     -5.784604     11.473433
  H      -7.683835     -4.898342     10.499448
  H      -6.811197     -3.143017      9.007166
  H      -1.060818     -4.809852      5.855736
  H      -0.910358     -5.071714      7.611765
  H      -1.514847     -6.375340      6.576248
  H      -2.862494     -3.652052      7.021625
  H      -3.313496     -4.540623      9.033903
  H      -4.717293     -5.084029      8.136032
  H      -2.263683     -6.767085      8.924664
  H      -3.591357     -7.403412      7.951531
  H      -2.835787     -5.814889     11.274296
  H      -4.165927     -6.228269     13.311355
  H      -6.934936     -9.728907     13.036218
  H      -8.314367    -10.121390     15.053667
  H      -8.639675     -8.300409     16.724431
  H      -7.569585     -6.081226     16.348189
  H      -6.202275     -5.685757     14.320920
  H      -6.933411     -8.599926     11.018746
  H      -5.604753     -8.183475      8.983716
  N      -3.545197     -1.995953      5.362521
  H      -4.085906     -1.606950      6.143498
  H      -2.649768     -1.499996      5.307348
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898038997709
  N      -2.630199     -3.489400      2.975716
  C      -2.372596     -4.674350      2.153846
  C      -3.115610     -5.873799      2.728654
  N      -4.433773     -5.430676      3.241969
  C      -5.388795     -5.084521      2.159656
  C      -6.438303     -4.141544      2.719143
  N      -5.765859     -3.170489      3.580243
  Mo     -4.003082     -3.526818      4.366814
  N      -3.779248     -4.934706      5.736444
  C      -4.246928     -6.300483      5.517541
  C      -5.024937     -6.375771      4.215515
  H      -4.904599     -6.624195      6.341512
  H      -3.391306     -7.000420      5.504867
  H      -6.063906     -6.062904      4.382149
  H      -5.038132     -7.401839      3.810347
  H      -6.944992     -3.640383      1.878491
  H      -7.221778     -4.691852      3.273059
  H      -4.823351     -4.573011      1.370401
  H      -5.835257     -5.996008      1.727458
  H      -1.295417     -4.906781      2.121283
  H      -2.682860     -4.484224      1.110105
  H      -2.557263     -6.284074      3.580142
  H      -3.234246     -6.671430      1.975738
  C      -0.645844     -2.309265      2.014558
  C      -2.116614     -2.214272      2.422784
  C      -3.031543     -1.719566      1.290608
  C      -2.741944     -0.286032      0.821834
  C      -3.825230      0.196484     -0.107314
  C      -5.016854      0.731216      0.403968
  C      -6.061361      1.101754     -0.439649
  C      -5.951971      0.954800     -1.834754
  C      -7.060510      1.344378     -2.733977
  C      -6.801188      1.910539     -3.995307
  C      -7.845116      2.279459     -4.843208
  C      -9.171746      2.088381     -4.449274
  C      -9.444999      1.524473     -3.199785
  C      -8.400877      1.157684     -2.351209
  C      -4.751145      0.431660     -2.345323
  C      -3.710210      0.058274     -1.496745
  C      -7.338344     -1.326088      2.934646
  C      -6.591981     -2.037800      4.066632
  C      -7.554066     -2.510649      5.174761
  C      -6.807624     -3.006246      6.413060
  C      -7.483398     -4.026802      7.290627
  C      -8.209206     -5.102569      6.756909
  C      -8.736312     -6.096124      7.578844
  C      -8.547793     -6.066133      8.972576
  C      -9.092140     -7.127466      9.846485
  C      -9.218899     -8.451872      9.389009
  C      -9.692839     -9.459694     10.228513
  C     -10.053555     -9.165107     11.544254
  C      -9.941796     -7.852425     12.010246
  C      -9.468523     -6.846236     11.170980
  C      -7.812906     -4.991130      9.505302
  C      -7.300475     -3.992352      8.681310
  C      -1.517083     -5.330324      6.718125
  C      -2.921410     -4.763193      6.940053
  C      -3.606291     -5.258642      8.236746
  C      -3.332734     -6.696686      8.708347
  C      -4.125433     -7.009865      9.953137
  C      -3.763979     -6.458368     11.190745
  C      -4.524551     -6.694444     12.333562
  C      -5.673488     -7.503755     12.283515
  C      -6.489368     -7.755297     13.491826
  C      -7.076537     -9.010788     13.716194
  C      -7.853335     -9.244903     14.850260
  C      -8.062408     -8.226705     15.783826
  C      -7.486296     -6.972400     15.572907
  C      -6.706082     -6.740138     14.439820
  C      -6.026787     -8.066178     11.046732
  C      -5.270310     -7.814510      9.903393
  H      -0.042361     -2.737296      2.826911
  H      -0.253832     -1.307142      1.794386
  H      -0.509947     -2.923547      1.113411
  H      -2.189854     -1.477604      3.239095
  H      -4.072651     -1.766900      1.649031
  H      -2.962651     -2.401529      0.426688
  H      -1.765940     -0.239388      0.316051
  H      -2.681932      0.376298      1.702106
  H      -5.120403      0.875843      1.483066
  H      -6.966723      1.540367     -0.015199
  H      -5.768769      2.086984     -4.302730
  H      -7.622169      2.726785     -5.814017
  H      -9.987781      2.378051     -5.113113
  H     -10.477940      1.362541     -2.886654
  H      -8.623388      0.695711     -1.386934
  H      -4.641307      0.294934     -3.422890
  H      -2.791249     -0.354330     -1.921685
  H      -8.181243     -1.926551      2.563212
  H      -6.668488     -1.101070      2.093154
  H      -7.749974     -0.378378      3.307893
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  H      -8.205456     -3.296294      4.764271
  H      -8.218797     -1.673560      5.437365
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  H      -5.880097     -3.498566      6.050961
  H      -8.379375     -5.170316      5.679469
  H      -9.325032     -6.901260      7.133692
  H      -8.909551     -8.702745      8.373525
  H      -9.770898    -10.483472      9.856316
  H     -10.413673     -9.954137     12.205673
  H     -10.216940     -7.613116     13.037137
  H      -9.399365     -5.823096     11.545041
  H      -7.616009     -4.952427     10.578055
  H      -6.727912     -3.172513      9.124937
  H      -1.047292     -4.849230      5.848259
  H      -0.886704     -5.141534      7.598685
  H      -1.525533     -6.415796      6.549028
  H      -2.817418     -3.676444      7.048287
  H      -3.282329     -4.582674      9.044198
  H      -4.692669     -5.100830      8.145963
  H      -2.257671     -6.816892      8.914024
  H      -3.585345     -7.429175      7.928314
  H      -2.862956     -5.843413     11.263651
  H      -4.208649     -6.272295     13.289277
  H      -6.909333     -9.814942     12.997891
  H      -8.293831    -10.230046     15.009532
  H      -8.669871     -8.409621     16.672070
  H      -7.648788     -6.168436     16.293302
  H      -6.274727     -5.751919     14.272141
  H      -6.926662     -8.677911     10.973815
  H      -5.582147     -8.246202      8.948837
  N      -3.450986     -1.982530      5.421616
  H      -3.971786     -1.591887      6.216267
  H      -2.536032     -1.523800      5.375823
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898168097370
  N      -2.613251     -3.498667      2.977450
  C      -2.360616     -4.688274      2.159910
  C      -3.105190     -5.883330      2.740557
  N      -4.424651     -5.436896      3.248433
  C      -5.377522     -5.095349      2.162860
  C      -6.423810     -4.145799      2.716441
  N      -5.748071     -3.171779      3.571711
  Mo     -3.989303     -3.528718      4.365726
  N      -3.769291     -4.931767      5.740055
  C      -4.237297     -6.298320      5.527317
  C      -5.017972     -6.376226      4.226841
  H      -4.893657     -6.619902      6.353226
  H      -3.381543     -6.997952      5.514948
  H      -6.055704     -6.059252      4.394773
  H      -5.035897     -7.403943      3.826130
  H      -6.929222     -3.647991      1.873312
  H      -7.208199     -4.691506      3.273462
  H      -4.810445     -4.590382      1.370462
  H      -5.827600     -6.007416      1.736304
  H      -1.284504     -4.924356      2.126014
  H      -2.672776     -4.502054      1.116018
  H      -2.548555     -6.288645      3.595856
  H      -3.220701     -6.685328      1.991814
  C      -0.633263     -2.330476      1.993949
  C      -2.099355     -2.226995      2.415244
  C      -3.021878     -1.731441      1.289188
  C      -2.738794     -0.293988      0.825000
  C      -3.828726      0.189187     -0.095984
  C      -5.015931      0.724800      0.423937
  C      -6.067039      1.094820     -0.411863
  C      -5.968966      0.946231     -1.807582
  C      -7.085573      1.332488     -2.698095
  C      -6.837876      1.899198     -3.961155
  C      -7.890017      2.262973     -4.801241
  C      -9.213568      2.066194     -4.397804
  C      -9.475316      1.502912     -3.145896
  C      -8.422868      1.141272     -2.305194
  C      -4.772664      0.421838     -2.327090
  C      -3.724894      0.049411     -1.486281
  C      -7.313182     -1.323655      2.914697
  C      -6.571181     -2.033494      4.050577
  C      -7.535759     -2.495983      5.162756
  C      -6.791365     -2.995871      6.401320
  C      -7.472051     -4.013308      7.279369
  C      -8.205327     -5.083512      6.746849
  C      -8.737608     -6.073379      7.569865
  C      -8.545573     -6.046304      8.962773
  C      -9.090441     -7.106119      9.837198
  C      -9.228892     -8.426930      9.374986
  C      -9.702810     -9.434205     10.214683
  C     -10.049666     -9.142724     11.536273
  C      -9.924959     -7.833801     12.007471
  C      -9.454143     -6.827701     11.166981
  C      -7.803096     -4.977513      9.493868
  C      -7.287336     -3.980979      8.669403
  C      -1.507490     -5.322920      6.724669
  C      -2.911822     -4.753702      6.943184
  C      -3.598858     -5.246353      8.240128
  C      -3.319757     -6.682793      8.716403
  C      -4.119525     -7.000765      9.955301
  C      -3.775333     -6.441553     11.194582
  C      -4.543797     -6.682815     12.330929
  C      -5.682789     -7.506087     12.273147
  C      -6.508212     -7.761497     13.473806
  C      -7.083773     -9.022842     13.698843
  C      -7.874326     -9.260052     14.822450
  C      -8.109272     -8.239239     15.744750
  C      -7.543564     -6.979467     15.534076
  C      -6.749485     -6.744117     14.411693
  C      -6.018256     -8.076594     11.034932
  C      -5.254648     -7.819126      9.897722
  H      -0.024010     -2.757911      2.802413
  H      -0.239129     -1.330638      1.765553
  H      -0.509765     -2.949841      1.094551
  H      -2.162739     -1.485859      3.228374
  H      -4.060075     -1.782935      1.653836
  H      -2.957128     -2.409100      0.421723
  H      -1.765395     -0.242240      0.315015
  H      -2.676990      0.364123      1.708300
  H      -5.111191      0.868605      1.503944
  H      -6.968982      1.533539      0.019459
  H      -5.808262      2.080539     -4.276202
  H      -7.675778      2.710604     -5.773544
  H     -10.036218      2.351433     -5.055518
  H     -10.505745      1.337282     -2.824802
  H      -8.637184      0.680075     -1.338727
  H      -4.671430      0.283213     -3.405287
  H      -2.809834     -0.364491     -1.918042
  H      -8.156249     -1.924196      2.543564
  H      -6.641035     -1.102723      2.073791
  H      -7.724244     -0.374408      3.285013
  H      -5.862115     -1.316113      4.490332
  H      -8.193631     -3.277502      4.754959
  H      -8.193831     -1.653628      5.425029
  H      -6.459282     -2.141777      7.011985
  H      -5.863814     -3.492263      6.042030
  H      -8.377518     -5.148907      5.669723
  H      -9.331383     -6.873848      7.125266
  H      -8.929124     -8.675710      8.355219
  H      -9.790496    -10.455080      9.838643
  H     -10.408567     -9.931771     12.198116
  H     -10.187546     -7.597331     13.039585
  H      -9.375167     -5.807297     11.545057
  H      -7.602406     -4.941802     10.565716
  H      -6.708479     -3.166168      9.111983
  H      -1.038273     -4.847087      5.851253
  H      -0.876366     -5.128087      7.603908
  H      -1.517412     -6.409760      6.562476
  H      -2.807356     -3.666555      7.047625
  H      -3.280094     -4.565904      9.046210
  H      -4.686319     -5.094229      8.143988
  H      -2.244972     -6.794779      8.930473
  H      -3.561610     -7.418032      7.935176
  H      -2.882502     -5.815103     11.273474
  H      -4.241670     -6.253177     13.287793
  H      -6.897614     -9.828920     12.988816
  H      -8.306417    -10.249394     14.981702
  H      -8.727917     -8.424543     16.624387
  H      -7.725731     -6.173593     16.245940
  H      -6.327789     -5.751438     14.243357
  H      -6.911257     -8.697962     10.955135
  H      -5.552811     -8.257725      8.941749
  N      -3.441795     -1.976161      5.410833
  H      -3.963267     -1.582913      6.202569
  H      -2.526932     -1.517941      5.363277
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898259545309
  N      -2.599943     -3.507998      2.976311
  C      -2.353470     -4.704330      2.165110
  C      -3.100135     -5.893557      2.754259
  N      -4.421519     -5.442810      3.254191
  C      -5.370252     -5.104252      2.164963
  C      -6.411972     -4.146953      2.714361
  N      -5.731200     -3.173370      3.565963
  Mo     -3.974856     -3.530748      4.365088
  N      -3.764585     -4.930311      5.742383
  C      -4.234535     -6.296861      5.535630
  C      -5.019406     -6.374228      4.237332
  H      -4.888792     -6.617004      6.363593
  H      -3.378786     -6.996461      5.521469
  H      -6.054253     -6.048907      4.408309
  H      -5.046949     -7.403190      3.840633
  H      -6.915101     -3.649316      1.870659
  H      -7.197948     -4.688333      3.273112
  H      -4.800162     -4.605880      1.370678
  H      -5.826249     -6.015650      1.742924
  H      -1.278310     -4.945681      2.130536
  H      -2.667034     -4.523964      1.120627
  H      -2.546432     -6.290659      3.615113
  H      -3.209581     -6.702563      2.011848
  C      -0.623103     -2.358510      1.965442
  C      -2.083483     -2.241576      2.403488
  C      -3.014587     -1.741838      1.286057
  C      -2.732904     -0.301245      0.826830
  C      -3.827290      0.186289     -0.086411
  C      -4.999613      0.747354      0.439971
  C      -6.056263      1.119339     -0.387881
  C      -5.978490      0.947496     -1.781692
  C      -7.102756      1.330720     -2.663250
  C      -6.866585      1.877557     -3.936599
  C      -7.927107      2.232969     -4.769542
  C      -9.247877      2.047204     -4.349101
  C      -9.498125      1.505806     -3.085890
  C      -8.437172      1.153011     -2.252193
  C      -4.796326      0.398672     -2.308402
  C      -3.743032      0.024648     -1.475628
  C      -7.287300     -1.319593      2.897901
  C      -6.550840     -2.028842      4.036841
  C      -7.518447     -2.482188      5.152036
  C      -6.776582     -2.987851      6.391314
  C      -7.462785     -4.004137      7.266898
  C      -8.195542     -5.073968      6.731404
  C      -8.732171     -6.063144      7.552774
  C      -8.545590     -6.035770      8.946471
  C      -9.092052     -7.096163      9.818653
  C      -9.231087     -8.415727      9.352875
  C      -9.709184     -9.424200     10.188578
  C     -10.057285     -9.135052     11.510339
  C      -9.929700     -7.827880     11.985954
  C      -9.457286     -6.820242     11.148465
  C      -7.804377     -4.966783      9.480277
  C      -7.284446     -3.970766      8.657783
  C      -1.503993     -5.323507      6.728900
  C      -2.905967     -4.746623      6.944275
  C      -3.597341     -5.231087      8.242442
  C      -3.313921     -6.664068      8.727947
  C      -4.119550     -6.982288      9.962948
  C      -3.798163     -6.403212     11.199637
  C      -4.570354     -6.651081     12.332121
  C      -5.689638     -7.501426     12.273834
  C      -6.517608     -7.764906     13.470595
  C      -7.063779     -9.037605     13.703995
  C      -7.861207     -9.282225     14.821067
  C      -8.132252     -8.257764     15.729287
  C      -7.594054     -6.987224     15.511608
  C      -6.793400     -6.744450     14.395527
  C      -6.003434     -8.089622     11.038016
  C      -5.236745     -7.825552      9.904244
  H      -0.006656     -2.786589      2.768010
  H      -0.224530     -1.363477      1.726359
  H      -0.517905     -2.984712      1.068605
  H      -2.133567     -1.494999      3.212558
  H      -4.049680     -1.793227      1.659841
  H      -2.958345     -2.414186      0.414275
  H      -1.761498     -0.248432      0.313202
  H      -2.667452      0.352116      1.713051
  H      -5.079086      0.907208      1.518990
  H      -6.946400      1.577312      0.048296
  H      -5.839554      2.050756     -4.265838
  H      -7.721141      2.664993     -5.750163
  H     -10.077503      2.324473     -5.001390
  H     -10.526139      1.349881     -2.750693
  H      -8.644212      0.709138     -1.276354
  H      -4.710554      0.241620     -3.385250
  H      -2.839717     -0.408950     -1.912751
  H      -8.128817     -1.919918      2.523432
  H      -6.612055     -1.099840      2.059507
  H      -7.699501     -0.370582      3.268198
  H      -5.841805     -1.312965      4.478737
  H      -8.182967     -3.258625      4.744296
  H      -8.169937     -1.634756      5.415950
  H      -6.446025     -2.135782      7.006074
  H      -5.848301     -3.487991      6.038527
  H      -8.362478     -5.139330      5.653222
  H      -9.324951     -6.862666      7.104527
  H      -8.928720     -8.663258      8.333656
  H      -9.797644    -10.444162      9.809586
  H     -10.418193     -9.925582     12.169357
  H     -10.190421     -7.593749     13.019277
  H      -9.378184     -5.800740     11.529317
  H      -7.606635     -4.930716     10.552850
  H      -6.706292     -3.156574      9.102723
  H      -1.035268     -4.858193      5.849636
  H      -0.870457     -5.121155      7.604428
  H      -1.520237     -6.411719      6.577850
  H      -2.796197     -3.659643      7.042479
  H      -3.283966     -4.544087      9.044918
  H      -4.685187     -5.084936      8.138911
  H      -2.239337     -6.766254      8.949810
  H      -3.545255     -7.404463      7.948226
  H      -2.920383     -5.755816     11.279537
  H      -4.285150     -6.205030     13.286895
  H      -6.849950     -9.846715     13.004942
  H      -8.271384    -10.279842     14.986112
  H      -8.756399     -8.448996     16.603748
  H      -7.803077     -6.178756     16.213312
  H      -6.394353     -5.743484     14.221438
  H      -6.883188     -8.729729     10.956285
  H      -5.517122     -8.280683      8.950248
  N      -3.433026     -1.969292      5.398779
  H      -3.965748     -1.555253      6.164804
  H      -2.524840     -1.499818      5.333997
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898334683204
  N      -2.585191     -3.487745      2.976197
  C      -2.357279     -4.683424      2.158636
  C      -3.112167     -5.867425      2.748162
  N      -4.424760     -5.405368      3.260236
  C      -5.377586     -5.045778      2.182279
  C      -6.402000     -4.079580      2.750335
  N      -5.701354     -3.123722      3.606351
  Mo     -3.941656     -3.507006      4.382678
  N      -3.742888     -4.922299      5.746161
  C      -4.228213     -6.282324      5.531306
  C      -5.026002     -6.337639      4.240100
  H      -4.877760     -6.604290      6.362127
  H      -3.379387     -6.989540      5.502105
  H      -6.053957     -5.999623      4.423846
  H      -5.071724     -7.362448      3.834120
  H      -6.905684     -3.565991      1.916496
  H      -7.190119     -4.616348      3.309984
  H      -4.807869     -4.547799      1.388044
  H      -5.849540     -5.947145      1.756844
  H      -1.285263     -4.936126      2.114663
  H      -2.676419     -4.494989      1.117489
  H      -2.557055     -6.274096      3.603047
  H      -3.233972     -6.672149      2.003271
  C      -0.613039     -2.344836      1.946918
  C      -2.069430     -2.223308      2.397535
  C      -3.010422     -1.726547      1.286804
  C      -2.736692     -0.286466      0.820448
  C      -3.835996      0.186273     -0.094728
  C      -4.999489      0.770222      0.426190
  C      -6.063189      1.121906     -0.401835
  C      -6.001344      0.906191     -1.790134
  C      -7.134467      1.262699     -2.671379
  C      -6.912386      1.768963     -3.964101
  C      -7.981946      2.094679     -4.797506
  C      -9.297907      1.918998     -4.358369
  C      -9.534050      1.418909     -3.075484
  C      -8.464037      1.096180     -2.241276
  C      -4.826819      0.336943     -2.312253
  C      -3.766766     -0.016955     -1.479465
  C      -7.236035     -1.241313      2.968268
  C      -6.502861     -1.972478      4.093494
  C      -7.468150     -2.424457      5.211220
  C      -6.726934     -2.954770      6.439621
  C      -7.422464     -3.973702      7.304960
  C      -8.175475     -5.023626      6.760250
  C      -8.722368     -6.015463      7.571734
  C      -8.525412     -6.011884      8.963631
  C      -9.082010     -7.075922      9.824939
  C      -9.252935     -8.383609      9.338023
  C      -9.741603     -9.396470     10.162637
  C     -10.066909     -9.123789     11.494678
  C      -9.906027     -7.828907     11.991789
  C      -9.424574     -6.816533     11.164923
  C      -7.762981     -4.963626      9.505988
  C      -7.234110     -3.963698      8.693981
  C      -1.485406     -5.349923      6.726691
  C      -2.879463     -4.756130      6.948257
  C      -3.577490     -5.239916      8.243381
  C      -3.300790     -6.674723      8.726218
  C      -4.119445     -6.998855      9.951033
  C      -3.829174     -6.404869     11.188001
  C      -4.614437     -6.659271     12.309586
  C      -5.715845     -7.531147     12.240380
  C      -6.558899     -7.798681     13.424846
  C      -7.086890     -9.079181     13.661187
  C      -7.902390     -9.327276     14.763852
  C      -8.209568     -8.298549     15.654942
  C      -7.688699     -7.020448     15.434782
  C      -6.870577     -6.774226     14.332746
  C      -5.998139     -8.134613     11.004911
  C      -5.218721     -7.863926      9.881594
  H       0.010398     -2.771516      2.745279
  H      -0.214375     -1.351921      1.700006
  H      -0.518721     -2.975572      1.051642
  H      -2.112002     -1.474027      3.204839
  H      -4.042554     -1.777718      1.669598
  H      -2.960517     -2.400557      0.415552
  H      -1.765959     -0.231050      0.305581
  H      -2.674572      0.372027      1.703075
  H      -5.066856      0.962634      1.500833
  H      -6.946452      1.597394      0.029388
  H      -5.889372      1.934258     -4.309041
  H      -7.786524      2.495460     -5.793503
  H     -10.134895      2.171901     -5.011025
  H     -10.558149      1.271566     -2.725158
  H      -8.660916      0.684408     -1.249296
  H      -4.752895      0.146647     -3.384585
  H      -2.870318     -0.468340     -1.912611
  H      -8.086600     -1.826739      2.591427
  H      -6.563102     -1.019636      2.128858
  H      -7.634108     -0.292284      3.352509
  H      -5.782403     -1.270598      4.539632
  H      -8.147053     -3.186183      4.799428
  H      -8.104821     -1.571227      5.489567
  H      -6.385116     -2.114790      7.064589
  H      -5.805807     -3.460511      6.080028
  H      -8.350935     -5.069944      5.682974
  H      -9.331645     -6.797468      7.116656
  H      -8.967097     -8.619514      8.310830
  H      -9.855029    -10.407282      9.767045
  H     -10.435086     -9.918471     12.145268
  H     -10.147041     -7.608091     13.033602
  H      -9.319938     -5.806266     11.562889
  H      -7.555950     -4.946743     10.576756
  H      -6.639979     -3.165964      9.145786
  H      -1.013440     -4.887028      5.847997
  H      -0.847186     -5.158314      7.601234
  H      -1.516266     -6.437221      6.571496
  H      -2.755343     -3.671385      7.052655
  H      -3.265207     -4.555595      9.048337
  H      -4.663959     -5.090620      8.135198
  H      -2.228864     -6.777544      8.958827
  H      -3.523927     -7.411357      7.940741
  H      -2.966428     -5.739402     11.276632
  H      -4.354048     -6.199408     13.264389
  H      -6.845033     -9.891438     12.975175
  H      -8.298997    -10.330716     14.931039
  H      -8.848035     -8.492431     16.517906
  H      -7.925546     -6.208886     16.123388
  H      -6.485629     -5.767691     14.155965
  H      -6.864719     -8.790831     10.913855
  H      -5.475495     -8.330522      8.926905
  N      -3.371808     -1.959225      5.419950
  H      -3.887584     -1.551508      6.204817
  H      -2.453148     -1.510034      5.358330
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898405118418
  N      -2.574665     -3.493087      2.970443
  C      -2.344097     -4.687372      2.152173
  C      -3.097040     -5.873083      2.740894
  N      -4.410427     -5.414063      3.252061
  C      -5.362763     -5.053368      2.174498
  C      -6.388572     -4.088548      2.743306
  N      -5.690176     -3.134624      3.603312
  Mo     -3.929973     -3.515354      4.378171
  N      -3.732158     -4.932716      5.740122
  C      -4.215723     -6.292912      5.522469
  C      -5.011626     -6.347238      4.230262
  H      -4.866033     -6.616685      6.351973
  H      -3.365860     -6.999012      5.493700
  H      -6.039255     -6.008220      4.413678
  H      -5.057624     -7.371610      3.823252
  H      -6.890820     -3.572706      1.909925
  H      -7.178018     -4.626379      3.300149
  H      -4.792651     -4.553121      1.382134
  H      -5.833800     -5.954380      1.747217
  H      -1.271521     -4.938418      2.108471
  H      -2.662414     -4.498247      1.110843
  H      -2.541551     -6.277549      3.596452
  H      -3.216399     -6.678759      1.996647
  C      -0.604313     -2.346399      1.939944
  C      -2.060187     -2.227815      2.392939
  C      -3.004133     -1.730426      1.284852
  C      -2.731931     -0.290517      0.819033
  C      -3.836416      0.186109     -0.087846
  C      -4.990865      0.780450      0.440998
  C      -6.059740      1.135935     -0.378700
  C      -6.012276      0.913444     -1.766140
  C      -7.151422      1.273116     -2.638413
  C      -6.938883      1.772471     -3.935365
  C      -8.014501      2.100109     -4.760133
  C      -9.326825      1.933078     -4.307915
  C      -9.553351      1.439987     -3.020684
  C      -8.477305      1.115463     -2.195007
  C      -4.846411      0.334325     -2.296598
  C      -3.781225     -0.023372     -1.472140
  C      -7.226318     -1.252787      2.963527
  C      -6.493716     -1.983983      4.089230
  C      -7.459207     -2.439024      5.205161
  C      -6.719584     -2.968098      6.435389
  C      -7.417762     -3.987988      7.297960
  C      -8.163240     -5.041364      6.748769
  C      -8.710893     -6.035495      7.556694
  C      -8.523318     -6.030366      8.950061
  C      -9.081869     -7.097689      9.806746
  C      -9.240392     -8.406894      9.318459
  C      -9.732906     -9.422853     10.137447
  C     -10.075369     -9.151658     11.464707
  C      -9.927128     -7.855326     11.962963
  C      -9.440132     -6.840234     11.142322
  C      -7.769571     -4.977620      9.497538
  C      -7.238838     -3.976037      8.688512
  C      -1.477541     -5.366655      6.725391
  C      -2.870069     -4.768034      6.943214
  C      -3.572906     -5.245584      8.237947
  C      -3.305119     -6.680450      8.725250
  C      -4.125782     -6.993943      9.951456
  C      -3.839840     -6.385964     11.182575
  C      -4.627636     -6.629101     12.304667
  C      -5.727397     -7.503248     12.242100
  C      -6.573519     -7.757482     13.427166
  C      -7.099845     -9.036079     13.678296
  C      -7.915516     -9.271090     14.783755
  C      -8.225456     -8.230826     15.662071
  C      -7.706990     -6.954561     15.426396
  C      -6.887926     -6.721526     14.322115
  C      -6.004801     -8.121468     11.013052
  C      -5.222812     -7.861977      9.888890
  H       0.021899     -2.771855      2.736892
  H      -0.207773     -1.353000      1.692278
  H      -0.510563     -2.977112      1.044405
  H      -2.102303     -1.480057      3.201715
  H      -4.035385     -1.782089      1.670250
  H      -2.956059     -2.404306      0.413494
  H      -1.764417     -0.235422      0.297871
  H      -2.663176      0.366681      1.701958
  H      -5.046839      0.978433      1.514921
  H      -6.935737      1.619469      0.057933
  H      -5.918359      1.930232     -4.290609
  H      -7.826346      2.495501     -5.759726
  H     -10.168684      2.186865     -4.953903
  H     -10.574582      1.299267     -2.660452
  H      -8.666711      0.709140     -1.199572
  H      -4.783978      0.139165     -3.368661
  H      -2.891686     -0.482339     -1.911432
  H      -8.076350     -1.837048      2.583660
  H      -6.551575     -1.028952      2.125763
  H      -7.624937     -0.303698      3.347639
  H      -5.774607     -1.280854      4.535923
  H      -8.136739     -3.201349      4.792079
  H      -8.097612     -1.586406      5.483361
  H      -6.380651     -2.128031      7.062024
  H      -5.796482     -3.473520      6.078277
  H      -8.331428     -5.089128      5.670304
  H      -9.314466     -6.820310      7.097892
  H      -8.941431     -8.641384      8.295098
  H      -9.836810    -10.434504      9.740847
  H     -10.448025     -9.948256     12.110502
  H     -10.182299     -7.635211     13.000917
  H      -9.344713     -5.829332     11.541430
  H      -7.570632     -4.958413     10.570020
  H      -6.651414     -3.175057      9.144076
  H      -1.001678     -4.906122      5.847544
  H      -0.841190     -5.175709      7.601341
  H      -1.510860     -6.453937      6.571431
  H      -2.742010     -3.683527      7.045333
  H      -3.259214     -4.560942      9.041981
  H      -4.658125     -5.091297      8.126859
  H      -2.233753     -6.788924      8.958260
  H      -3.533097     -7.418290      7.942293
  H      -2.978600     -5.717981     11.266500
  H      -4.370557     -6.157773     13.254806
  H      -6.854627     -9.857154     13.003278
  H      -8.309495    -10.273204     14.963630
  H      -8.864555     -8.414423     16.526960
  H      -7.946532     -6.134230     16.104376
  H      -6.504804     -5.716551     14.133339
  H      -6.869424     -8.780703     10.927023
  H      -5.476721     -8.338901      8.938663
  N      -3.360914     -1.967126      5.416443
  H      -3.876082     -1.559893      6.204099
  H      -2.440203     -1.521802      5.359505
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898487342300
  N      -2.532973     -3.494284      2.954413
  C      -2.309703     -4.686243      2.131884
  C      -3.065197     -5.869973      2.721161
  N      -4.372967     -5.406589      3.240808
  C      -5.328093     -5.030223      2.171298
  C      -6.344208     -4.060299      2.749635
  N      -5.637736     -3.119203      3.617368
  Mo     -3.875346     -3.517718      4.374927
  N      -3.687844     -4.941163      5.732311
  C      -4.176845     -6.298197      5.505895
  C      -4.976101     -6.340579      4.215961
  H      -4.826800     -6.625137      6.334611
  H      -3.329649     -7.007531      5.471078
  H      -5.999825     -5.992463      4.405678
  H      -5.031923     -7.362202      3.803746
  H      -6.842286     -3.533618      1.920480
  H      -7.139067     -4.594015      3.302917
  H      -4.757002     -4.528444      1.380765
  H      -5.808733     -5.924157      1.740058
  H      -1.238254     -4.942184      2.083051
  H      -2.630447     -4.491945      1.092121
  H      -2.506233     -6.276594      3.573784
  H      -3.192213     -6.674966      1.977505
  C      -0.573842     -2.342822      1.905865
  C      -2.024758     -2.228158      2.374094
  C      -2.983006     -1.732668      1.276752
  C      -2.721631     -0.293992      0.804644
  C      -3.843636      0.178022     -0.083092
  C      -4.971387      0.807950      0.460818
  C      -6.058924      1.156501     -0.337460
  C      -6.057861      0.889240     -1.717265
  C      -7.218684      1.237827     -2.565646
  C      -7.041132      1.689654     -3.885338
  C      -8.138209      2.004891     -4.686405
  C      -9.437002      1.872968     -4.186723
  C      -9.628538      1.427616     -2.876401
  C      -8.530985      1.115134     -2.074575
  C      -4.917836      0.275129     -2.264238
  C      -3.833789     -0.074686     -1.461309
  C      -7.164831     -1.222326      2.995460
  C      -6.433667     -1.967486      4.113733
  C      -7.397761     -2.427623      5.228077
  C      -6.659560     -2.968906      6.454794
  C      -7.365568     -3.991930      7.308148
  C      -8.106164     -5.043398      6.747864
  C      -8.662139     -6.040109      7.546388
  C      -8.489292     -6.039391      8.942131
  C      -9.063666     -7.107848      9.787188
  C      -9.217949     -8.415267      9.292242
  C      -9.732067     -9.431610     10.097102
  C     -10.102040     -9.162493     11.416041
  C      -9.957807     -7.868132     11.920509
  C      -9.446268     -6.853170     11.115045
  C      -7.740653     -4.988466      9.501586
  C      -7.199892     -3.985177      8.701027
  C      -1.446805     -5.406820      6.734287
  C      -2.832021     -4.787905      6.940274
  C      -3.553766     -5.251961      8.229353
  C      -3.311872     -6.690097      8.721046
  C      -4.152040     -6.991501      9.937309
  C      -3.904131     -6.347756     11.158662
  C      -4.709892     -6.579073     12.270095
  C      -5.789275     -7.477884     12.207749
  C      -6.652447     -7.718093     13.383695
  C      -7.140210     -9.003233     13.672123
  C      -7.964976     -9.223993     14.774234
  C      -8.324997     -8.162419     15.609460
  C      -7.847519     -6.879405     15.334300
  C      -7.017115     -6.660670     14.234947
  C      -6.027357     -8.133872     10.989860
  C      -5.228329     -7.884585      9.874861
  H       0.062781     -2.766318      2.695768
  H      -0.182125     -1.348650      1.653441
  H      -0.487957     -2.974022      1.009506
  H      -2.060293     -1.482687      3.185578
  H      -4.009000     -1.786161      1.675374
  H      -2.943897     -2.409053      0.406722
  H      -1.763401     -0.237548      0.266334
  H      -2.639449      0.365756      1.684336
  H      -4.991667      1.039408      1.528741
  H      -6.913699      1.667744      0.108709
  H      -6.030458      1.818627     -4.278136
  H      -7.976834      2.363327     -5.704738
  H     -10.296024      2.116321     -4.813876
  H     -10.639289      1.314686     -2.479316
  H      -8.693210      0.746325     -1.059924
  H      -4.892034      0.046535     -3.331102
  H      -2.965016     -0.561110     -1.912256
  H      -8.020758     -1.794755      2.610740
  H      -6.489085     -0.994619      2.158599
  H      -7.554268     -0.272103      3.387321
  H      -5.709242     -1.270569      4.562040
  H      -8.081692     -3.181752      4.810874
  H      -8.030152     -1.572258      5.514960
  H      -6.319573     -2.135075      7.089457
  H      -5.736527     -3.474327      6.095007
  H      -8.263854     -5.087884      5.667442
  H      -9.262926     -6.822901      7.079124
  H      -8.899062     -8.647569      8.275166
  H      -9.833426    -10.441373      9.695417
  H     -10.494701     -9.958559     12.049972
  H     -10.234362     -7.649188     12.951996
  H      -9.351625     -5.844673     11.520089
  H      -7.554839     -4.970964     10.576926
  H      -6.617000     -3.185483      9.165617
  H      -0.957139     -4.954287      5.859706
  H      -0.815311     -5.222495      7.615049
  H      -1.492993     -6.493647      6.581921
  H      -2.687823     -3.705267      7.041188
  H      -3.239629     -4.569701      9.035135
  H      -4.635571     -5.083650      8.106249
  H      -2.244699     -6.813206      8.967437
  H      -3.540694     -7.424884      7.935317
  H      -3.058013     -5.660760     11.244680
  H      -4.481579     -6.078878     13.213432
  H      -6.854066     -9.839921     13.032141
  H      -8.325656    -10.231187     14.986252
  H      -8.971958     -8.334954     16.471410
  H      -8.127038     -6.042919     15.977689
  H      -6.665100     -5.651519     14.015327
  H      -6.874838     -8.815131     10.903464
  H      -5.453565     -8.388489      8.931268
  N      -3.288385     -1.973518      5.411172
  H      -3.809088     -1.539841      6.180442
  H      -2.359107     -1.545416      5.361684
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898538428543
  N      -2.525130     -3.512575      2.947187
  C      -2.295991     -4.706758      2.129484
  C      -3.045830     -5.891744      2.723053
  N      -4.357253     -5.433469      3.236952
  C      -5.311993     -5.067008      2.163947
  C      -6.333573     -4.099033      2.735740
  N      -5.633357     -3.150864      3.600524
  Mo     -3.871267     -3.534497      4.364884
  N      -3.679430     -4.951673      5.727786
  C      -4.161459     -6.312057      5.506822
  C      -4.958561     -6.364130      4.216140
  H      -4.811276     -6.637941      6.335993
  H      -3.311077     -7.017575      5.477025
  H      -5.983440     -6.017592      4.403140
  H      -5.011086     -7.388213      3.809455
  H      -6.831799     -3.577805      1.903257
  H      -7.127538     -4.633123      3.289984
  H      -4.742140     -4.566522      1.371561
  H      -5.787920     -5.965608      1.736728
  H      -1.223313     -4.957770      2.081692
  H      -2.617270     -4.517783      1.088876
  H      -2.486229     -6.290132      3.579191
  H      -3.166296     -6.701730      1.983616
  C      -0.569634     -2.363705      1.889090
  C      -2.017932     -2.247068      2.364059
  C      -2.978952     -1.748684      1.270824
  C      -2.713799     -0.310704      0.798333
  C      -3.841539      0.172131     -0.076278
  C      -4.955299      0.815205      0.480918
  C      -6.048149      1.176018     -0.304389
  C      -6.066566      0.908446     -1.684079
  C      -7.233268      1.270939     -2.518436
  C      -7.066541      1.721635     -3.840094
  C      -8.169367      2.051267     -4.627242
  C      -9.463125      1.934987     -4.111325
  C      -9.643914      1.490303     -2.799068
  C      -8.540626      1.163579     -2.011068
  C      -4.940186      0.281096     -2.244563
  C      -3.850914     -0.081022     -1.454502
  C      -7.168981     -1.266019      2.963929
  C      -6.434822     -1.998969      4.087554
  C      -7.397538     -2.455700      5.203512
  C      -6.660077     -2.988381      6.433673
  C      -7.365531     -4.011696      7.286690
  C      -8.090303     -5.073484      6.724391
  C      -8.646335     -6.070266      7.522460
  C      -8.490601     -6.058288      8.920425
  C      -9.065102     -7.127027      9.765048
  C      -9.194410     -8.440753      9.278814
  C      -9.705820     -9.458122     10.084482
  C     -10.098302     -9.183899     11.395678
  C      -9.979609     -7.883124     11.891075
  C      -9.471112     -6.866868     11.084428
  C      -7.758528     -4.996614      9.482117
  C      -7.216132     -3.994267      8.681399
  C      -1.439032     -5.404495      6.739244
  C      -2.826099     -4.787142      6.936409
  C      -3.548432     -5.240868      8.228621
  C      -3.302294     -6.672792      8.734316
  C      -4.144383     -6.967490      9.951222
  C      -3.907270     -6.308203     11.166721
  C      -4.715864     -6.534348     12.277453
  C      -5.788213     -7.441936     12.219649
  C      -6.658367     -7.673368     13.392189
  C      -7.144369     -8.957926     13.689082
  C      -7.982417     -9.170187     14.782454
  C      -8.357429     -8.100461     15.600202
  C      -7.881015     -6.817767     15.317167
  C      -7.037635     -6.607586     14.226377
  C      -6.015115     -8.113161     11.008026
  C      -5.212234     -7.870731      9.894354
  H       0.070304     -2.787315      2.675620
  H      -0.178297     -1.370051      1.634629
  H      -0.487944     -2.994469      0.992557
  H      -2.048048     -1.501993      3.175834
  H      -4.003598     -1.799267      1.673740
  H      -2.945534     -2.425783      0.401071
  H      -1.760781     -0.258724      0.250390
  H      -2.618626      0.346872      1.678464
  H      -4.960270      1.047101      1.549133
  H      -6.891699      1.697522      0.151620
  H      -6.059445      1.838487     -4.245224
  H      -8.016172      2.409070     -5.647138
  H     -10.326679      2.189907     -4.727457
  H     -10.650853      1.389227     -2.389611
  H      -8.694609      0.795307     -0.994839
  H      -4.929878      0.052292     -3.311715
  H      -2.993040     -0.577300     -1.915659
  H      -8.022281     -1.844199      2.582759
  H      -6.494494     -1.040412      2.126353
  H      -7.562002     -0.314612      3.348708
  H      -5.713763     -1.295000      4.529862
  H      -8.079632     -3.213539      4.790202
  H      -8.031773     -1.600617      5.485603
  H      -6.325489     -2.151354      7.066699
  H      -5.734798     -3.491942      6.079689
  H      -8.234896     -5.126456      5.642364
  H      -9.233590     -6.862304      7.053055
  H      -8.857047     -8.676661      8.268728
  H      -9.786713    -10.473068      9.690115
  H     -10.488577     -9.980940     12.030652
  H     -10.272809     -7.660049     12.917057
  H      -9.395214     -5.853786     11.482795
  H      -7.586210     -4.970087     10.559527
  H      -6.645234     -3.186565      9.147569
  H      -0.947763     -4.958686      5.862556
  H      -0.810884     -5.210677      7.620061
  H      -1.481151     -6.492647      6.596714
  H      -2.684469     -3.703416      7.028276
  H      -3.238478     -4.550184      9.028313
  H      -4.630087     -5.077319      8.102321
  H      -2.235648     -6.790607      8.983484
  H      -3.526833     -7.415109      7.955032
  H      -3.067300     -5.613517     11.249374
  H      -4.496520     -6.021598     13.216116
  H      -6.849346     -9.800542     13.060581
  H      -8.342824    -10.177297     15.000414
  H      -9.015247     -8.266252     16.454818
  H      -8.172555     -5.974913     15.946611
  H      -6.687990     -5.598577     13.998952
  H      -6.857648     -8.800830     10.924467
  H      -5.429191     -8.386621      8.955237
  N      -3.294846     -1.980933      5.391225
  H      -3.818954     -1.542949      6.156334
  H      -2.365812     -1.551760      5.343222
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898578771013
  N      -2.508510     -3.520074      2.943247
  C      -2.278925     -4.715983      2.127869
  C      -3.028768     -5.900250      2.722824
  N      -4.340330     -5.441273      3.235625
  C      -5.294909     -5.075165      2.162274
  C      -6.316048     -4.106776      2.733630
  N      -5.615705     -3.158371      3.598247
  Mo     -3.853912     -3.539826      4.362270
  N      -3.663136     -4.956674      5.725833
  C      -4.145113     -6.317276      5.506584
  C      -4.942755     -6.370329      4.216160
  H      -4.794660     -6.641887      6.336440
  H      -3.295224     -7.023188      5.477295
  H      -5.967414     -6.023013      4.402948
  H      -4.996206     -7.395023      3.810843
  H      -6.813448     -3.585277      1.900621
  H      -7.110443     -4.640190      3.287988
  H      -4.725600     -4.575794      1.368588
  H      -5.771150     -5.974106      1.735916
  H      -1.206223     -4.966175      2.079800
  H      -2.601134     -4.528978      1.087132
  H      -2.469265     -6.298091      3.579499
  H      -3.149379     -6.710848      1.983961
  C      -0.560526     -2.370074      1.872297
  C      -2.006368     -2.254482      2.354990
  C      -2.973444     -1.759297      1.265709
  C      -2.711086     -0.322344      0.787510
  C      -3.847027      0.160250     -0.076744
  C      -4.949876      0.813878      0.489760
  C      -6.049548      1.177126     -0.284816
  C      -6.086380      0.901315     -1.662716
  C      -7.259828      1.268991     -2.485247
  C      -7.105254      1.707664     -3.812295
  C      -8.214232      2.045694     -4.587140
  C      -9.502338      1.950426     -4.052981
  C      -9.671228      1.516909     -2.735507
  C      -8.561801      1.181461     -1.959993
  C      -4.971068      0.262335     -2.232524
  C      -3.874799     -0.101830     -1.453212
  C      -7.147929     -1.271990      2.958444
  C      -6.414949     -2.004364      4.083561
  C      -7.379486     -2.456972      5.199439
  C      -6.644946     -2.991122      6.430837
  C      -7.353797     -4.014948      7.280273
  C      -8.071394     -5.078903      6.713387
  C      -8.631899     -6.075836      7.508006
  C      -8.487652     -6.061995      8.907109
  C      -9.066231     -7.130970      9.748476
  C      -9.186959     -8.445909      9.263664
  C      -9.701026     -9.463105     10.067330
  C     -10.104713     -9.187901     11.375602
  C      -9.994747     -7.886042     11.869480
  C      -9.484335     -6.869624     11.064282
  C      -7.762612     -4.998589      9.473317
  C      -7.216060     -3.995790      8.675945
  C      -1.426856     -5.411383      6.747081
  C      -2.812657     -4.788589      6.936356
  C      -3.539318     -5.233994      8.229167
  C      -3.297006     -6.663370      8.743419
  C      -4.145615     -6.953183      9.957172
  C      -3.921452     -6.282906     11.169365
  C      -4.735655     -6.507145     12.276588
  C      -5.800721     -7.423482     12.218262
  C      -6.677852     -7.653181     13.386101
  C      -7.155217     -8.939674     13.688227
  C      -8.002970     -9.150946     14.774280
  C      -8.396190     -8.078143     15.579095
  C      -7.928150     -6.793154     15.291108
  C      -7.074951     -6.583993     14.207770
  C      -6.014937     -8.104797     11.009981
  C      -5.206303     -7.864869      9.900010
  H       0.084370     -2.790875      2.656614
  H      -0.172793     -1.375665      1.614198
  H      -0.481211     -3.001739      0.976031
  H      -2.032770     -1.508344      3.166026
  H      -3.995770     -1.809038      1.674410
  H      -2.945287     -2.439458      0.398027
  H      -1.763245     -0.272073      0.230600
  H      -2.607194      0.336918      1.665489
  H      -4.940554      1.052360      1.556765
  H      -6.883732      1.707762      0.178083
  H      -6.102230      1.809079     -4.231537
  H      -8.070281      2.394331     -5.611359
  H     -10.370559      2.213161     -4.659223
  H     -10.673938      1.431997     -2.311749
  H      -8.706699      0.822081     -0.939276
  H      -4.974939      0.027112     -3.298360
  H      -3.025668     -0.606401     -1.921561
  H      -8.002657     -1.849659      2.579499
  H      -6.473754     -1.049137      2.119951
  H      -7.538984     -0.319258      3.341356
  H      -5.691866     -1.301255      4.523537
  H      -8.063588     -3.213270      4.786604
  H      -8.011822     -1.600240      5.479723
  H      -6.311221     -2.155028      7.065192
  H      -5.719078     -3.495102      6.079075
  H      -8.206853     -5.133468      5.630280
  H      -9.212467     -6.870148      7.035006
  H      -8.841231     -8.682233      8.256116
  H      -9.774926    -10.479087      9.674411
  H     -10.496528     -9.985015     12.009378
  H     -10.295921     -7.662244     12.893548
  H      -9.415595     -5.855429     11.461177
  H      -7.598753     -4.971159     10.551766
  H      -6.649971     -3.187044      9.145620
  H      -0.930876     -4.971231      5.870117
  H      -0.801096     -5.215498      7.629517
  H      -1.471263     -6.500360      6.609928
  H      -2.668530     -3.704789      7.023449
  H      -3.230643     -4.539187      9.025889
  H      -4.620484     -5.068971      8.099198
  H      -2.231711     -6.782463      8.997879
  H      -3.518503     -7.409355      7.966668
  H      -3.087226     -5.581501     11.252760
  H      -4.527022     -5.986089     13.213008
  H      -6.847331     -9.784130     13.068758
  H      -8.356656    -10.159700     14.996368
  H      -9.061545     -8.243059     16.427967
  H      -8.233954     -5.947771     15.910505
  H      -6.731702     -5.573420     13.975926
  H      -6.852337     -8.798622     10.925709
  H      -5.412339     -8.389986      8.963526
  N      -3.275559     -1.984322      5.384102
  H      -3.800374     -1.539063      6.144197
  H      -2.345147     -1.557760      5.334923
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898622239307
  N      -2.484473     -3.534073      2.930946
  C      -2.256663     -4.732894      2.119031
  C      -3.005006     -5.915689      2.719253
  N      -4.314456     -5.454799      3.236113
  C      -5.273074     -5.089702      2.165739
  C      -6.291952     -4.120083      2.738458
  N      -5.589185     -3.170341      3.599551
  Mo     -3.824204     -3.551175      4.356360
  N      -3.631481     -4.963483      5.723340
  C      -4.111817     -6.325175      5.508682
  C      -4.913893     -6.381750      4.220947
  H      -4.758392     -6.648746      6.341364
  H      -3.261743     -7.030853      5.477862
  H      -5.938270     -6.035457      4.410312
  H      -4.967500     -7.407502      3.818415
  H      -6.790578     -3.599928      1.905651
  H      -7.084999     -4.652010      3.295833
  H      -4.707387     -4.593078      1.367771
  H      -5.751582     -5.989220      1.742818
  H      -1.183951     -4.982315      2.068330
  H      -2.583032     -4.549841      1.078894
  H      -2.442462     -6.313032      3.574140
  H      -3.129348     -6.726965      1.981662
  C      -0.551035     -2.383893      1.835022
  C      -1.991240     -2.268495      2.334529
  C      -2.970097     -1.774897      1.255730
  C      -2.708195     -0.341145      0.767217
  C      -3.855980      0.143642     -0.080207
  C      -4.935284      0.825245      0.498616
  C      -6.044874      1.194897     -0.258614
  C      -6.116577      0.896856     -1.630661
  C      -7.300411      1.273825     -2.433840
  C      -7.167245      1.677854     -3.774071
  C      -8.285346      2.027892     -4.530366
  C      -9.561804      1.980317     -3.963658
  C      -9.709809      1.580742     -2.632906
  C      -8.591328      1.232383     -1.876446
  C      -5.025142      0.227688     -2.212694
  C      -3.918409     -0.141547     -1.451027
  C      -7.120140     -1.283385      2.961251
  C      -6.384320     -2.014657      4.085993
  C      -7.347997     -2.461656      5.204605
  C      -6.614187     -2.999315      6.435449
  C      -7.325707     -4.026125      7.278558
  C      -8.029296     -5.095143      6.703899
  C      -8.597197     -6.092728      7.492520
  C      -8.474307     -6.074450      8.893451
  C      -9.061119     -7.143148      9.729222
  C      -9.167284     -8.460386      9.247848
  C      -9.688694     -9.476270     10.047816
  C     -10.114649     -9.197821     11.349464
  C     -10.019622     -7.893751     11.839628
  C      -9.502468     -6.878387     11.037494
  C      -7.762308     -5.007189      9.467419
  C      -7.208735     -4.003466      8.675758
  C      -1.402884     -5.418897      6.760885
  C      -2.786739     -4.787541      6.936444
  C      -3.521174     -5.218592      8.229930
  C      -3.283799     -6.643034      8.758961
  C      -4.146151     -6.926964      9.964882
  C      -3.953650     -6.232256     11.168842
  C      -4.780545     -6.454237     12.267299
  C      -5.826304     -7.392836     12.208295
  C      -6.718914     -7.619381     13.365359
  C      -7.172251     -8.910231     13.684183
  C      -8.037524     -9.119679     14.757059
  C      -8.472276     -8.040591     15.530905
  C      -8.028160     -6.750776     15.226260
  C      -7.157117     -6.543396     14.156592
  C      -6.008515     -8.098539     11.008880
  C      -5.187681     -7.860866      9.907253
  H       0.102316     -2.804515      2.611961
  H      -0.167298     -1.388719      1.573840
  H      -0.479644     -3.013651      0.937193
  H      -2.008146     -1.522171      3.145330
  H      -3.987293     -1.819535      1.677433
  H      -2.955768     -2.459763      0.391617
  H      -1.769196     -0.297825      0.195037
  H      -2.587752      0.321234      1.640542
  H      -4.899455      1.080232      1.561251
  H      -6.859202      1.748074      0.213352
  H      -6.172598      1.742844     -4.219438
  H      -8.157683      2.348725     -5.565831
  H     -10.436735      2.254194     -4.555255
  H     -10.703662      1.532717     -2.183474
  H      -8.720508      0.899079     -0.844706
  H      -5.056039     -0.025813     -3.273892
  H      -3.088314     -0.668471     -1.928975
  H      -7.977380     -1.861797      2.589082
  H      -6.450055     -1.064659      2.118687
  H      -7.508073     -0.328982      3.343242
  H      -5.657835     -1.312445      4.521381
  H      -8.035776     -3.215800      4.793493
  H      -7.977071     -1.602564      5.484523
  H      -6.282582     -2.164960      7.073097
  H      -5.687194     -3.500525      6.083361
  H      -8.148257     -5.152906      5.619037
  H      -9.165385     -6.891924      7.013496
  H      -8.805034     -8.698483      8.245912
  H      -9.750943    -10.494139      9.658241
  H     -10.511749     -9.994065     11.980870
  H     -10.337671     -7.667314     12.858643
  H      -9.446439     -5.862010     11.430607
  H      -7.614118     -4.977461     10.547883
  H      -6.652318     -3.191888      9.151527
  H      -0.900097     -4.990315      5.882205
  H      -0.780985     -5.217375      7.644719
  H      -1.451232     -6.509140      6.635069
  H      -2.638769     -3.703780      7.014477
  H      -3.216265     -4.515581      9.021064
  H      -4.601591     -5.053523      8.092708
  H      -2.221352     -6.761561      9.025542
  H      -3.496324     -7.395683      7.985671
  H      -3.135208     -5.512605     11.253072
  H      -4.598514     -5.913395     13.197870
  H      -6.833120     -9.758685     13.087547
  H      -8.372169    -10.131840     14.992678
  H      -9.151467     -8.203788     16.369206
  H      -8.366697     -5.900469     15.821358
  H      -6.831611     -5.529943     13.911298
  H      -6.831191     -8.809856     10.924046
  H      -5.367319     -8.406514      8.977057
  N      -3.240734     -1.989881      5.366952
  H      -3.764432     -1.532918      6.120226
  H      -2.305785     -1.573680      5.319306
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898646834979
  N      -2.456641     -3.539222      2.923678
  C      -2.232552     -4.738075      2.111410
  C      -2.982436     -5.919842      2.712228
  N      -4.288890     -5.455980      3.233327
  C      -5.249000     -5.084764      2.166608
  C      -6.263439     -4.113723      2.744976
  N      -5.556145     -3.169180      3.608421
  Mo     -3.789800     -3.555805      4.355751
  N      -3.599445     -4.972378      5.719591
  C      -4.083998     -6.332212      5.503671
  C      -4.888975     -6.383622      4.217364
  H      -4.729762     -6.655342      6.337094
  H      -3.236313     -7.040398      5.469475
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  H      -6.761863     -3.588579      1.914771
  H      -7.057170     -4.645252      3.301706
  H      -4.684099     -4.587999      1.368160
  H      -5.731339     -5.981409      1.742285
  H      -1.160568     -4.988926      2.057960
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  H      -2.419076     -6.320961      3.564850
  H      -3.111314     -6.729000      1.973217
  C      -0.536664     -2.385608      1.806975
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  C      -2.964148     -1.785441      1.251469
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  C      -3.868555      0.126526     -0.081643
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  C      -6.151787      0.879930     -1.599464
  C      -7.346199      1.260134     -2.385274
  C      -7.235435      1.632986     -3.736496
  C      -8.362991      1.988727     -4.475913
  C      -9.627029      1.978710     -3.880867
  C      -9.752972      1.610010     -2.539022
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  C      -5.080491      0.187085     -2.191204
  C      -3.962602     -0.181616     -1.445787
  C      -7.078562     -1.272339      2.977763
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  C      -7.310727     -2.457419      5.216909
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  C      -8.463731     -6.084064      8.879359
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  C      -9.149183     -8.473466      9.227096
  C      -9.678765     -9.490338     10.020333
  C     -10.130614     -9.210728     11.313011
  C     -10.053116     -7.904556     11.800936
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  C      -7.764429     -5.014227      9.463650
  C      -7.201811     -4.009069      8.680071
  C      -1.378802     -5.442906      6.768797
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  C      -3.501855     -5.217960      8.227711
  C      -3.275431     -6.640085      8.767235
  C      -4.150351     -6.914767      9.966328
  C      -3.982391     -6.198963     11.161424
  C      -4.821212     -6.413835     12.252038
  C      -5.854284     -7.366282     12.194108
  C      -6.760863     -7.584694     13.341773
  C      -7.201974     -8.875790     13.676595
  C      -8.080273     -9.077839     14.740346
  C      -8.540699     -7.991107     15.488163
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  C      -6.011035     -8.093908     11.004526
  C      -5.178813     -7.863096      9.910141
  H       0.125414     -2.803435      2.578402
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  H      -1.982812     -1.525637      3.130657
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  H      -4.868631      1.101625      1.564466
  H      -6.846075      1.771114      0.244595
  H      -6.250047      1.669763     -4.204608
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  H      -8.737828      0.946528     -0.758487
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  H      -8.090532     -5.162493      5.610158
  H      -9.121831     -6.905685      6.989687
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  H      -9.727325    -10.509857      9.632836
  H     -10.534264    -10.007692     11.939425
  H     -10.391971     -7.676860     12.812819
  H      -9.485474     -5.870329     11.396258
  H      -7.632793     -4.984073     10.546268
  H      -6.654954     -3.195833      9.163799
  H      -0.868239     -5.022285      5.890609
  H      -0.759041     -5.243191      7.654972
  H      -1.435983     -6.533443      6.647621
  H      -2.601119     -3.715712      7.009790
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  H      -4.580688     -5.048223      8.083371
  H      -2.215939     -6.762093      9.044311
  H      -3.483515     -7.396732      7.996457
  H      -3.174635     -5.467358     11.244984
  H      -4.659330     -5.855978     13.176242
  H      -6.842144     -9.729890     13.100543
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  H      -9.230493     -8.148292     16.318871
  H      -8.467629     -5.844864     15.741925
  H      -6.907724     -5.487786     13.849674
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  H      -5.337998     -8.426459      8.986899
  N      -3.195723     -1.997250      5.365124
  H      -3.717479     -1.529794      6.112838
  H      -2.257781     -1.587669      5.314172
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898688262861
  N      -2.412837     -3.558061      2.903307
  C      -2.191791     -4.758858      2.093498
  C      -2.937249     -5.940179      2.701423
  N      -4.240330     -5.475824      3.230334
  C      -5.206945     -5.104400      2.169758
  C      -6.217940     -4.132827      2.754306
  N      -5.506578     -3.189700      3.616295
  Mo     -3.733852     -3.575360      4.347525
  N      -3.539015     -4.990491      5.712013
  C      -4.023082     -6.350936      5.500251
  C      -4.834215     -6.403839      4.217707
  H      -4.664863     -6.673877      6.336814
  H      -3.175139     -7.058659      5.462427
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  H      -5.692591     -6.000628      1.748298
  H      -1.119749     -5.008487      2.034647
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  H      -2.368939     -6.340608      3.550837
  H      -3.070208     -6.749933      1.963825
  C      -0.518797     -2.401953      1.744814
  C      -1.943804     -2.291975      2.288272
  C      -2.960155     -1.808976      1.240489
  C      -2.707609     -0.386201      0.716172
  C      -3.889602      0.099058     -0.083021
  C      -4.904749      0.852391      0.522312
  C      -6.041746      1.233042     -0.187644
  C      -6.209018      0.872211     -1.536083
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  C      -7.350408      1.583617     -3.656779
  C      -8.492193      1.957948     -4.364482
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  C      -9.814527      1.714402     -2.360814
  C      -8.672613      1.340554     -1.653526
  C      -5.183827      0.125475     -2.144073
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  C      -6.292014     -2.031196      4.111048
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  C      -7.246228     -4.063158      7.282560
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  C      -9.048108     -7.191686      9.669527
  C      -9.106401     -8.515026      9.196783
  C      -9.653343     -9.531598      9.978188
  C     -10.155315     -9.247127     11.251168
  C     -10.109942     -7.936786     11.731557
  C      -9.565152     -6.921352     10.948540
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  C      -3.467924     -5.203197      8.222540
  C      -3.256324     -6.616843      8.788823
  C      -4.157043     -6.873349      9.972924
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  H       0.159568     -2.818592      2.502719
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  H      -2.987022     -2.510222      0.389539
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  H      -2.539955      0.289006      1.571507
  H      -4.795489      1.156648      1.566967
  H      -6.800926      1.845319      0.302515
  H      -6.384827      1.561571     -4.165006
  H      -8.413646      2.208134     -5.423602
  H     -10.622253      2.320386     -4.273945
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  H      -8.754946      1.077505     -0.597233
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  H      -7.888767     -1.861528      2.621459
  H      -6.359651     -1.066736      2.149536
  H      -7.410223     -0.335613      3.383878
  H      -5.558933     -1.336422      4.547741
  H      -7.948620     -3.224956      4.818669
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  H      -5.594444     -3.518899      6.106661
  H      -7.982939     -5.204915      5.594821
  H      -9.033715     -6.955704      6.951625
  H      -8.685518     -8.756508      8.218937
  H      -9.677337    -10.554082      9.596897
  H     -10.573654    -10.043441     11.868316
  H     -10.489481     -7.704595     12.727755
  H      -9.550320     -5.899851     11.331449
  H      -7.661892     -5.008815     10.539871
  H      -6.661296     -3.215862      9.178063
  H      -0.809450     -5.070416      5.907961
  H      -0.718752     -5.265548      7.676286
  H      -1.401236     -6.563265      6.682984
  H      -2.537092     -3.728009      6.993778
  H      -3.170233     -4.483613      9.001378
  H      -4.543920     -5.031825      8.061224
  H      -2.202951     -6.736758      9.089633
  H      -3.449300     -7.385404      8.025775
  H      -3.261215     -5.352389     11.224436
  H      -4.788071     -5.717914     13.127229
  H      -6.848666     -9.655828     13.137654
  H      -8.451598     -9.992920     14.997362
  H      -9.372301     -8.028830     16.229868
  H      -8.663515     -5.726934     15.585847
  H      -7.063193     -5.393408     13.723138
  H      -6.794363     -8.825560     10.926388
  H      -5.267617     -8.457748      9.019070
  N      -3.131609     -2.012095      5.345089
  H      -3.650444     -1.528929      6.084687
  H      -2.188523     -1.614840      5.291911
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898701821516
  N      -2.392786     -3.565633      2.890160
  C      -2.175827     -4.765766      2.078575
  C      -2.916243     -5.948244      2.690782
  N      -4.215592     -5.485260      3.230066
  C      -5.189933     -5.112454      2.177184
  C      -6.197257     -4.141794      2.770484
  N      -5.481203     -3.201233      3.631538
  Mo     -3.701448     -3.587385      4.345687
  N      -3.498983     -5.004083      5.707139
  C      -3.983103     -6.364612      5.496896
  C      -4.801464     -6.416574      4.218925
  H      -4.619897     -6.689026      6.336703
  H      -3.134762     -7.071533      5.453279
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  H      -4.859095     -7.440771      3.812686
  H      -6.704008     -3.612402      1.948112
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  H      -2.342046     -6.349678      3.535583
  H      -3.053919     -6.757105      1.953045
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  C      -2.713327     -0.397580      0.700652
  C      -3.905034      0.090384     -0.082360
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  C      -9.780371      2.047644     -3.646825
  C      -9.843030      1.777255     -2.277812
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  C      -7.002217     -1.295205      3.021989
  C      -6.263861     -2.044042      4.133426
  C      -7.223419     -2.492981      5.255093
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  C      -9.085077     -8.549111      9.183388
  C      -9.646720     -9.565734      9.954295
  C     -10.182026     -9.279056     11.212653
  C     -10.154444     -7.966887     11.689562
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  C      -7.760444     -5.072525      9.458505
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  C      -6.000045     -8.059461     11.001229
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  H       0.172694     -2.825939      2.454026
  H      -0.147969     -1.408806      1.433120
  H      -0.479902     -3.033358      0.804777
  H      -1.916793     -1.550268      3.079619
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  H      -4.753594      1.206568      1.559463
  H      -6.771961      1.904222      0.322197
  H      -6.457732      1.494596     -4.146238
  H      -8.497360      2.151599     -5.381235
  H     -10.677379      2.347220     -4.190886
  H     -10.793851      1.856547     -1.748419
  H      -8.761771      1.165176     -0.518900
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  H      -3.346115     -0.902714     -1.918329
  H      -7.864051     -1.866723      2.648720
  H      -6.336729     -1.068725      2.177445
  H      -7.384562     -0.345029      3.418883
  H      -5.529004     -1.352152      4.571970
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  H      -7.846428     -1.632389      5.543206
  H      -6.171514     -2.223251      7.138075
  H      -5.558124     -3.533292      6.124118
  H      -7.920370     -5.233066      5.596581
  H      -8.983747     -6.990432      6.936139
  H      -8.639265     -8.791939      8.217145
  H      -9.657018    -10.589461      9.575683
  H     -10.613174    -10.075098     11.821214
  H     -10.561434     -7.732603     12.674068
  H      -9.593465     -5.928720     11.296800
  H      -7.675769     -5.039246     10.545780
  H      -6.659664     -3.241803      9.199842
  H      -0.771040     -5.109329      5.909675
  H      -0.685542     -5.289428      7.679640
  H      -1.378363     -6.589667      6.696672
  H      -2.487798     -3.741617      6.981932
  H      -3.141553     -4.472084      8.990702
  H      -4.511682     -5.025984      8.048008
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  H      -3.304199     -5.286467     11.204892
  H      -4.858884     -5.632251     13.087979
  H      -6.856077     -9.602201     13.161292
  H      -8.487789     -9.916717     14.999586
  H      -9.459681     -7.936809     16.164924
  H      -8.774129     -5.641685     15.474581
  H      -7.147701     -5.330554     13.630816
  H      -6.771514     -8.826952     10.929202
  H      -5.217242     -8.478301      9.039884
  N      -3.092273     -2.023658      5.337641
  H      -3.608339     -1.531512      6.073294
  H      -2.145661     -1.635214      5.283686
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898727520612
  N      -2.419430     -3.557670      2.896381
  C      -2.201120     -4.755982      2.082379
  C      -2.937344     -5.940869      2.694328
  N      -4.237721     -5.482411      3.235640
  C      -5.214971     -5.115656      2.183215
  C      -6.225366     -4.147908      2.775971
  N      -5.511687     -3.203150      3.634027
  Mo     -3.729789     -3.583205      4.349548
  N      -3.518060     -4.998200      5.710742
  C      -3.998417     -6.360307      5.502162
  C      -4.817610     -6.416595      4.225039
  H      -4.633364     -6.685775      6.342992
  H      -3.147596     -7.064352      5.458641
  H      -5.841292     -6.077808      4.429055
  H      -4.870247     -7.440878      3.818623
  H      -6.736077     -3.622379      1.953744
  H      -7.010448     -4.684625      3.339589
  H      -4.662722     -4.617423      1.377070
  H      -5.700282     -6.014078      1.766111
  H      -1.128619     -5.002938      2.015646
  H      -2.543625     -4.574743      1.047275
  H      -2.360999     -6.340924      3.538268
  H      -3.073394     -6.749880      1.956422
  C      -0.533225     -2.398877      1.728061
  C      -1.954032     -2.289972      2.282595
  C      -2.979304     -1.801385      1.246476
  C      -2.720377     -0.383693      0.713064
  C      -3.900414      0.105790     -0.086325
  C      -4.903526      0.881081      0.511290
  C      -6.037336      1.268036     -0.200718
  C      -6.213246      0.891359     -1.543355
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  C      -7.342931      1.592677     -3.673265
  C      -8.478689      1.972033     -4.387753
  C      -9.715990      2.062889     -3.746693
  C      -9.806010      1.771707     -2.383435
  C      -8.669942      1.392695     -1.669343
  C      -5.200757      0.121614     -2.143276
  C      -4.068274     -0.261838     -1.428415
  C      -7.039910     -1.303408      3.022876
  C      -6.299587     -2.049023      4.134968
  C      -7.257174     -2.502375      5.256773
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  C      -7.237228     -4.091954      7.304066
  C      -7.894878     -5.174626      6.701062
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  C      -8.434634     -6.150845      8.868898
  C      -9.053646     -7.220593      9.679343
  C      -9.103383     -8.545114      9.209693
  C      -9.662795     -9.560042      9.984840
  C     -10.186393     -9.271924     11.247445
  C     -10.148958     -7.960320     11.724905
  C      -9.590877     -6.946725     10.948752
  C      -7.767239     -5.071403      9.472622
  C      -7.187496     -4.063198      8.704742
  C      -1.310505     -5.482228      6.781646
  C      -2.680848     -4.814797      6.928412
  C      -3.442490     -5.200992      8.220551
  C      -3.229080     -6.611479      8.795196
  C      -4.136920     -6.864706      9.974299
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  C      -6.846812     -7.475748     13.281442
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  H       0.149387     -2.822972      2.477540
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  H      -1.941492     -1.543532      3.093664
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  H      -1.811885     -0.372454      0.091839
  H      -2.543426      0.295810      1.562960
  H      -4.785993      1.200515      1.550192
  H      -6.785786      1.898165      0.282998
  H      -6.377454      1.551807     -4.179895
  H      -8.395837      2.206684     -5.450367
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  H     -10.769000      1.833208     -1.874318
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  H      -8.667383     -8.789374      8.239396
  H      -9.680649    -10.583238      9.605406
  H     -10.616436    -10.066473     11.858806
  H     -10.547597     -7.725120     12.712491
  H      -9.582189     -5.924285     11.328878
  H      -7.673168     -5.037717     10.559224
  H      -6.666760     -3.241856      9.203546
  H      -0.790015     -5.087932      5.897413
  H      -0.692619     -5.271841      7.666092
  H      -1.383871     -6.573701      6.683945
  H      -2.507925     -3.733741      6.984363
  H      -3.146455     -4.476330      8.995098
  H      -4.518477     -5.033381      8.056701
  H      -2.177091     -6.723474      9.104643
  H      -3.412609     -7.384312      8.034262
  H      -3.263003     -5.325665     11.219106
  H      -4.803122     -5.681791     13.111179
  H      -6.850962     -9.631720     13.140322
  H      -8.463038     -9.955080     14.993349
  H      -9.387624     -7.983467     16.209221
  H      -8.677029     -5.686573     15.551159
  H      -7.074403     -5.365470     13.688396
  H      -6.771014     -8.823835     10.923252
  H      -5.231099     -8.464120      9.025000
  N      -3.127605     -2.018688      5.343593
  H      -3.644410     -1.534681      6.084336
  H      -2.183934     -1.623540      5.288750
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898742253122
  N      -2.418047     -3.560328      2.892968
  C      -2.201080     -4.758535      2.078318
  C      -2.933909     -5.943971      2.692567
  N      -4.234012     -5.487621      3.236303
  C      -5.214523     -5.124057      2.185849
  C      -6.224327     -4.156846      2.780172
  N      -5.509693     -3.210489      3.635556
  Mo     -3.726216     -3.586497      4.348035
  N      -3.508936     -5.000771      5.708880
  C      -3.987746     -6.363829      5.502781
  C      -4.809925     -6.422336      4.227669
  H      -4.620388     -6.689073      6.345444
  H      -3.136079     -7.066688      5.458335
  H      -5.833713     -6.084892      4.434271
  H      -4.862052     -7.446859      3.821849
  H      -6.737983     -3.632654      1.958901
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  H      -4.665375     -4.626270      1.377250
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  H      -2.354881     -6.342190      3.535700
  H      -3.070015     -6.753959      1.955761
  C      -0.534163     -2.403641      1.719041
  C      -1.952723     -2.292837      2.278628
  C      -2.980816     -1.801491      1.246630
  C      -2.720490     -0.384757      0.711510
  C      -3.901382      0.106238     -0.085479
  C      -4.900887      0.885235      0.513054
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  C      -6.215950      0.894402     -1.538143
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  C      -9.722984      2.069094     -3.732920
  C      -9.809853      1.778635     -2.369351
  C      -8.672209      1.398557     -1.658157
  C      -5.207083      0.120823     -2.139161
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  C      -7.036392     -1.309624      3.022543
  C      -6.297349     -2.055581      4.135148
  C      -7.255020     -2.508603      5.257076
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  C      -7.234153     -4.096690      7.305436
  C      -7.888045     -5.181897      6.702687
  C      -8.478766     -6.185073      7.465996
  C      -8.433605     -6.153499      8.871053
  C      -9.054917     -7.222000      9.681353
  C      -9.100782     -8.547500      9.214197
  C      -9.663879     -9.561323      9.988122
  C     -10.195087     -9.271079     11.247101
  C     -10.161030     -7.958563     11.722219
  C      -9.599196     -6.945976     10.947307
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  C      -7.188232     -4.064896      8.706345
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  H      -3.031321     -2.504704      0.398507
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  H      -4.779781      1.206726      1.550856
  H      -6.781634      1.905987      0.287537
  H      -6.385788      1.553427     -4.175179
  H      -8.406715      2.210775     -5.440138
  H     -10.612502      2.367486     -4.289782
  H     -10.771527      1.842010     -1.857482
  H      -8.757587      1.151893     -0.598186
  H      -5.322794     -0.200662     -3.175676
  H      -3.308776     -0.868945     -1.920249
  H      -7.894442     -1.883854      2.645491
  H      -6.369266     -1.079338      2.180230
  H      -7.424536     -0.361194      3.418923
  H      -5.565997     -1.360974      4.575329
  H      -7.944367     -3.262026      4.847271
  H      -7.883003     -1.650804      5.543545
  H      -6.201852     -2.225762      7.137286
  H      -5.583098     -3.536911      6.126897
  H      -7.951342     -5.243376      5.613465
  H      -9.007261     -6.997306      6.963487
  H      -8.659451     -8.793366      8.246664
  H      -9.678553    -10.585298      9.610534
  H     -10.628505    -10.064732     11.857355
  H     -10.565508     -7.721885     12.707181
  H      -9.592748     -5.922831     11.325775
  H      -7.679256     -5.035648     10.561524
  H      -6.670231     -3.241724      9.205032
  H      -0.780921     -5.091248      5.897805
  H      -0.684691     -5.267376      7.667217
  H      -1.374927     -6.573811      6.690566
  H      -2.499029     -3.732803      6.979026
  H      -3.143664     -4.467577      8.991351
  H      -4.511806     -5.031764      8.051675
  H      -2.169501     -6.710240      9.114674
  H      -3.396925     -7.379329      8.040287
  H      -3.270183     -5.311248     11.219927
  H      -4.816723     -5.667963     13.105702
  H      -6.859320     -9.625360     13.129662
  H      -8.474470     -9.949939     14.979090
  H      -9.399690     -7.979594     16.196347
  H      -8.687701     -5.681584     15.541634
  H      -7.083011     -5.358704     13.680877
  H      -6.763964     -8.822539     10.917487
  H      -5.217241     -8.462394      9.025599
  N      -3.124737     -2.019504      5.338516
  H      -3.640803     -1.534756      6.079559
  H      -2.181590     -1.623128      5.281188
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898774854053
  N      -2.410531     -3.566000      2.880955
  C      -2.199121     -4.762771      2.062418
  C      -2.919631     -5.950995      2.684149
  N      -4.217052     -5.501483      3.240208
  C      -5.210940     -5.146335      2.199341
  C      -6.217873     -4.182104      2.802660
  N      -5.498668     -3.231447      3.649233
  Mo     -3.708077     -3.596304      4.345513
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  C      -3.943223     -6.375223      5.504559
  C      -4.777615     -6.439709      4.237687
  H      -4.566201     -6.701792      6.353957
  H      -3.088494     -7.073708      5.453862
  H      -5.801496     -6.108413      4.454859
  H      -4.827448     -7.464481      3.832268
  H      -6.742850     -3.661544      1.986169
  H      -6.992679     -4.721700      3.377649
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  H      -5.696653     -6.050346      1.795647
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  H      -2.557994     -4.581211      1.032727
  H      -2.329972     -6.344777      3.522286
  H      -3.058836     -6.762876      1.950033
  C      -0.538094     -2.411390      1.686797
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  C      -2.726010     -0.387250      0.703529
  C      -3.911480      0.105405     -0.085389
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  C      -6.036979      1.288784     -0.188053
  C      -6.232620      0.899055     -1.523943
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  C      -8.520639      1.978875     -4.350645
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  C      -5.236282      0.111085     -2.127061
  C      -4.099702     -0.276707     -1.420931
  C      -7.021312     -1.326750      3.035985
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  C      -7.240244     -2.526284      5.271569
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  C      -7.858947     -5.204642      6.714301
  C      -8.457390     -6.204092      7.476089
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  C      -9.099698     -8.554112      9.233512
  C      -9.680776     -9.561523     10.002360
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  C     -10.223345     -7.943514     11.708364
  C      -9.642747     -6.937171     10.938912
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  C      -1.266355     -5.488451      6.788529
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  C      -5.971583     -8.049229     10.976904
  C      -5.089959     -7.836253      9.918335
  H       0.153322     -2.846270      2.422219
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  H      -6.353015     -1.094828      2.195117
  H      -7.409130     -0.378298      3.432756
  H      -5.550888     -1.381259      4.586934
  H      -7.930248     -3.280790      4.865807
  H      -7.867642     -1.668352      5.557846
  H      -6.188936     -2.240368      7.151580
  H      -5.563192     -3.547132      6.141291
  H      -7.907350     -5.272836      5.624521
  H      -8.976558     -7.020962      6.971968
  H      -8.634589     -8.808281      8.279287
  H      -9.683696    -10.589109      9.634051
  H     -10.693812    -10.048758     11.850517
  H     -10.653030     -7.698806     12.680813
  H      -9.645430     -5.910587     11.308530
  H      -7.702903     -5.032911     10.574568
  H      -6.676853     -3.246567      9.219879
  H      -0.742767     -5.110825      5.898623
  H      -0.649496     -5.263185      7.670205
  H      -1.341497     -6.581390      6.710805
  H      -2.456470     -3.732739      6.962951
  H      -3.120724     -4.442305      8.980755
  H      -4.479886     -5.023666      8.037783
  H      -2.139443     -6.675507      9.145280
  H      -3.343172     -7.364727      8.056616
  H      -3.288055     -5.268912     11.221572
  H      -4.857828     -5.627061     13.085393
  H      -6.876250     -9.606543     13.096665
  H      -8.507351     -9.935616     14.929248
  H      -9.448922     -7.969461     16.138459
  H      -8.739697     -5.667873     15.488580
  H      -7.120396     -5.339253     13.641806
  H      -6.739740     -8.818821     10.892629
  H      -5.168354     -8.458275      9.022945
  N      -3.105595     -2.022756      5.324328
  H      -3.619187     -1.532128      6.063225
  H      -2.162661     -1.626312      5.261554
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898800858502
  N      -2.403583     -3.569293      2.869663
  C      -2.198485     -4.763655      2.045758
  C      -2.906705     -5.955377      2.673828
  N      -4.200587     -5.512627      3.243712
  C      -5.208232     -5.164243      2.213676
  C      -6.212216     -4.203814      2.827596
  N      -5.487933     -3.249314      3.665444
  Mo     -3.689858     -3.604958      4.344302
  N      -3.432257     -5.016965      5.699852
  C      -3.897928     -6.386277      5.504270
  C      -4.745183     -6.455251      4.246288
  H      -4.509810     -6.717403      6.359915
  H      -3.039154     -7.078983      5.444603
  H      -5.768764     -6.130810      4.474896
  H      -4.792608     -7.479812      3.840003
  H      -6.748880     -3.686461      2.016585
  H      -6.978268     -4.746144      3.411675
  H      -4.683959     -4.666583      1.388293
  H      -5.694480     -6.071806      1.818506
  H      -1.126816     -5.002210      1.947398
  H      -2.571183     -4.580579      1.021184
  H      -2.306289     -6.345968      3.505901
  H      -3.049950     -6.768092      1.941383
  C      -0.542882     -2.413824      1.657725
  C      -1.946396     -2.299366      2.252708
  C      -2.997074     -1.795670      1.249988
  C      -2.734481     -0.385619      0.700247
  C      -3.923665      0.106553     -0.083369
  C      -4.904763      0.905193      0.518410
  C      -6.045262      1.296935     -0.180649
  C      -6.249361      0.901156     -1.513284
  C      -7.461064      1.310318     -2.257243
  C      -7.404181      1.590406     -3.633912
  C      -8.546761      1.976667     -4.333652
  C      -9.772307      2.092032     -3.672781
  C      -9.843874      1.817815     -2.305214
  C      -8.700664      1.431960     -1.605554
  C      -5.259514      0.106012     -2.117702
  C      -4.120615     -0.282168     -1.415710
  C      -7.007876     -1.342401      3.052094
  C      -6.270958     -2.090691      4.164111
  C      -7.225234     -2.539949      5.289527
  C      -6.483152     -3.082347      6.516595
  C      -7.199998     -4.125240      7.336642
  C      -7.833246     -5.221753      6.732421
  C      -8.440457     -6.216000      7.494076
  C      -8.434099     -6.162144      8.899395
  C      -9.084224     -7.216448      9.705715
  C      -9.108268     -8.550607      9.262222
  C      -9.707145     -9.549880     10.027929
  C     -10.297582     -9.236154     11.255046
  C     -10.283038     -7.915400     11.707031
  C      -9.684237     -6.917015     10.940952
  C      -7.786861     -5.072050      9.504809
  C      -7.186957     -4.075000      8.737845
  C      -1.231038     -5.493109      6.791642
  C      -2.597611     -4.814246      6.916694
  C      -3.371824     -5.171152      8.211088
  C      -3.148226     -6.565073      8.823432
  C      -4.092588     -6.818121      9.972599
  C      -4.055559     -6.022864     11.128213
  C      -4.957925     -6.223658     12.169354
  C      -5.928757     -7.238978     12.101650
  C      -6.898114     -7.441937     13.198776
  C      -7.311339     -8.732464     13.569899
  C      -8.237446     -8.920702     14.594364
  C      -8.773826     -7.821462     15.268953
  C      -8.372502     -6.531469     14.910554
  C      -7.443094     -6.344580     13.888032
  C      -5.953268     -8.045580     10.953213
  C      -5.057215     -7.830871      9.907246
  H       0.155163     -2.856688      2.382046
  H      -0.167203     -1.415612      1.396510
  H      -0.532514     -3.022992      0.742645
  H      -1.905250     -1.560510      3.069746
  H      -3.973979     -1.795674      1.759890
  H      -3.084064     -2.501395      0.406881
  H      -1.837262     -0.388104      0.062663
  H      -2.535267      0.300238      1.539871
  H      -4.764661      1.240049      1.549352
  H      -6.777341      1.944894      0.304399
  H      -6.447357      1.530456     -4.155789
  H      -8.477741      2.199213     -5.399625
  H     -10.666382      2.395109     -4.219832
  H     -10.797649      1.899136     -1.780704
  H      -8.774163      1.198770     -0.541737
  H      -5.394877     -0.227695     -3.147825
  H      -3.369932     -0.903357     -1.911192
  H      -7.866727     -1.913292      2.672423
  H      -6.339562     -1.110373      2.211308
  H      -7.394936     -0.393532      3.448619
  H      -5.535792     -1.397973      4.600516
  H      -7.916492     -3.295144      4.887194
  H      -7.851885     -1.681385      5.575490
  H      -6.174945     -2.251082      7.169184
  H      -5.543430     -3.555112      6.159759
  H      -7.868092     -5.297757      5.642569
  H      -8.952231     -7.037407      6.989815
  H      -8.623902     -8.814101      8.320064
  H      -9.703317    -10.580879      9.669365
  H     -10.761530    -10.018112     11.858313
  H     -10.733228     -7.661399     12.667847
  H      -9.692328     -5.886966     11.300869
  H      -7.727666     -5.020227     10.593147
  H      -6.683724     -3.243864      9.238000
  H      -0.706299     -5.125605      5.898151
  H      -0.614421     -5.258818      7.671267
  H      -1.306701     -6.586806      6.726078
  H      -2.417337     -3.733670      6.950645
  H      -3.097549     -4.423680      8.971547
  H      -4.447423     -5.023041      8.026830
  H      -2.105980     -6.645818      9.172393
  H      -3.285365     -7.355010      8.070492
  H      -3.299646     -5.239189     11.222779
  H      -4.893144     -5.601420     13.063685
  H      -6.890754     -9.598696     13.057065
  H      -8.540275     -9.932304     14.871102
  H      -9.498260     -7.970001     16.071179
  H      -8.789300     -5.665398     15.427680
  H      -7.152323     -5.331903     13.598150
  H      -6.713221     -8.822447     10.861019
  H      -5.116338     -8.459231      9.014862
  N      -3.085438     -2.026096      5.313364
  H      -3.596680     -1.530115      6.050361
  H      -2.143279     -1.628674      5.244342
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898834090861
  N      -2.398788     -3.569172      2.856496
  C      -2.201905     -4.758424      2.023018
  C      -2.892074     -5.956666      2.657703
  N      -4.180507     -5.524642      3.248175
  C      -5.207735     -5.184261      2.234622
  C      -6.208664     -4.231537      2.865229
  N      -5.477909     -3.271415      3.691109
  Mo     -3.669497     -3.614590      4.344986
  N      -3.384331     -5.026372      5.695559
  C      -3.836161     -6.400670      5.501540
  C      -4.701689     -6.474839      4.256572
  H      -4.430830     -6.742507      6.365046
  H      -2.970264     -7.082864      5.426405
  H      -5.724738     -6.161319      4.501950
  H      -4.745010     -7.498647      3.847801
  H      -6.762705     -3.718847      2.062948
  H      -6.960946     -4.778945      3.462148
  H      -4.702144     -4.683589      1.399238
  H      -5.693391     -6.096263      1.848788
  H      -1.130954     -4.990053      1.903679
  H      -2.594291     -4.571960      1.006381
  H      -2.276403     -6.343982      3.480072
  H      -3.041038     -6.769157      1.926232
  C      -0.551420     -2.407593      1.629175
  C      -1.947853     -2.295678      2.241039
  C      -3.009494     -1.786825      1.252539
  C      -2.749687     -0.377550      0.700477
  C      -3.941658      0.111159     -0.081331
  C      -4.926713      0.902917      0.522859
  C      -6.067849      1.292996     -0.176152
  C      -6.268407      0.901928     -1.510665
  C      -7.480147      1.310990     -2.254864
  C      -7.421682      1.595475     -3.630305
  C      -8.564127      1.981305     -4.330533
  C      -9.790798      2.091726     -3.671171
  C      -9.864060      1.813004     -2.304712
  C      -8.721073      1.427326     -1.604550
  C      -5.274962      0.112596     -2.117074
  C      -4.135438     -0.273506     -1.415253
  C      -6.996754     -1.363398      3.078580
  C      -6.257603     -2.110376      4.189907
  C      -7.207821     -2.555465      5.319106
  C      -6.462566     -3.096627      6.545309
  C      -7.182091     -4.137085      7.365407
  C      -7.805754     -5.239434      6.761813
  C      -8.426702     -6.225482      7.523329
  C      -8.445159     -6.155780      8.927975
  C      -9.117344     -7.197153      9.733201
  C      -9.135759     -8.537490      9.307934
  C      -9.760068     -9.523000     10.070990
  C     -10.382432     -9.189218     11.277208
  C     -10.372716     -7.862465     11.711178
  C      -9.747901     -6.877786     10.948190
  C      -7.805296     -5.061279      9.532925
  C      -7.190494     -4.073287      8.765941
  C      -1.184070     -5.494875      6.794056
  C      -2.550912     -4.815307      6.911716
  C      -3.328431     -5.164649      8.206816
  C      -3.098425     -6.552041      8.832123
  C      -4.058469     -6.808501      9.966958
  C      -4.040025     -6.015116     11.124405
  C      -4.958071     -6.219046     12.151187
  C      -5.927000     -7.235421     12.066795
  C      -6.911656     -7.443167     13.149430
  C      -7.333507     -8.735121     13.505198
  C      -8.271075     -8.928854     14.518367
  C      -8.810434     -7.833734     15.196521
  C      -8.401766     -6.541966     14.852488
  C      -7.461173     -6.349668     13.841445
  C      -5.932872     -8.039286     10.916523
  C      -5.021110     -7.821972      9.884941
  H       0.153748     -2.859103      2.341476
  H      -0.176779     -1.407024      1.374794
  H      -0.550956     -3.006568      0.707192
  H      -1.896036     -1.561794      3.061936
  H      -3.980087     -1.784220      1.774077
  H      -3.108525     -2.491876      0.410266
  H      -1.854072     -0.379142      0.060687
  H      -2.549053      0.310061      1.538342
  H      -4.789447      1.233388      1.555651
  H      -6.803387      1.936492      0.309650
  H      -6.463843      1.538819     -4.150414
  H      -8.493924      2.207326     -5.395625
  H     -10.684778      2.394708     -4.218452
  H     -10.819004      1.890259     -1.781706
  H      -8.795139      1.190197     -0.541713
  H      -5.408381     -0.216735     -3.148864
  H      -3.381216     -0.889675     -1.911671
  H      -7.857644     -1.933442      2.702373
  H      -6.330664     -1.133532      2.235623
  H      -7.380858     -0.412974      3.473932
  H      -5.519436     -1.417443      4.620755
  H      -7.901423     -3.311277      4.921631
  H      -7.832963     -1.696029      5.605105
  H      -6.155986     -2.263812      7.196734
  H      -5.521254     -3.565460      6.188621
  H      -7.823578     -5.326077      5.672312
  H      -8.931267     -7.051498      7.019406
  H      -8.627790     -8.815940      8.382543
  H      -9.751389    -10.559062      9.727392
  H     -10.866723     -9.960270     11.878482
  H     -10.847353     -7.593258     12.655968
  H      -9.759778     -5.842609     11.293100
  H      -7.766165     -4.997678     10.621471
  H      -6.694660     -3.237476      9.265723
  H      -0.659017     -5.136569      5.896998
  H      -0.568217     -5.250216      7.671556
  H      -1.257359     -6.589399      6.740860
  H      -2.370348     -3.734624      6.938594
  H      -3.064122     -4.408555      8.962416
  H      -4.404222     -5.026031      8.015861
  H      -2.060854     -6.619440      9.197628
  H      -3.214543     -7.348164      8.082031
  H      -3.287373     -5.229754     11.231826
  H      -4.906688     -5.598246     13.047481
  H      -6.910825     -9.598672     12.990122
  H      -8.580322     -9.941643     14.783345
  H      -9.543257     -7.987061     15.990195
  H      -8.821554     -5.678583     15.371563
  H      -7.163905     -5.335554     13.564018
  H      -6.690185     -8.817040     10.810382
  H      -5.065704     -8.449622      8.991008
  N      -3.063503     -2.030585      5.305027
  H      -3.571861     -1.531260      6.041565
  H      -2.123185     -1.630023      5.229221
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898880276010
  N      -2.397749     -3.563440      2.850570
  C      -2.201471     -4.747141      2.008922
  C      -2.881576     -5.952091      2.642131
  N      -4.168035     -5.528778      3.243356
  C      -5.203987     -5.189071      2.238357
  C      -6.206498     -4.245280      2.880269
  N      -5.475090     -3.283574      3.704317
  Mo     -3.660947     -3.620275      4.345555
  N      -3.363929     -5.035452      5.691137
  C      -3.804172     -6.412609      5.490456
  C      -4.677486     -6.486189      4.251062
  H      -4.389244     -6.766820      6.355378
  H      -2.932292     -7.085924      5.404006
  H      -5.700628     -6.180026      4.504839
  H      -4.717436     -7.508485      3.837952
  H      -6.769407     -3.733137      2.083816
  H      -6.950867     -4.799070      3.481155
  H      -4.707258     -4.681135      1.401863
  H      -5.686870     -6.102031      1.850538
  H      -1.130138     -4.972363      1.880075
  H      -2.602559     -4.557102      0.996362
  H      -2.258750     -6.339899      3.458697
  H      -3.031656     -6.761959      1.907942
  C      -0.554829     -2.388888      1.628144
  C      -1.951919     -2.285400      2.240352
  C      -3.015085     -1.777162      1.253069
  C      -2.760886     -0.363921      0.708834
  C      -3.952091      0.121434     -0.076549
  C      -4.951475      0.893009      0.530752
  C      -6.091031      1.279956     -0.172384
  C      -6.275548      0.905927     -1.514278
  C      -7.485320      1.312724     -2.262984
  C      -7.418511      1.613706     -3.634293
  C      -8.559113      1.995319     -4.339874
  C      -9.792279      2.084474     -3.690091
  C      -9.874170      1.789166     -2.327588
  C      -8.733239      1.407551     -1.622175
  C      -5.267654      0.137021     -2.123383
  C      -4.129712     -0.245778     -1.417490
  C      -6.999272     -1.379182      3.094304
  C      -6.255504     -2.123524      4.204637
  C      -7.202851     -2.569146      5.335215
  C      -6.456542     -3.109973      6.561232
  C      -7.179025     -4.148068      7.381238
  C      -7.800497     -5.252232      6.778328
  C      -8.429047     -6.233676      7.540022
  C      -8.457716     -6.157039      8.944145
  C      -9.140822     -7.190745      9.750252
  C      -9.165770     -8.533487      9.332709
  C      -9.801556     -9.510162     10.097796
  C     -10.428889     -9.165104     11.298261
  C     -10.412997     -7.835891     11.724405
  C      -9.776501     -6.860322     10.959606
  C      -7.819007     -5.061207      9.548402
  C      -7.196818     -4.077964      8.781206
  C      -1.163104     -5.500288      6.790733
  C      -2.531550     -4.823752      6.907785
  C      -3.308920     -5.175795      8.202261
  C      -3.078646     -6.562793      8.828265
  C      -4.041297     -6.816969      9.961297
  C      -4.014541     -6.031586     11.123931
  C      -4.937210     -6.230670     12.147491
  C      -5.918769     -7.234183     12.054360
  C      -6.909490     -7.437673     13.132557
  C      -7.347294     -8.727079     13.477835
  C      -8.288977     -8.916981     14.488183
  C      -8.816839     -7.820465     15.172854
  C      -8.392505     -6.531179     14.838990
  C      -7.447421     -6.342834     13.831368
  C      -5.932444     -8.030486     10.899300
  C      -5.016277     -7.817832      9.870769
  H       0.152154     -2.841490      2.337944
  H      -0.184404     -1.385337      1.379746
  H      -0.551697     -2.982208      0.702535
  H      -1.902658     -1.554817      3.064251
  H      -3.987073     -1.782022      1.771881
  H      -3.107380     -2.478711      0.407317
  H      -1.862178     -0.356683      0.073538
  H      -2.568523      0.320892      1.550957
  H      -4.826848      1.209595      1.569657
  H      -6.837956      1.908557      0.315702
  H      -6.455755      1.573046     -4.146357
  H      -8.482486      2.233844     -5.401836
  H     -10.684712      2.384018     -4.241748
  H     -10.834439      1.849266     -1.812448
  H      -8.813255      1.156412     -0.563072
  H      -5.388871     -0.178827     -3.160927
  H      -3.363832     -0.845876     -1.915850
  H      -7.861325     -1.950658      2.722551
  H      -6.336429     -1.151083      2.248333
  H      -7.381921     -0.428127      3.489237
  H      -5.517295     -1.428826      4.632566
  H      -7.896223     -3.325795      4.937868
  H      -7.829228     -1.710631      5.621839
  H      -6.149279     -2.276660      7.212106
  H      -5.515053     -3.578690      6.205226
  H      -7.812219     -5.343900      5.689266
  H      -8.932903     -7.060637      7.036577
  H      -8.653999     -8.820315      8.412006
  H      -9.798440    -10.548271      9.760646
  H     -10.921438     -9.929268     11.901434
  H     -10.891508     -7.557670     12.664453
  H      -9.783921     -5.822937     11.297526
  H      -7.788435     -4.991551     10.636853
  H      -6.703450     -3.240252      9.280615
  H      -0.638072     -5.140967      5.894080
  H      -0.548409     -5.254699      7.668926
  H      -1.233783     -6.595035      6.737404
  H      -2.353196     -3.742721      6.936099
  H      -3.046119     -4.419466      8.958361
  H      -4.384776     -5.037869      8.010987
  H      -2.041492     -6.630108      9.195354
  H      -3.193386     -7.360342      8.079370
  H      -3.253094     -5.255389     11.237005
  H      -4.879935     -5.616639     13.048266
  H      -6.932518     -9.591626     12.957861
  H      -8.610130     -9.927973     14.745585
  H      -9.553508     -7.970520     15.963649
  H      -8.804135     -5.666548     15.362467
  H      -7.136654     -5.330692     13.563766
  H      -6.698875     -8.798342     10.786365
  H      -5.066623     -8.439139      8.972455
  N      -3.057529     -2.037806      5.310522
  H      -3.565930     -1.543297      6.049949
  H      -2.119507     -1.632465      5.234218
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898941216829
  N      -2.389631     -3.557996      2.830321
  C      -2.202006     -4.731275      1.972389
  C      -2.858549     -5.948007      2.607966
  N      -4.136035     -5.540888      3.239163
  C      -5.195347     -5.202579      2.258632
  C      -6.194959     -4.274594      2.928072
  N      -5.456434     -3.309552      3.742516
  Mo     -3.627187     -3.636913      4.346668
  N      -3.303299     -5.056171      5.682835
  C      -3.719072     -6.438989      5.470598
  C      -4.615192     -6.511979      4.248369
  H      -4.279100     -6.819181      6.340884
  H      -2.835363     -7.092535      5.355645
  H      -5.636185     -6.219597      4.525399
  H      -4.651804     -7.531155      3.827412
  H      -6.780255     -3.764284      2.147177
  H      -6.919569     -4.840076      3.541544
  H      -4.720910     -4.681335      1.417517
  H      -5.676811     -6.116222      1.870649
  H      -1.131741     -4.945493      1.818393
  H      -2.626452     -4.535164      0.970710
  H      -2.216608     -6.337180      3.408484
  H      -3.015898     -6.752523      1.869689
  C      -0.564653     -2.362247      1.601774
  C      -1.957784     -2.272279      2.226147
  C      -3.031557     -1.764069      1.250110
  C      -2.787508     -0.345838      0.713888
  C      -3.980508      0.135585     -0.071709
  C      -4.992852      0.886926      0.540692
  C      -6.132455      1.270567     -0.164057
  C      -6.304238      0.913703     -1.512797
  C      -7.512861      1.318777     -2.264259
  C      -7.440138      1.633313     -3.632037
  C      -8.579488      2.010196     -4.342241
  C      -9.817737      2.080563     -3.700866
  C      -9.905938      1.772053     -2.341595
  C      -8.766608      1.394988     -1.631811
  C      -5.283560      0.164955     -2.126074
  C      -4.145581     -0.214368     -1.418799
  C      -6.992665     -1.410117      3.145833
  C      -6.234760     -2.150876      4.249361
  C      -7.170902     -2.597357      5.388225
  C      -6.418849     -3.140220      6.610528
  C      -7.148019     -4.176162      7.427251
  C      -7.754313     -5.287491      6.821216
  C      -8.402765     -6.260700      7.577210
  C      -8.468963     -6.167474      8.978891
  C      -9.179865     -7.187185      9.779235
  C      -9.206787     -8.535207      9.378283
  C      -9.876060     -9.495248     10.136279
  C     -10.535290     -9.127789     11.312166
  C     -10.517830     -7.793173     11.722052
  C      -9.847116     -6.834957     10.965109
  C      -7.842385     -5.066157      9.587139
  C      -7.198830     -4.092192      8.825344
  C      -1.106319     -5.515732      6.793155
  C      -2.475969     -4.840408      6.901859
  C      -3.259247     -5.191117      8.193180
  C      -3.029612     -6.573658      8.828813
  C      -4.006437     -6.822611      9.951046
  C      -3.985051     -6.040334     11.115648
  C      -4.923870     -6.229941     12.126100
  C      -5.916945     -7.219711     12.016743
  C      -6.927773     -7.411925     13.078707
  C      -7.385799     -8.695990     13.416818
  C      -8.342522     -8.874305     14.415404
  C      -8.865761     -7.771526     15.094106
  C      -8.421082     -6.487859     14.767456
  C      -7.460538     -6.311171     13.772194
  C      -5.925198     -8.013939     10.860155
  C      -4.992127     -7.811287      9.844744
  H       0.150771     -2.817920      2.301232
  H      -0.202296     -1.354008      1.360851
  H      -0.566440     -2.946160      0.669896
  H      -1.905696     -1.547033      3.054585
  H      -4.000909     -1.777274      1.773767
  H      -3.122755     -2.460744      0.400083
  H      -1.888043     -0.328725      0.079945
  H      -2.601803      0.335725      1.560336
  H      -4.878098      1.190013      1.585069
  H      -6.888873      1.884766      0.327906
  H      -6.473534      1.607372     -4.137110
  H      -8.498175      2.258439     -5.401616
  H     -10.709050      2.375997     -4.256466
  H     -10.870364      1.817327     -1.833209
  H      -8.851130      1.132640     -0.575801
  H      -5.395120     -0.138671     -3.168478
  H      -3.369385     -0.798209     -1.920698
  H      -7.859145     -1.983545      2.787529
  H      -6.340921     -1.185962      2.290123
  H      -7.369689     -0.457785      3.543203
  H      -5.494523     -1.453419      4.669548
  H      -7.866564     -3.354297      4.994335
  H      -7.796524     -1.739782      5.680270
  H      -6.111165     -2.308164      7.263405
  H      -5.477819     -3.606624      6.252250
  H      -7.741701     -5.390105      5.733181
  H      -8.895986     -7.092585      7.070283
  H      -8.671889     -8.838397      8.476095
  H      -9.876340    -10.537614      9.812269
  H     -11.053993     -9.878808     11.909397
  H     -11.022605     -7.496448     12.641989
  H      -9.855247     -5.792644     11.287314
  H      -7.839984     -4.983602     10.675145
  H      -6.717808     -3.249073      9.328063
  H      -0.578215     -5.162081      5.896193
  H      -0.495492     -5.264542      7.672114
  H      -1.176603     -6.610604      6.746380
  H      -2.298712     -3.759390      6.929423
  H      -3.004296     -4.429786      8.947002
  H      -4.334036     -5.058386      7.994325
  H      -1.996716     -6.634516      9.208582
  H      -3.131762     -7.377424      8.084717
  H      -3.216298     -5.273076     11.239524
  H      -4.871744     -5.619205     13.029751
  H      -6.971553     -9.565280     12.903041
  H      -8.678936     -9.881418     14.667918
  H      -9.615653     -7.911752     15.874436
  H      -8.829873     -5.618433     15.285566
  H      -7.131937     -5.303483     13.512703
  H      -6.700065     -8.771464     10.734586
  H      -5.037613     -8.429260      8.943545
  N      -3.025229     -2.055302      5.314396
  H      -3.531561     -1.566558      6.059227
  H      -2.089038     -1.646294      5.235868
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.898973524428
  N      -2.386267     -3.557772      2.825176
  C      -2.201573     -4.728886      1.963715
  C      -2.856437     -5.947022      2.598085
  N      -4.131859     -5.541218      3.234340
  C      -5.193337     -5.199143      2.257772
  C      -6.190779     -4.273034      2.932480
  N      -5.449512     -3.308506      3.745328
  Mo     -3.619271     -3.640135      4.345167
  N      -3.297164     -5.061821      5.679837
  C      -3.708747     -6.444878      5.462307
  C      -4.608710     -6.514001      4.243057
  H      -4.265194     -6.831034      6.332269
  H      -2.823319     -7.094899      5.340976
  H      -5.628213     -6.219722      4.524264
  H      -4.649058     -7.532401      3.820608
  H      -6.779611     -3.761730      2.154946
  H      -6.912245     -4.840089      3.548158
  H      -4.720370     -4.674120      1.418287
  H      -5.676094     -6.110574      1.866722
  H      -1.131907     -4.942901      1.806020
  H      -2.629060     -4.530558      0.963755
  H      -2.212251     -6.339581      3.395271
  H      -3.015985     -6.748794      1.857394
  C      -0.562830     -2.356861      1.600370
  C      -1.957278     -2.270600      2.222802
  C      -3.030282     -1.763196      1.245360
  C      -2.792065     -0.339659      0.719996
  C      -3.984293      0.141406     -0.066740
  C      -5.006404      0.876685      0.549154
  C      -6.146294      1.257599     -0.156483
  C      -6.308832      0.914408     -1.510075
  C      -7.518713      1.314202     -2.262055
  C      -7.444756      1.643287     -3.626667
  C      -8.585570      2.014664     -4.337452
  C      -9.826819      2.065225     -3.699844
  C      -9.916232      1.742333     -2.343728
  C      -8.775448      1.370850     -1.633488
  C      -5.278173      0.182741     -2.126922
  C      -4.139891     -0.194250     -1.418588
  C      -6.989620     -1.410416      3.152918
  C      -6.226859     -2.150082      4.253961
  C      -7.160369     -2.596629      5.395714
  C      -6.407919     -3.141264      6.617003
  C      -7.140443     -4.175610      7.433346
  C      -7.740791     -5.289802      6.826681
  C      -8.393445     -6.261336      7.580937
  C      -8.470102     -6.164211      8.981725
  C      -9.184643     -7.182687      9.780468
  C      -9.210474     -8.531461      9.381723
  C      -9.885146     -9.489904     10.137200
  C     -10.550325     -9.120071     11.308466
  C     -10.533808     -7.784688     11.716786
  C      -9.858176     -6.828163     10.962040
  C      -7.848884     -5.060218      9.590965
  C      -7.200831     -4.087909      8.830833
  C      -1.102507     -5.520122      6.795292
  C      -2.473447     -4.846933      6.901603
  C      -3.258957     -5.201744      8.190536
  C      -3.026737     -6.583201      8.827207
  C      -4.003451     -6.831106      9.950009
  C      -3.977801     -6.051037     11.115708
  C      -4.917177     -6.237661     12.126150
  C      -5.915243     -7.221600     12.015119
  C      -6.928444     -7.408082     13.075893
  C      -7.394274     -8.689447     13.414031
  C      -8.354488     -8.861327     14.410185
  C      -8.873158     -7.754816     15.086870
  C      -8.419914     -6.474134     14.760893
  C      -7.455978     -6.303802     13.767628
  C      -5.927540     -8.014819     10.857630
  C      -4.993312     -7.815357      9.842508
  H       0.152619     -2.811092      2.300351
  H      -0.202537     -1.347996      1.359756
  H      -0.563222     -2.940867      0.668740
  H      -1.908426     -1.545765      3.051697
  H      -4.001946     -1.785210      1.764506
  H      -3.113363     -2.454276      0.390051
  H      -1.890407     -0.313631      0.089540
  H      -2.613498      0.336311      1.572414
  H      -4.899420      1.168517      1.597426
  H      -6.910782      1.858155      0.339626
  H      -6.476108      1.633191     -4.128731
  H      -8.503244      2.274135     -5.394214
  H     -10.719296      2.356189     -4.255944
  H     -10.882811      1.772118     -1.838280
  H      -8.861045      1.097378     -0.580240
  H      -5.381816     -0.110839     -3.172981
  H      -3.356347     -0.765357     -1.923609
  H      -7.858489     -1.983977      2.800327
  H      -6.341990     -1.188790      2.293303
  H      -7.363884     -0.457333      3.550979
  H      -5.486083     -1.451739      4.671669
  H      -7.857669     -3.352295      5.002465
  H      -7.784428     -1.738557      5.689874
  H      -6.098033     -2.310579      7.270452
  H      -5.468848     -3.610950      6.258582
  H      -7.720314     -5.395969      5.739003
  H      -8.881623     -7.095402      7.072785
  H      -8.671389     -8.836596      8.482825
  H      -9.885286    -10.532891      9.814583
  H     -11.072984     -9.870103     11.903659
  H     -11.043623     -7.485460     12.633043
  H      -9.868011     -5.785179     11.282296
  H      -7.853647     -4.974105     10.678708
  H      -6.724029     -3.243125      9.334676
  H      -0.572657     -5.165094      5.899864
  H      -0.494038     -5.269418      7.676008
  H      -1.172662     -6.614969      6.746914
  H      -2.298421     -3.765680      6.932153
  H      -3.007678     -4.440076      8.945190
  H      -4.333490     -5.072190      7.989128
  H      -1.993986     -6.641445      9.207225
  H      -3.127601     -7.388584      8.084781
  H      -3.204763     -5.288347     11.240129
  H      -4.862832     -5.629024     13.030878
  H      -6.982988     -9.561273     12.901755
  H      -8.697329     -9.866389     14.662346
  H      -9.626350     -7.889440     15.865018
  H      -8.824805     -5.602121     15.277906
  H      -7.120586     -5.298149     13.508299
  H      -6.705995     -8.768388     10.731615
  H      -5.040886     -8.431639      8.940586
  N      -3.018228     -2.061269      5.317098
  H      -3.526719     -1.574417      6.061642
  H      -2.080554     -1.654633      5.244160
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899015358843
  N      -2.377771     -3.564306      2.807139
  C      -2.197722     -4.732038      1.939957
  C      -2.840725     -5.954773      2.576830
  N      -4.110897     -5.556710      3.228577
  C      -5.184089     -5.216007      2.264676
  C      -6.177711     -4.295954      2.952914
  N      -5.431625     -3.327178      3.756740
  Mo     -3.594665     -3.655607      4.339564
  N      -3.263086     -5.078001      5.671219
  C      -3.661124     -6.464106      5.449620
  C      -4.572696     -6.534228      4.239756
  H      -4.205983     -6.859986      6.322595
  H      -2.770299     -7.104247      5.316152
  H      -5.589712     -6.242473      4.532853
  H      -4.615353     -7.551884      3.815779
  H      -6.780057     -3.787196      2.184214
  H      -6.887485     -4.867830      3.577719
  H      -4.721847     -4.684749      1.423155
  H      -5.667026     -6.127760      1.874850
  H      -1.128865     -4.941341      1.770273
  H      -2.636494     -4.532365      0.945165
  H      -2.186461     -6.349715      3.364733
  H      -3.005020     -6.753449      1.833718
  C      -0.566816     -2.352229      1.577348
  C      -1.959331     -2.273694      2.205679
  C      -3.037804     -1.766867      1.233932
  C      -2.808382     -0.337358      0.720237
  C      -4.002367      0.145591     -0.062000
  C      -5.031436      0.864286      0.561901
  C      -6.172449      1.247300     -0.140577
  C      -6.329533      0.923573     -1.499630
  C      -7.540397      1.324796     -2.248730
  C      -7.465922      1.675338     -3.608315
  C      -8.607625      2.050252     -4.315646
  C      -9.850769      2.083629     -3.679569
  C      -9.940523      1.739347     -2.328666
  C      -8.798639      1.364616     -1.621891
  C      -5.292117      0.208939     -2.124584
  C      -4.152770     -0.170991     -1.419029
  C      -6.981793     -1.433295      3.173391
  C      -6.207993     -2.169929      4.268734
  C      -7.133497     -2.617367      5.417401
  C      -6.375981     -3.159957      6.636653
  C      -7.111234     -4.193097      7.453319
  C      -7.692737     -5.316759      6.846306
  C      -8.355332     -6.284099      7.596459
  C      -8.461651     -6.173934      8.994181
  C      -9.190118     -7.186404      9.787652
  C      -9.207505     -8.538031      9.399497
  C      -9.899321     -9.490469     10.147212
  C     -10.590010     -9.111561     11.300196
  C     -10.581533     -7.773273     11.698846
  C      -9.889076     -6.822762     10.951616
  C      -7.857164     -5.061708      9.604739
  C      -7.198384     -4.093444      8.848477
  C      -1.077920     -5.527332      6.808801
  C      -2.450924     -4.856524      6.899841
  C      -3.247881     -5.208881      8.182976
  C      -3.010757     -6.582602      8.834321
  C      -3.996281     -6.825538      9.950561
  C      -3.980137     -6.039047     11.111809
  C      -4.927920     -6.219520     12.115490
  C      -5.925902     -7.202520     12.001133
  C      -6.948968     -7.379476     13.054004
  C      -7.426266     -8.656619     13.392634
  C      -8.396826     -8.818138     14.379910
  C      -8.914179     -7.705676     15.048585
  C      -8.449159     -6.429551     14.722701
  C      -7.475515     -6.269217     13.737114
  C      -5.927689     -8.003998     10.848808
  C      -4.984382     -7.811143      9.840839
  H       0.153312     -2.804847      2.273489
  H      -0.211598     -1.341713      1.336538
  H      -0.570000     -2.935246      0.645075
  H      -1.910760     -1.550471      3.036039
  H      -4.008404     -1.798296      1.754792
  H      -3.118946     -2.450702      0.372601
  H      -1.907452     -0.302139      0.089143
  H      -2.632616      0.331463      1.578870
  H      -4.928781      1.142050      1.614216
  H      -6.942342      1.833803      0.363904
  H      -6.496138      1.679802     -4.109060
  H      -8.524781      2.326822     -5.368005
  H     -10.744033      2.377415     -4.232892
  H     -10.908181      1.755900     -1.824219
  H      -8.885201      1.075297     -0.572947
  H      -5.389967     -0.070106     -3.175067
  H      -3.364299     -0.728662     -1.931278
  H      -7.854216     -2.007777      2.830896
  H      -6.342875     -1.213605      2.306798
  H      -7.352826     -0.479834      3.573244
  H      -5.466251     -1.468901      4.679966
  H      -7.831951     -3.374424      5.029437
  H      -7.756748     -1.759610      5.714286
  H      -6.065862     -2.329634      7.290080
  H      -5.438747     -3.631153      6.277132
  H      -7.650790     -5.432075      5.760100
  H      -8.828301     -7.125340      7.086451
  H      -8.650019     -8.850670      8.514717
  H      -9.892954    -10.535858      9.832615
  H     -11.126640     -9.857232     11.888796
  H     -11.111976     -7.466127     12.600784
  H      -9.905741     -5.777573     11.263937
  H      -7.884178     -4.964750     10.691244
  H      -6.735971     -3.241878      9.354097
  H      -0.540814     -5.177124      5.915686
  H      -0.477406     -5.270338      7.692997
  H      -1.147453     -6.622387      6.766415
  H      -2.279635     -3.774862      6.928322
  H      -3.010956     -4.439758      8.934504
  H      -4.321091     -5.090374      7.968688
  H      -1.981500     -6.628438      9.224896
  H      -3.098450     -7.396124      8.099225
  H      -3.206330     -5.277630     11.238279
  H      -4.881511     -5.606751     13.017594
  H      -7.016067     -9.532923     12.886797
  H      -8.749210     -9.819922     14.631512
  H      -9.675699     -7.831745     15.820048
  H      -8.852179     -5.553393     15.234355
  H      -7.132053     -5.266539     13.475647
  H      -6.704374     -8.758889     10.722318
  H      -5.022694     -8.433276      8.942940
  N      -2.997939     -2.076313      5.310734
  H      -3.511266     -1.587020      6.050507
  H      -2.059167     -1.671138      5.241530
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899044020214
  N      -2.366113     -3.569923      2.795577
  C      -2.189903     -4.736961      1.926847
  C      -2.831591     -5.959620      2.564409
  N      -4.097730     -5.561313      3.223741
  C      -5.175342     -5.216361      2.266004
  C      -6.162980     -4.295510      2.961106
  N      -5.411355     -3.327262      3.760736
  Mo     -3.573013     -3.662208      4.335362
  N      -3.243904     -5.086774      5.665392
  C      -3.638002     -6.473448      5.440531
  C      -4.555353     -6.540751      4.235158
  H      -4.178879     -6.872318      6.314637
  H      -2.746396     -7.111198      5.301732
  H      -5.570093     -6.247012      4.534306
  H      -4.602516     -7.557450      3.809397
  H      -6.770222     -3.785678      2.196917
  H      -6.869240     -4.867091      3.590234
  H      -4.715982     -4.683619      1.423787
  H      -5.661936     -6.126245      1.876743
  H      -1.121937     -4.947040      1.752854
  H      -2.632143     -4.535596      0.933903
  H      -2.173788     -6.359064      3.347397
  H      -3.001548     -6.755698      1.819675
  C      -0.564773     -2.352789      1.559320
  C      -1.955537     -2.278150      2.191979
  C      -3.038238     -1.774241      1.223475
  C      -2.816149     -0.341377      0.714976
  C      -4.013773      0.141178     -0.061359
  C      -5.043082      0.853932      0.568701
  C      -6.187359      1.236898     -0.128394
  C      -6.347560      0.919814     -1.488634
  C      -7.561855      1.320850     -2.232113
  C      -7.492262      1.681916     -3.589560
  C      -8.637090      2.058727     -4.290619
  C      -9.878731      2.083516     -3.650440
  C      -9.963475      1.728523     -2.301876
  C      -8.818156      1.352366     -1.601139
  C      -5.309846      0.211578     -2.120230
  C      -4.167393     -0.169047     -1.419654
  C      -6.962260     -1.431488      3.184881
  C      -6.184545     -2.169985      4.276619
  C      -7.107198     -2.616771      5.428362
  C      -6.347820     -3.160704      6.646318
  C      -7.086845     -4.192075      7.462490
  C      -7.653496     -5.322776      6.854721
  C      -8.322250     -6.288217      7.601132
  C      -8.450375     -6.169159      8.996388
  C      -9.185969     -7.180568      9.784558
  C      -9.191463     -8.533941      9.402568
  C      -9.891360     -9.486130     10.143352
  C     -10.602215     -9.105237     11.283524
  C     -10.605344     -7.765174     11.676165
  C      -9.904824     -6.814776     10.935763
  C      -7.860781     -5.049831      9.608211
  C      -7.195172     -4.083388      8.855504
  C      -1.070344     -5.535878      6.823979
  C      -2.443639     -4.864171      6.901913
  C      -3.252467     -5.215886      8.178595
  C      -3.011192     -6.584160      8.840348
  C      -4.001046     -6.824938      9.953327
  C      -3.995165     -6.029978     11.109048
  C      -4.947059     -6.208438     12.109287
  C      -5.939210     -7.197769     11.996913
  C      -6.967806     -7.369747     13.045090
  C      -7.446798     -8.645253     13.388271
  C      -8.424724     -8.801403     14.368707
  C      -8.947814     -7.685375     15.026867
  C      -8.481111     -6.410870     14.696713
  C      -7.500503     -6.255575     13.717279
  C      -5.929509     -8.008672     10.850966
  C      -4.982176     -7.817846      9.846509
  H       0.158737     -2.801825      2.254368
  H      -0.213304     -1.341708      1.314813
  H      -0.569345     -2.938263      0.628555
  H      -1.907659     -1.554579      3.022128
  H      -4.007371     -1.811987      1.746760
  H      -3.119184     -2.454777      0.359367
  H      -1.917447     -0.300549      0.081076
  H      -2.639840      0.323996      1.576247
  H      -4.938116      1.127474      1.621996
  H      -6.957495      1.817800      0.382325
  H      -6.524069      1.693475     -4.093589
  H      -8.557972      2.344302     -5.340925
  H     -10.774523      2.378873     -4.198816
  H     -10.929617      1.738409     -1.794066
  H      -8.901394      1.055135     -0.554032
  H      -5.408816     -0.062202     -3.172085
  H      -3.379220     -0.721909     -1.937570
  H      -7.837791     -2.003581      2.846283
  H      -6.327092     -1.212344      2.315266
  H      -7.330170     -0.477500      3.586765
  H      -5.440627     -1.469576      4.684688
  H      -7.807825     -3.372956      5.043310
  H      -7.728259     -1.757993      5.726999
  H      -6.035947     -2.331566      7.300018
  H      -5.412593     -3.635471      6.286173
  H      -7.593642     -5.444873      5.769916
  H      -8.781739     -7.135877      7.089539
  H      -8.619248     -8.848755      8.527880
  H      -9.875018    -10.532898      9.833577
  H     -11.146002     -9.850710     11.866147
  H     -11.151565     -7.456215     12.568258
  H      -9.930373     -5.768484     11.244123
  H      -7.904532     -4.945525     10.693484
  H      -6.744400     -3.226571      9.362655
  H      -0.525139     -5.187549      5.934941
  H      -0.477257     -5.277589      7.712913
  H      -1.140812     -6.630980      6.782828
  H      -2.273101     -3.782477      6.930891
  H      -3.029251     -4.441554      8.928870
  H      -4.324135     -5.106957      7.952364
  H      -1.984023     -6.621243      9.237322
  H      -3.090263     -7.402817      8.109975
  H      -3.225404     -5.264227     11.233895
  H      -4.909205     -5.588867     13.007015
  H      -7.033550     -9.524186     12.890076
  H      -8.779130     -9.801900     14.622922
  H      -9.714993     -7.807238     15.793272
  H      -8.887951     -5.532258     15.200899
  H      -7.156985     -5.253864     13.450190
  H      -6.701214     -8.769031     10.727048
  H      -5.011466     -8.447408      8.953485
  N      -2.973486     -2.083947      5.305054
  H      -3.490746     -1.587054      6.037158
  H      -2.030366     -1.687253      5.243637
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899077742069
  N      -2.347068     -3.576120      2.772499
  C      -2.176035     -4.738619      1.896990
  C      -2.807642     -5.965809      2.535191
  N      -4.065511     -5.573992      3.214083
  C      -5.157104     -5.225652      2.272788
  C      -6.136227     -4.309393      2.985806
  N      -5.376525     -3.340433      3.777695
  Mo     -3.531374     -3.677869      4.328490
  N      -3.194776     -5.107313      5.651639
  C      -3.575059     -6.496743      5.419142
  C      -4.506048     -6.562458      4.224468
  H      -4.102630     -6.906765      6.296130
  H      -2.678809     -7.124470      5.266201
  H      -5.517993     -6.274856      4.538207
  H      -4.553999     -7.576361      3.792149
  H      -6.756716     -3.799091      2.232601
  H      -6.831523     -4.884740      3.623686
  H      -4.709952     -4.687947      1.427079
  H      -5.647329     -6.134731      1.886259
  H      -1.109341     -4.944513      1.710511
  H      -2.629123     -4.533222      0.909833
  H      -2.138992     -6.370800      3.306165
  H      -2.987351     -6.757034      1.787437
  C      -0.567262     -2.342897      1.523852
  C      -1.953191     -2.279542      2.168129
  C      -3.046982     -1.779776      1.210279
  C      -2.837061     -0.342992      0.707629
  C      -4.041269      0.137730     -0.059200
  C      -5.070328      0.842468      0.579937
  C      -6.218955      1.226453     -0.109405
  C      -6.383692      0.919068     -1.471151
  C      -7.601461      1.323515     -2.207126
  C      -7.536532      1.698508     -3.561161
  C      -8.684126      2.080715     -4.254547
  C      -9.923925      2.096873     -3.610040
  C     -10.003929      1.727674     -2.265036
  C      -8.855520      1.346420     -1.571715
  C      -5.346563      0.218393     -2.112091
  C      -4.199974     -0.163780     -1.418922
  C      -6.931789     -1.443448      3.218761
  C      -6.145896     -2.185138      4.302797
  C      -7.061203     -2.633414      5.459474
  C      -6.296288     -3.179232      6.673896
  C      -7.040279     -4.208694      7.488514
  C      -7.583076     -5.350639      6.880123
  C      -8.266384     -6.310679      7.619650
  C      -8.434299     -6.174265      9.009258
  C      -9.189833     -7.178335      9.787766
  C      -9.180040     -8.535990      9.422066
  C      -9.901066     -9.481207     10.151388
  C     -10.649078     -9.089075     11.264007
  C     -10.666935     -7.744811     11.640485
  C      -9.945085     -6.801191     10.911634
  C      -7.867537     -5.044560      9.622510
  C      -7.186464     -4.083566      8.876400
  C      -1.042831     -5.554293      6.848885
  C      -2.416479     -4.881427      6.901897
  C      -3.247604     -5.229528      8.166421
  C      -3.001631     -6.586567      8.849788
  C      -4.002342     -6.820336      9.954350
  C      -4.016610     -6.008876     11.098680
  C      -4.979546     -6.180124     12.089493
  C      -5.963521     -7.178421     11.979109
  C      -7.005267     -7.339706     13.015784
  C      -7.490617     -8.611109     13.365339
  C      -8.480489     -8.756570     14.335188
  C      -9.009087     -7.634037     14.977455
  C      -8.536741     -6.363356     14.640639
  C      -7.545094     -6.218436     13.670914
  C      -5.931685     -8.006851     10.846178
  C      -4.973549     -7.823360      9.850948
  H       0.164522     -2.788510      2.212294
  H      -0.224135     -1.329236      1.278274
  H      -0.575171     -2.926738      0.592252
  H      -1.904422     -1.558420      3.000207
  H      -4.011488     -1.826340      1.741391
  H      -3.131560     -2.456049      0.343265
  H      -1.942479     -0.294020      0.068483
  H      -2.658616      0.318703      1.571279
  H      -4.961733      1.109838      1.634436
  H      -6.988656      1.800822      0.409361
  H      -6.570146      1.716679     -4.068492
  H      -8.608655      2.377908     -5.301944
  H     -10.821930      2.396618     -4.152403
  H     -10.968393      1.730697     -1.753736
  H      -8.935459      1.038410     -0.527393
  H      -5.447998     -0.047506     -3.165769
  H      -3.412526     -0.710315     -1.944616
  H      -7.810941     -2.012977      2.885320
  H      -6.303562     -1.221817      2.344764
  H      -7.296199     -0.490205      3.625745
  H      -5.398877     -1.485073      4.705637
  H      -7.764080     -3.389794      5.079234
  H      -7.680622     -1.775006      5.762145
  H      -5.982747     -2.351507      7.328278
  H      -5.362906     -3.655197      6.311407
  H      -7.492688     -5.484383      5.798772
  H      -8.705975     -7.167517      7.106285
  H      -8.580305     -8.860201      8.569460
  H      -9.871470    -10.531377      9.854819
  H     -11.210429     -9.828967     11.837162
  H     -11.242131     -7.427055     12.511206
  H      -9.981849     -5.751806     11.207935
  H      -7.942590     -4.926574     10.704613
  H      -6.755052     -3.218021      9.385250
  H      -0.483017     -5.210565      5.967086
  H      -0.463755     -5.291955      7.745854
  H      -1.113357     -6.649493      6.811875
  H      -2.246564     -3.799753      6.930373
  H      -3.050256     -4.444378      8.912510
  H      -4.315747     -5.137932      7.917779
  H      -1.979273     -6.608442      9.260108
  H      -3.064308     -7.415572      8.129548
  H      -3.253990     -5.235683     11.221633
  H      -4.957556     -5.547023     12.978142
  H      -7.074224     -9.495342     12.879953
  H      -8.840331     -9.753970     14.593622
  H      -9.785009     -7.747819     15.736249
  H      -8.947605     -5.479760     15.132681
  H      -7.198138     -5.219528     13.396899
  H      -6.695591     -8.775411     10.724857
  H      -4.986246     -8.466966      8.967562
  N      -2.927795     -2.100394      5.295676
  H      -3.450402     -1.590281      6.014656
  H      -1.978980     -1.715714      5.245371
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899110088621
  N      -2.327744     -3.584232      2.757046
  C      -2.153200     -4.745998      1.881775
  C      -2.787150     -5.973556      2.516951
  N      -4.042510     -5.581074      3.199924
  C      -5.135515     -5.226087      2.261716
  C      -6.110513     -4.308201      2.978719
  N      -5.348454     -3.341204      3.771314
  Mo     -3.503417     -3.687161      4.318443
  N      -3.176909     -5.120479      5.639416
  C      -3.550160     -6.511066      5.400621
  C      -4.481361     -6.574692      4.205722
  H      -4.076546     -6.925039      6.276401
  H      -2.651857     -7.135520      5.246559
  H      -5.493458     -6.290117      4.520892
  H      -4.527489     -7.586288      3.767970
  H      -6.731529     -3.795612      2.227562
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  C      -6.406455      0.918287     -1.454620
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  C      -7.568174      1.715605     -3.532448
  C      -8.718145      2.107545     -4.216326
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  C      -8.877705      1.352821     -1.538408
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  C      -9.151111     -8.545023      9.413610
  C      -9.873479     -9.492015     10.139098
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  C      -3.281061     -5.243425      8.155692
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  C      -4.055902     -5.985863     11.091644
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  C      -7.033109     -7.315691     13.027506
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  H       0.174594     -2.775970      2.191029
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  H     -11.260622     -7.437576     12.471657
  H      -9.997246     -5.758530     11.175362
  H      -7.962318     -4.917017     10.692124
  H      -6.765870     -3.209230      9.379655
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  H      -0.489317     -5.300240      7.787071
  H      -1.117174     -6.658008      6.839028
  H      -2.259868     -3.810954      6.938157
  H      -3.111230     -4.450101      8.899811
  H      -4.345037     -5.169450      7.884876
  H      -2.008355     -6.604414      9.267389
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  H      -3.303517     -5.200673     11.201453
  H      -5.005065     -5.500445     12.960334
  H      -7.091532     -9.473427     12.923655
  H      -8.858860     -9.715990     14.637542
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  H      -8.990692     -5.435540     15.112707
  H      -7.240987     -5.191211     13.374853
  H      -6.697488     -8.794100     10.767008
  H      -4.990980     -8.496153      9.005881
  N      -2.896732     -2.109897      5.284585
  H      -3.427797     -1.581587      5.983836
  H      -1.941031     -1.740493      5.250970
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899146693671
  N      -2.317307     -3.590852      2.741747
  C      -2.143583     -4.749837      1.863013
  C      -2.769085     -5.980615      2.499906
  N      -4.019884     -5.593426      3.194288
  C      -5.122568     -5.241796      2.265697
  C      -6.094792     -4.326732      2.990211
  N      -5.330919     -3.355178      3.775584
  Mo     -3.481598     -3.697396      4.311214
  N      -3.148028     -5.129928      5.630490
  C      -3.504609     -6.524446      5.387905
  C      -4.444187     -6.593508      4.199752
  H      -4.018344     -6.948949      6.266034
  H      -2.600011     -7.137344      5.224248
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  H      -4.483401     -7.603623      3.758071
  H      -6.724145     -3.818305      2.243301
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  H      -4.684760     -4.705671      1.414257
  H      -5.617504     -6.151067      1.885227
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  H      -2.092337     -6.391242      3.260485
  H      -2.958433     -6.767319      1.749796
  C      -0.565088     -2.339030      1.475570
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  C      -3.052290     -1.798954      1.183957
  C      -2.855950     -0.358184      0.687573
  C      -4.069937      0.124806     -0.062515
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  C      -6.244207      1.221354     -0.082549
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  C      -7.587509      1.738910     -3.513518
  C      -8.738346      2.136230     -4.193021
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  C      -6.100762     -2.205164      4.310510
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  C      -9.144396     -8.538873      9.441444
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  C     -10.706418     -7.728065     11.600929
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  H      -4.968932      1.089737      1.646984
  H      -7.006390      1.795819      0.447204
  H      -6.624543      1.760417     -4.026525
  H      -8.668608      2.450013     -5.236071
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  H     -11.007982      1.751610     -1.683656
  H      -8.969067      1.034120     -0.481429
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  H      -7.260711     -0.511547      3.643475
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  H      -5.308192     -3.677762      6.319718
  H      -7.365448     -5.541225      5.820382
  H      -8.605468     -7.214046      7.120121
  H      -8.514289     -8.870769      8.613816
  H      -9.820440    -10.534706      9.890993
  H     -11.229421     -9.814281     11.821001
  H     -11.311410     -7.403854     12.449044
  H     -10.034050     -5.734217     11.152380
  H      -8.001039     -4.884996     10.692724
  H      -6.790664     -3.187087      9.378934
  H      -0.455002     -5.208600      6.037043
  H      -0.490979     -5.287730      7.815201
  H      -1.096333     -6.652322      6.862957
  H      -2.259121     -3.812397      6.941516
  H      -3.146903     -4.447756      8.887572
  H      -4.349399     -5.198118      7.859435
  H      -2.006892     -6.587371      9.278950
  H      -3.072883     -7.431639      8.155696
  H      -3.324386     -5.182054     11.196430
  H      -5.032293     -5.481488     12.946299
  H      -7.108186     -9.468573     12.915191
  H      -8.886533     -9.708408     14.617363
  H      -9.851656     -7.691035     15.717544
  H      -9.026263     -5.426508     15.077735
  H      -7.264799     -5.185010     13.353730
  H      -6.686632     -8.805967     10.768055
  H      -4.971949     -8.509710      9.016848
  N      -2.876166     -2.113539      5.269280
  H      -3.413777     -1.569260      5.950657
  H      -1.917088     -1.752331      5.246148
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899199483952
  N      -2.300924     -3.606089      2.720308
  C      -2.123620     -4.762848      1.839877
  C      -2.740045     -5.997003      2.478742
  N      -3.988143     -5.615879      3.181513
  C      -5.098510     -5.270632      2.259288
  C      -6.071831     -4.358591      2.986751
  N      -5.310725     -3.379726      3.765949
  Mo     -3.457590     -3.714303      4.295456
  N      -3.120692     -5.142584      5.616528
  C      -3.453874     -6.542778      5.371244
  C      -4.397725     -6.622418      4.186585
  H      -3.955234     -6.978997      6.250669
  H      -2.540240     -7.140580      5.200879
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  H      -4.424271     -7.631704      3.742232
  H      -6.708000     -3.856879      2.241192
  H      -6.752130     -4.937493      3.637178
  H      -4.668666     -4.737409      1.402076
  H      -5.592766     -6.183171      1.885394
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  H      -2.056743     -6.405073      3.234494
  H      -2.931086     -6.783972      1.729579
  C      -0.563233     -2.347107      1.440573
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  C      -3.053860     -1.813749      1.167656
  C      -2.861278     -0.371298      0.675540
  C      -4.080289      0.119203     -0.062012
  C      -5.090110      0.826025      0.604767
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  C      -6.438768      0.940249     -1.420530
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  C      -8.763034      2.190238     -4.143673
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  C     -10.062694      1.796591     -2.148200
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  C      -5.421686      0.235298     -2.088847
  C      -4.266937     -0.166325     -1.421515
  C      -6.880140     -1.493413      3.221550
  C      -6.085942     -2.233569      4.301620
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  C      -9.134120     -8.551704      9.452452
  C      -9.866004     -9.488278     10.181318
  C     -10.668658     -9.077691     11.249588
  C     -10.728935     -7.723253     11.581367
  C      -9.995739     -6.787897     10.853273
  C      -7.904803     -5.024778      9.602818
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  C      -4.099049     -5.940253     11.083669
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  C      -5.943532     -8.009070     10.897521
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  H       0.186579     -2.777091      2.119275
  H      -0.240788     -1.329021      1.186093
  H      -0.573064     -2.933514      0.510878
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  H      -4.010365     -1.876305      1.711211
  H      -3.141281     -2.485634      0.297718
  H      -1.978029     -0.310367      0.021928
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  H      -4.959438      1.079888      1.660200
  H      -7.002517      1.806290      0.478762
  H      -6.649596      1.801897     -3.991065
  H      -8.697548      2.512649     -5.184344
  H     -10.896220      2.519539     -4.008328
  H     -11.021251      1.792032     -1.626290
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  H      -5.547233     -0.015514     -3.143684
  H      -3.494423     -0.714675     -1.967147
  H      -7.752185     -2.070729      2.883375
  H      -6.254832     -1.257079      2.349384
  H      -7.255896     -0.546741      3.634623
  H      -5.341789     -1.527244      4.700636
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  H      -7.623215     -1.834225      5.761766
  H      -5.910767     -2.393264      7.323618
  H      -5.287191     -3.699719      6.314781
  H      -7.306013     -5.588644      5.825237
  H      -8.560272     -7.254161      7.124062
  H      -8.489976     -8.889301      8.638182
  H      -9.801787    -10.545869      9.919769
  H     -11.238521     -9.809586     11.823926
  H     -11.347447     -7.392885     12.417048
  H     -10.065942     -5.730850     11.113438
  H      -8.042092     -4.871695     10.674148
  H      -6.821421     -3.180351      9.359184
  H      -0.442629     -5.181827      6.083753
  H      -0.514168     -5.252084      7.861029
  H      -1.078238     -6.630232      6.903880
  H      -2.282619     -3.807493      6.944346
  H      -3.225242     -4.437877      8.863370
  H      -4.374832     -5.239551      7.816880
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  H      -3.366792     -5.134441     11.182028
  H      -5.073207     -5.428278     12.929861
  H      -7.115525     -9.441286     12.942499
  H      -8.895972     -9.675771     14.642945
  H      -9.876061     -7.655169     15.721906
  H      -9.065568     -5.390281     15.059589
  H      -7.301322     -5.154768     13.340717
  H      -6.677688     -8.809555     10.799869
  H      -4.961266     -8.521013      9.052355
  N      -2.860458     -2.118525      5.240753
  H      -3.411235     -1.548721      5.889036
  H      -1.896936     -1.769074      5.237776
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899250956610
  N      -2.276247     -3.622323      2.694053
  C      -2.098375     -4.777325      1.811926
  C      -2.706827     -6.012981      2.454475
  N      -3.950790     -5.634887      3.166494
  C      -5.068259     -5.293544      2.251381
  C      -6.040922     -4.383274      2.982458
  N      -5.281132     -3.398143      3.755383
  Mo     -3.424254     -3.728605      4.276386
  N      -3.090639     -5.151227      5.601412
  C      -3.397264     -6.557075      5.352246
  C      -4.346417     -6.646614      4.172087
  H      -3.884496     -7.007017      6.232638
  H      -2.474050     -7.137774      5.172802
  H      -5.363197     -6.399314      4.503132
  H      -4.362419     -7.655423      3.726299
  H      -6.683763     -3.887349      2.238884
  H      -6.713647     -4.964426      3.638599
  H      -4.645117     -4.763199      1.389171
  H      -5.564142     -6.207558      1.882865
  H      -1.031051     -4.967007      1.613721
  H      -2.565633     -4.571776      0.831746
  H      -2.016874     -6.418521      3.205424
  H      -2.900990     -6.800865      1.707330
  C      -0.553067     -2.359288      1.397537
  C      -1.923349     -2.316703      2.075724
  C      -3.046792     -1.830112      1.146167
  C      -2.859900     -0.385074      0.659652
  C      -4.085663      0.112696     -0.062143
  C      -5.084096      0.821489      0.619773
  C      -6.247840      1.232099     -0.028128
  C      -6.455650      0.949228     -1.389128
  C      -7.686646      1.390635     -2.081657
  C      -7.646578      1.808786     -3.423043
  C      -8.805974      2.223575     -4.078001
  C     -10.030782      2.226669     -3.406505
  C     -10.086317      1.813487     -2.073002
  C      -8.926733      1.400322     -1.417835
  C      -5.449905      0.242537     -2.072358
  C      -4.289297     -0.166872     -1.420373
  C      -6.855673     -1.516518      3.210933
  C      -6.060573     -2.254818      4.291501
  C      -6.968158     -2.709694      5.447601
  C      -6.197939     -3.246011      6.665427
  C      -6.956095     -4.261266      7.482208
  C      -7.426844     -5.445724      6.893943
  C      -8.140068     -6.387561      7.629384
  C      -8.409074     -6.188928      8.995640
  C      -9.188928     -7.178154      9.770777
  C      -9.133343     -8.549430      9.461879
  C      -9.868917     -9.479772     10.194485
  C     -10.679150     -9.059710     11.252591
  C     -10.745075     -7.701886     11.570449
  C     -10.008578     -6.772920     10.838325
  C      -7.916266     -5.015481      9.589264
  C      -7.208539     -4.071167      8.845198
  C      -1.045151     -5.494509      6.982823
  C      -2.447080     -4.883165      6.918775
  C      -3.367006     -5.263745      8.111592
  C      -3.061721     -6.560338      8.878734
  C      -4.069021     -6.782867      9.978898
  C      -4.140327     -5.910628     11.075816
  C      -5.109768     -6.071134     12.060782
  C      -6.046785     -7.117796     11.994543
  C      -7.103706     -7.264733     13.018036
  C      -7.566532     -8.532336     13.408203
  C      -8.567553     -8.665465     14.369880
  C      -9.129006     -7.533163     14.963162
  C      -8.680873     -6.264924     14.584306
  C      -7.679795     -6.133501     13.623531
  C      -5.953730     -8.007558     10.913418
  C      -4.987688     -7.837193      9.922815
  H       0.204405     -2.785765      2.069531
  H      -0.236753     -1.340186      1.139914
  H      -0.568919     -2.945648      0.468040
  H      -1.865517     -1.597697      2.908172
  H      -3.999575     -1.897604      1.695241
  H      -3.135677     -2.499643      0.274575
  H      -1.982843     -0.319841     -0.001794
  H      -2.657673      0.263142      1.528467
  H      -4.939500      1.069717      1.674705
  H      -6.994448      1.810776      0.518631
  H      -6.690100      1.833396     -3.947925
  H      -8.750674      2.553829     -5.116707
  H     -10.937763      2.551014     -3.919074
  H     -11.040109      1.804201     -1.542332
  H      -8.984396      1.057345     -0.383055
  H      -5.591362     -0.003508     -3.126236
  H      -3.525044     -0.716525     -1.976146
  H      -7.722822     -2.099239      2.869776
  H      -6.229552     -1.275877      2.340674
  H      -7.237249     -0.572530      3.625113
  H      -5.319413     -1.545696      4.691936
  H      -7.659295     -3.479689      5.069684
  H      -7.603264     -1.861712      5.749664
  H      -5.886238     -2.410332      7.312142
  H      -5.259837     -3.717606      6.309209
  H      -7.251951     -5.625754      5.830287
  H      -8.523629     -7.279364      7.130684
  H      -8.481387     -8.893043      8.656658
  H      -9.802329    -10.539808      9.943199
  H     -11.250552     -9.786474     11.831538
  H     -11.370829     -7.364583     12.397738
  H     -10.083917     -5.713161     11.085494
  H      -8.070682     -4.849491     10.656183
  H      -6.836990     -3.169143      9.337185
  H      -0.435516     -5.133619      6.142661
  H      -0.550406     -5.198066      7.918030
  H      -1.059718     -6.591857      6.952606
  H      -2.322919     -3.795704      6.952752
  H      -3.333742     -4.432087      8.832059
  H      -4.409208     -5.297812      7.761730
  H      -2.048195     -6.507885      9.306419
  H      -3.070358     -7.429415      8.203280
  H      -3.421400     -5.091867     11.165895
  H      -5.126379     -5.385648     12.910573
  H      -7.123004     -9.426484     12.966331
  H      -8.907578     -9.660612     14.662154
  H      -9.911231     -7.638972     15.716598
  H      -9.120112     -5.372077     15.033163
  H      -7.351377     -5.137800     13.321941
  H      -6.674432     -8.821082     10.823088
  H      -4.954874     -8.534733      9.081191
  N      -2.834268     -2.119229      5.203646
  H      -3.399373     -1.517214      5.808696
  H      -1.865624     -1.784747      5.225139
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899297060717
  N      -2.276574     -3.619312      2.701830
  C      -2.100387     -4.776483      1.822187
  C      -2.717625     -6.007216      2.465010
  N      -3.964727     -5.620837      3.167105
  C      -5.073015     -5.276610      2.243308
  C      -6.048620     -4.362697      2.965628
  N      -5.291824     -3.380498      3.744938
  Mo     -3.438585     -3.714338      4.276196
  N      -3.120589     -5.133979      5.606707
  C      -3.429988     -6.539123      5.359278
  C      -4.372243     -6.627398      4.173693
  H      -3.922421     -6.987584      6.237547
  H      -2.507421     -7.122262      5.183767
  H      -5.390484     -6.374273      4.496084
  H      -4.389274     -7.638234      3.732366
  H      -6.683211     -3.864434      2.216435
  H      -6.728151     -4.942507      3.616003
  H      -4.640542     -4.748241      1.384530
  H      -5.570177     -6.188055      1.870228
  H      -1.032979     -4.971662      1.630377
  H      -2.561843     -4.571556      0.839091
  H      -2.034369     -6.411305      3.223113
  H      -2.908716     -6.797665      1.719887
  C      -0.538020     -2.370848      1.408467
  C      -1.909611     -2.317382      2.082878
  C      -3.027452     -1.825657      1.149030
  C      -2.833679     -0.382880      0.658076
  C      -4.057466      0.116174     -0.066245
  C      -5.053216      0.831760      0.612769
  C      -6.218615      1.237115     -0.035290
  C      -6.431111      0.941728     -1.393274
  C      -7.666188      1.371796     -2.085095
  C      -7.634613      1.775881     -3.431208
  C      -8.799026      2.178049     -4.085260
  C     -10.020570      2.183064     -3.407815
  C     -10.067605      1.784357     -2.069352
  C      -8.903410      1.383736     -1.415437
  C      -5.427208      0.230172     -2.073699
  C      -4.264729     -0.174102     -1.421712
  C      -6.856737     -1.493434      3.189528
  C      -6.072937     -2.234964      4.275526
  C      -6.990738     -2.690829      5.423868
  C      -6.230552     -3.227876      6.646559
  C      -6.990438     -4.242371      7.462075
  C      -7.484049     -5.415769      6.871293
  C      -8.189479     -6.359277      7.612283
  C      -8.427607     -6.174476      8.985868
  C      -9.195593     -7.166261      9.769355
  C      -9.160138     -8.534342      9.443121
  C      -9.882903     -9.467799     10.184473
  C     -10.658734     -9.053757     11.268863
  C     -10.706328     -7.698716     11.604212
  C      -9.983806     -6.766917     10.862469
  C      -7.911972     -5.011254      9.581766
  C      -7.212339     -4.065501      8.832560
  C      -1.068574     -5.457150      6.980867
  C      -2.478625     -4.862725      6.924022
  C      -3.391842     -5.260961      8.114474
  C      -3.074909     -6.560265      8.871925
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  C      -4.134366     -5.932177     11.083308
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  C      -8.528546     -8.714587     14.392899
  C      -9.091187     -7.587858     14.996694
  C      -8.651236     -6.315471     14.623013
  C      -7.657948     -6.173921     13.655277
  C      -5.959985     -8.017457     10.910468
  C      -5.000564     -7.840281      9.914029
  H       0.215019     -2.802654      2.081840
  H      -0.214295     -1.353697      1.152053
  H      -0.557001     -2.956623      0.478616
  H      -1.847874     -1.597033      2.914081
  H      -3.982267     -1.886030      1.695082
  H      -3.115502     -2.497862      0.279250
  H      -1.955942     -0.323123     -0.003036
  H      -2.630414      0.267216      1.525392
  H      -4.904796      1.088144      1.665182
  H      -6.964163      1.820361      0.507977
  H      -6.680039      1.799934     -3.960063
  H      -8.750275      2.496853     -5.127774
  H     -10.931641      2.497202     -3.919408
  H     -11.019022      1.777348     -1.534255
  H      -8.953399      1.052384     -0.376508
  H      -5.573607     -0.025434     -3.124568
  H      -3.501697     -0.728769     -1.974078
  H      -7.721358     -2.075605      2.841269
  H      -6.222485     -1.255131      2.324680
  H      -7.239351     -0.549078      3.601440
  H      -5.333843     -1.529360      4.685699
  H      -7.678376     -3.459498      5.037844
  H      -7.628418     -1.843590      5.722588
  H      -5.919679     -2.392258      7.293687
  H      -5.291515     -3.699668      6.294481
  H      -7.333294     -5.587240      5.802435
  H      -8.591945     -7.242320      7.112777
  H      -8.533004     -8.872536      8.616514
  H      -9.833982    -10.525601      9.918601
  H     -11.218185     -9.783406     11.855797
  H     -11.306299     -7.365689     12.451791
  H     -10.045088     -5.709153     11.122357
  H      -8.040618     -4.855925     10.653724
  H      -6.821468     -3.171897      9.325149
  H      -0.467642     -5.084623      6.139467
  H      -0.573799     -5.158621      7.915642
  H      -1.070528     -6.554749      6.945170
  H      -2.366558     -3.774032      6.963372
  H      -3.367787     -4.433381      8.840400
  H      -4.434569     -5.302976      7.764594
  H      -2.059080     -6.506143      9.293957
  H      -3.084019     -7.425806      8.191926
  H      -3.410496     -5.118332     11.177844
  H      -5.101747     -5.425289     12.933283
  H      -7.090578     -9.460446     12.973651
  H      -8.860424     -9.713400     14.682506
  H      -9.867593     -7.701387     15.754990
  H      -9.090595     -5.426923     15.080581
  H      -7.335768     -5.174656     13.358323
  H      -6.685601     -8.825931     10.814632
  H      -4.978801     -8.526486      9.062992
  N      -2.847477     -2.101955      5.196515
  H      -3.415985     -1.488930      5.787452
  H      -1.877280     -1.772194      5.224198
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899382842035
  N      -2.248829     -3.626774      2.681915
  C      -2.083442     -4.781903      1.797765
  C      -2.695860     -6.012404      2.444041
  N      -3.933969     -5.624656      3.160939
  C      -5.050827     -5.274558      2.250121
  C      -6.017983     -4.362941      2.986091
  N      -5.254289     -3.381868      3.760903
  Mo     -3.395648     -3.720029      4.268973
  N      -3.082898     -5.140066      5.599345
  C      -3.378253     -6.546539      5.345636
  C      -4.331920     -6.633962      4.169666
  H      -3.858468     -7.004692      6.225323
  H      -2.452091     -7.119602      5.157005
  H      -5.346701     -6.379777      4.502627
  H      -4.354130     -7.644472      3.727521
  H      -6.661672     -3.862390      2.246120
  H      -6.689307     -4.946120      3.642024
  H      -4.625587     -4.740986      1.390812
  H      -5.552879     -6.182765      1.876037
  H      -1.018396     -4.977646      1.594070
  H      -2.555097     -4.574201      0.820094
  H      -2.005185     -6.421290      3.193257
  H      -2.897677     -6.800073      1.698707
  C      -0.527382     -2.375457      1.369252
  C      -1.891074     -2.323875      2.059293
  C      -3.019621     -1.833192      1.138026
  C      -2.833510     -0.390207      0.643814
  C      -4.066250      0.107109     -0.065748
  C      -5.053374      0.824392      0.624046
  C      -6.227528      1.226803     -0.009490
  C      -6.458625      0.926797     -1.363592
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  C      -7.692236      1.749012     -3.389137
  C      -8.866024      2.148107     -4.027785
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  C     -10.104164      1.765503     -1.990719
  C      -8.930489      1.367935     -1.352309
  C      -5.463126      0.214370     -2.055188
  C      -4.291579     -0.187307     -1.417533
  C      -6.814101     -1.487516      3.212385
  C      -6.031575     -2.235574      4.295259
  C      -6.952362     -2.692824      5.441203
  C      -6.197726     -3.231684      6.666402
  C      -6.967601     -4.243141      7.476795
  C      -7.452845     -5.417740      6.881902
  C      -8.168387     -6.359378      7.614450
  C      -8.427400     -6.171881      8.983931
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  C      -9.172493     -8.528905      9.435334
  C      -9.910112     -9.459489     10.166068
  C     -10.700797     -9.041634     11.237300
  C     -10.749765     -7.685677     11.569794
  C     -10.013725     -6.756762     10.837461
  C      -7.919387     -5.007368      9.585213
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  C      -1.051919     -5.442533      7.006981
  C      -2.467205     -4.862370      6.928234
  C      -3.395901     -5.271884      8.102929
  C      -3.070983     -6.560709      8.875898
  C      -4.080077     -6.788799      9.973766
  C      -4.146460     -5.924353     11.076584
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  C      -7.570218     -8.548870     13.401022
  C      -8.571504     -8.686024     14.360836
  C      -9.140530     -7.555269     14.952229
  C      -8.696637     -6.285513     14.575870
  C      -7.693838     -6.149942     13.616656
  C      -5.973126     -8.008337     10.896865
  C      -5.005585     -7.836210      9.907665
  H       0.233324     -2.808292      2.033481
  H      -0.207199     -1.357239      1.111427
  H      -0.557260     -2.959268      0.438274
  H      -1.820664     -1.604169      2.890381
  H      -3.968005     -1.893531      1.695085
  H      -3.117473     -2.505697      0.269406
  H      -1.964482     -0.330651     -0.028805
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  H      -4.890226      1.085224      1.673137
  H      -6.966131      1.810704      0.542631
  H      -6.745529      1.770689     -3.932475
  H      -8.832911      2.461866     -5.072496
  H     -10.995919      2.469499     -3.831209
  H     -11.047417      1.762608     -1.441203
  H      -8.964582      1.042100     -0.310954
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  H      -3.535386     -0.742714     -1.978511
  H      -7.682932     -2.064772      2.866046
  H      -6.180861     -1.251952      2.345999
  H      -7.191001     -0.542134      3.626692
  H      -5.290075     -1.534260      4.708021
  H      -7.639203     -3.460359      5.052750
  H      -7.590544     -1.845752      5.738998
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  H      -5.259540     -3.706074      6.317047
  H      -7.286833     -5.592065      5.815401
  H      -8.562156     -7.244222      7.110998
  H      -8.534574     -8.870358      8.618445
  H      -9.861125    -10.518078      9.902582
  H     -11.271497     -9.769490     11.815966
  H     -11.361924     -7.348683     12.406953
  H     -10.075683     -5.698417     11.095215
  H      -8.063159     -4.849371     10.655008
  H      -6.823091     -3.169539      9.341058
  H      -0.442948     -5.064050      6.173766
  H      -0.573673     -5.137979      7.948772
  H      -1.043160     -6.540396      6.971878
  H      -2.367602     -3.772677      6.970199
  H      -3.401731     -4.440601      8.825196
  H      -4.431240     -5.334196      7.732912
  H      -2.059811     -6.491610      9.307477
  H      -3.064891     -7.433818      8.205459
  H      -3.421108     -5.112227     11.173907
  H      -5.130156     -5.408972     12.916713
  H      -7.119465     -9.440546     12.960474
  H      -8.906049     -9.683268     14.652560
  H      -9.925167     -7.663383     15.702853
  H      -9.139729     -5.394297     15.024760
  H      -7.369919     -5.152120     13.314888
  H      -6.698168     -8.816630     10.798852
  H      -4.976869     -8.525451      9.059565
  N      -2.797241     -2.104301      5.176254
  H      -3.369773     -1.464097      5.733509
  H      -1.821186     -1.794696      5.225987
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899485974168
  N      -2.222790     -3.641444      2.668768
  C      -2.067569     -4.800300      1.788007
  C      -2.683352     -6.024826      2.440512
  N      -3.915938     -5.628312      3.161419
  C      -5.034957     -5.275644      2.254272
  C      -5.996014     -4.360097      2.992520
  N      -5.228717     -3.376663      3.761289
  Mo     -3.368374     -3.720079      4.259497
  N      -3.071349     -5.130931      5.600998
  C      -3.355298     -6.539349      5.348787
  C      -4.313107     -6.631895      4.177024
  H      -3.831787     -6.998323      6.229725
  H      -2.426212     -7.106891      5.158990
  H      -5.324743     -6.370381      4.513568
  H      -4.342140     -7.645032      3.741170
  H      -6.643956     -3.860689      2.255643
  H      -6.664508     -4.941351      3.653057
  H      -4.610642     -4.741106      1.395075
  H      -5.540168     -6.182151      1.881123
  H      -1.004680     -5.002036      1.578898
  H      -2.543080     -4.593452      0.811956
  H      -1.991383     -6.437497      3.186717
  H      -2.894309     -6.812726      1.697801
  C      -0.511669     -2.401829      1.333870
  C      -1.867876     -2.342312      2.037836
  C      -3.003050     -1.850968      1.125460
  C      -2.816846     -0.411711      0.618910
  C      -4.058860      0.086350     -0.072615
  C      -5.031256      0.812614      0.628385
  C      -6.214317      1.215630      0.012757
  C      -6.470885      0.907606     -1.334789
  C      -7.725851      1.331730     -1.992443
  C      -7.738486      1.719165     -3.344390
  C      -8.921626      2.121545     -3.962630
  C     -10.119589      2.145017     -3.243080
  C     -10.122555      1.762701     -1.899220
  C      -8.938896      1.361874     -1.281061
  C      -5.489765      0.187066     -2.038757
  C      -4.308836     -0.215588     -1.418563
  C      -6.779034     -1.477330      3.202964
  C      -6.005190     -2.228286      4.290917
  C      -6.936838     -2.681413      5.430930
  C      -6.192626     -3.217742      6.663213
  C      -6.968200     -4.228139      7.470848
  C      -7.457031     -5.398229      6.870766
  C      -8.172198     -6.342563      7.599175
  C      -8.428416     -6.163218      8.970172
  C      -9.209728     -7.154894      9.739288
  C      -9.169838     -8.521882      9.411217
  C      -9.908071     -9.457689     10.135494
  C     -10.702412     -9.046541     11.207148
  C     -10.753684     -7.692473     11.545879
  C     -10.017668     -6.758320     10.819379
  C      -7.917460     -5.002893      9.577041
  C      -7.205541     -4.056619      8.841097
  C      -1.055280     -5.396325      7.034725
  C      -2.479475     -4.840678      6.937940
  C      -3.415216     -5.264451      8.102723
  C      -3.076072     -6.544891      8.885369
  C      -4.089325     -6.778076      9.978814
  C      -4.159056     -5.917499     11.084311
  C      -5.134842     -6.081917     12.063703
  C      -6.076491     -7.122180     11.980792
  C      -7.135431     -7.275595     13.001276
  C      -7.591144     -8.546699     13.390904
  C      -8.598237     -8.684071     14.343841
  C      -9.173764     -7.553471     14.930136
  C      -8.730260     -6.283697     14.554694
  C      -7.721887     -6.147124     13.600778
  C      -5.985824     -8.001392     10.889702
  C      -5.015319     -7.824965      9.904818
  H       0.253210     -2.837137      1.992483
  H      -0.189172     -1.385346      1.070500
  H      -0.553885     -2.988088      0.404475
  H      -1.787106     -1.620132      2.865755
  H      -3.944737     -1.902837      1.694902
  H      -3.116938     -2.527740      0.261999
  H      -1.959702     -0.362522     -0.069670
  H      -2.584883      0.241884      1.476300
  H      -4.848448      1.081622      1.672112
  H      -6.940301      1.805500      0.575594
  H      -6.802984      1.730852     -3.907547
  H      -8.906858      2.428250     -5.009874
  H     -11.045588      2.460104     -3.726469
  H     -11.054790      1.771600     -1.331056
  H      -8.955185      1.043658     -0.236983
  H      -5.665892     -0.076930     -3.083068
  H      -3.564958     -0.777316     -1.989790
  H      -7.652429     -2.048145      2.857000
  H      -6.141838     -1.250021      2.337166
  H      -7.150489     -0.527834      3.612545
  H      -5.263700     -1.529905      4.708171
  H      -7.622163     -3.448132      5.039942
  H      -7.575057     -1.831797      5.720169
  H      -5.885120     -2.383708      7.312402
  H      -5.254532     -3.696378      6.320264
  H      -7.292742     -5.568087      5.803156
  H      -8.565739     -7.224546      7.091188
  H      -8.530607     -8.859579      8.593489
  H      -9.855683    -10.515127      9.868098
  H     -11.274416     -9.778888     11.779468
  H     -11.367529     -7.359665     12.383789
  H     -10.080565     -5.701756     11.084580
  H      -8.058383     -4.850766     10.648057
  H      -6.816712     -3.167030      9.343052
  H      -0.443142     -5.006439      6.208752
  H      -0.593454     -5.083316      7.982098
  H      -1.028268     -6.493978      6.999426
  H      -2.401526     -3.749171      6.979183
  H      -3.441589     -4.433502      8.824727
  H      -4.445144     -5.343358      7.720958
  H      -2.069703     -6.457080      9.324663
  H      -3.052342     -7.422275      8.221072
  H      -3.431773     -5.107901     11.186560
  H      -5.154822     -5.407619     12.921389
  H      -7.137170     -9.436992     12.952363
  H      -8.932942     -9.681554     14.633903
  H      -9.963377     -7.661216     15.675664
  H      -9.176505     -5.393364     15.001981
  H      -7.400155     -5.148804     13.295098
  H      -6.710768     -8.809173     10.788064
  H      -4.982208     -8.510769      9.054461
  N      -2.765155     -2.095108      5.146103
  H      -3.341630     -1.426929      5.666621
  H      -1.785066     -1.800219      5.209813
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899581431224
  N      -2.186330     -3.665013      2.652359
  C      -2.037542     -4.830604      1.779864
  C      -2.657010     -6.047174      2.442207
  N      -3.886521     -5.640282      3.161780
  C      -5.005991     -5.291032      2.253662
  C      -5.964782     -4.369392      2.987078
  N      -5.198168     -3.378930      3.748196
  Mo     -3.336768     -3.721553      4.242896
  N      -3.059030     -5.115489      5.602653
  C      -3.324135     -6.528848      5.356982
  C      -4.282590     -6.635383      4.186716
  H      -3.795999     -6.988573      6.239866
  H      -2.388792     -7.086891      5.170450
  H      -5.293501     -6.371076      4.523168
  H      -4.311570     -7.652285      3.759798
  H      -6.615032     -3.875830      2.248350
  H      -6.632107     -4.946285      3.652575
  H      -4.581490     -4.761128      1.391678
  H      -5.512507     -6.198956      1.886180
  H      -0.976125     -5.037978      1.569179
  H      -2.514254     -4.628469      0.803326
  H      -1.965267     -6.458156      3.189477
  H      -2.873758     -6.839564      1.705978
  C      -0.486934     -2.444125      1.285132
  C      -1.832993     -2.371951      2.007518
  C      -2.977131     -1.880137      1.107070
  C      -2.786282     -0.448715      0.579617
  C      -4.041375      0.056158     -0.082272
  C      -4.984895      0.801810      0.637201
  C      -6.181306      1.209952      0.051778
  C      -6.481248      0.888389     -1.283376
  C      -7.751966      1.316524     -1.907381
  C      -7.803458      1.688730     -3.262794
  C      -9.001595      2.095567     -3.848046
  C     -10.176273      2.138530     -3.091727
  C     -10.140566      1.771362     -1.744217
  C      -8.941516      1.366152     -1.158868
  C      -5.528316      0.149600     -2.007218
  C      -4.333881     -0.258446     -1.416872
  C      -6.737821     -1.479296      3.165741
  C      -5.978845     -2.228201      4.265927
  C      -6.925431     -2.672836      5.396888
  C      -6.195664     -3.203737      6.639756
  C      -6.977151     -4.212405      7.444525
  C      -7.468749     -5.379868      6.841454
  C      -8.182649     -6.326563      7.568105
  C      -8.434739     -6.152249      8.940470
  C      -9.212399     -7.147926      9.707533
  C      -9.167069     -8.513537      9.375644
  C      -9.901030     -9.454232     10.097848
  C     -10.696893     -9.049285     11.171884
  C     -10.752217     -7.696897     11.514583
  C     -10.020184     -6.757828     10.790349
  C      -7.922686     -4.993966      9.549856
  C      -7.212104     -4.045261      8.815993
  C      -1.068193     -5.320678      7.076775
  C      -2.504405     -4.803009      6.950205
  C      -3.450405     -5.244489      8.100195
  C      -3.091521     -6.511618      8.896684
  C      -4.107605     -6.752861      9.985725
  C      -4.185559     -5.893881     11.091948
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  C      -7.611871     -8.542202     13.384572
  C      -8.623502     -8.684878     14.331785
  C      -9.211129     -7.557280     14.911911
  C      -8.775294     -6.284942     14.535618
  C      -7.762440     -6.142625     13.587228
  C      -6.001470     -7.987095     10.887142
  C      -5.028494     -7.804168      9.906336
  H       0.283713     -2.881439      1.935830
  H      -0.161535     -1.430839      1.012991
  H      -0.544812     -3.034171      0.359015
  H      -1.737408     -1.645161      2.829563
  H      -3.909359     -1.916601      1.693227
  H      -3.113096     -2.565822      0.253825
  H      -1.947999     -0.418121     -0.132742
  H      -2.522685      0.210752      1.423165
  H      -4.769243      1.081169      1.671937
  H      -6.883906      1.813628      0.629501
  H      -6.886851      1.684826     -3.856060
  H      -9.016977      2.390744     -4.898698
  H     -11.113984      2.457204     -3.549537
  H     -11.054311      1.795802     -1.147330
  H      -8.928065      1.059250     -0.111234
  H      -5.736368     -0.124606     -3.043118
  H      -3.613669     -0.835255     -2.003242
  H      -7.611939     -2.046098      2.815133
  H      -6.091387     -1.260566      2.304759
  H      -7.107968     -0.525007      3.565453
  H      -5.241182     -1.529271      4.689143
  H      -7.607765     -3.440214      5.002529
  H      -7.565182     -1.820167      5.672547
  H      -5.894541     -2.366827      7.287915
  H      -5.255373     -3.684810      6.308246
  H      -7.305706     -5.547448      5.773341
  H      -8.576593     -7.206887      7.057603
  H      -8.527285     -8.847314      8.556399
  H      -9.843420    -10.510532      9.828183
  H     -11.266368     -9.785516     11.741657
  H     -11.365451     -7.368635     12.355010
  H     -10.085664     -5.702756     11.060542
  H      -8.061172     -4.845561     10.621764
  H      -6.820983     -3.158414      9.320951
  H      -0.450768     -4.915244      6.262263
  H      -0.633186     -4.993732      8.032148
  H      -1.011191     -6.417283      7.043876
  H      -2.457116     -3.709398      6.986767
  H      -3.508189     -4.412061      8.818647
  H      -4.471505     -5.349631      7.701890
  H      -2.091146     -6.398383      9.343634
  H      -3.045276     -7.394342      8.240636
  H      -3.461873     -5.081365     11.197056
  H      -5.193498     -5.390646     12.925272
  H      -7.150050     -9.429601     12.948954
  H      -8.952778     -9.684243     14.621803
  H     -10.004380     -7.669077     15.652890
  H      -9.230580     -5.397333     14.978785
  H      -7.447724     -5.142710     13.278756
  H      -6.722471     -8.798266     10.782828
  H      -4.988083     -8.488828      9.055180
  N      -2.733801     -2.078905      5.098054
  H      -3.314624     -1.375651      5.564069
  H      -1.750618     -1.801922      5.187544
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899696904626
  N      -2.130040     -3.704899      2.630189
  C      -1.989315     -4.883088      1.773901
  C      -2.610109     -6.087263      2.455971
  N      -3.837083     -5.666341      3.170867
  C      -4.958201     -5.331046      2.259404
  C      -5.917207     -4.399914      2.980498
  N      -5.154339     -3.393779      3.725858
  Mo     -3.290405     -3.726215      4.217875
  N      -3.030561     -5.088757      5.608651
  C      -3.269395     -6.510468      5.381011
  C      -4.228561     -6.644843      4.213814
  H      -3.733156     -6.967475      6.269249
  H      -2.324856     -7.054675      5.201388
  H      -5.239411     -6.379286      4.549954
  H      -4.253834     -7.668666      3.803766
  H      -6.571247     -3.920572      2.235749
  H      -6.581961     -4.968179      3.655837
  H      -4.535402     -4.812423      1.389697
  H      -5.463509     -6.245208      1.906100
  H      -0.929793     -5.097148      1.560492
  H      -2.469341     -4.692797      0.796463
  H      -1.917807     -6.488452      3.207695
  H      -2.831053     -6.890828      1.733232
  C      -0.449042     -2.517545      1.208591
  C      -1.777535     -2.423300      1.961299
  C      -2.937037     -1.930712      1.081486
  C      -2.737037     -0.516204      0.513191
  C      -4.013205      0.003104     -0.095098
  C      -4.903419      0.781677      0.656094
  C      -6.121749      1.200264      0.125916
  C      -6.498625      0.856796     -1.183721
  C      -7.795592      1.293783     -1.744928
  C      -7.918581      1.637344     -3.103128
  C      -9.141828      2.051738     -3.628084
  C     -10.270642      2.130338     -2.807751
  C     -10.163809      1.791534     -1.456787
  C      -8.939416      1.378635     -0.931666
  C      -5.598092      0.086577     -1.941303
  C      -4.381397     -0.331675     -1.406029
  C      -6.680965     -1.501626      3.095382
  C      -5.944868     -2.239052      4.218747
  C      -6.913422     -2.666106      5.336779
  C      -6.206156     -3.185008      6.597026
  C      -6.995164     -4.192204      7.396810
  C      -7.483548     -5.359728      6.790279
  C      -8.197083     -6.309869      7.513396
  C      -8.451793     -6.137741      8.885758
  C      -9.225758     -7.138972      9.648893
  C      -9.162891     -8.504594      9.320419
  C      -9.892442     -9.450823     10.039274
  C     -10.702889     -9.051561     11.106084
  C     -10.773882     -7.699601     11.444874
  C     -10.044769     -6.754840     10.725098
  C      -7.946260     -4.978294      9.497610
  C      -7.235976     -4.026377      8.767511
  C      -1.070777     -5.206649      7.131152
  C      -2.519966     -4.738940      6.963732
  C      -3.475518     -5.193595      8.100304
  C      -3.098159     -6.444559      8.915137
  C      -4.123288     -6.696888      9.992647
  C      -4.220622     -5.839715     11.098832
  C      -5.210401     -6.018436     12.061407
  C      -6.136978     -7.072412     11.960495
  C      -7.210736     -7.240918     12.962744
  C      -7.648370     -8.519336     13.350718
  C      -8.670150     -8.672035     14.285765
  C      -9.278522     -7.550412     14.855247
  C      -8.854232     -6.273416     14.479887
  C      -7.831557     -6.120826     13.544098
  C      -6.017633     -7.947378     10.869706
  C      -5.035144     -7.755297      9.900800
  H       0.331598     -2.957310      1.845831
  H      -0.119472     -1.510130      0.920500
  H      -0.533017     -3.114854      0.289206
  H      -1.656158     -1.687970      2.772037
  H      -3.851764     -1.936728      1.695658
  H      -3.111326     -2.633803      0.249671
  H      -1.934657     -0.521569     -0.239753
  H      -2.415972      0.154592      1.327312
  H      -4.630762      1.075408      1.673291
  H      -6.781406      1.827804      0.728126
  H      -7.039004      1.604581     -3.748714
  H      -9.212855      2.324450     -4.682582
  H     -11.227732      2.454913     -3.218964
  H     -11.041369      1.843619     -0.809769
  H      -8.871504      1.093272      0.120037
  H      -5.864102     -0.205194     -2.959056
  H      -3.704970     -0.934494     -2.017735
  H      -7.553145     -2.066759      2.737353
  H      -6.019338     -1.296861      2.243027
  H      -7.052314     -0.539642      3.475084
  H      -5.215864     -1.534786      4.648551
  H      -7.592278     -3.435162      4.939232
  H      -7.554264     -1.807423      5.588985
  H      -5.919764     -2.341523      7.243270
  H      -5.259771     -3.665784      6.285580
  H      -7.316905     -5.526429      5.722675
  H      -8.587184     -7.190140      6.999602
  H      -8.512675     -8.834664      8.507603
  H      -9.819516    -10.506819      9.773688
  H     -11.270286     -9.792147     11.671970
  H     -11.396328     -7.375557     12.280266
  H     -10.121967     -5.700295     10.993680
  H      -8.089409     -4.831491     10.569306
  H      -6.849608     -3.139300      9.276058
  H      -0.445912     -4.784099      6.331187
  H      -0.671531     -4.860220      8.095549
  H      -0.975605     -6.300885      7.106038
  H      -2.511429     -3.643486      6.984873
  H      -3.560980     -4.357608      8.811764
  H      -4.487121     -5.324231      7.686859
  H      -2.108334     -6.299348      9.376132
  H      -3.019862     -7.333233      8.270337
  H      -3.504461     -5.021366     11.211370
  H      -5.255558     -5.346721     12.920660
  H      -7.171091     -9.401690     12.922038
  H      -8.991294     -9.674517     14.574481
  H     -10.079273     -7.670049     15.586777
  H      -9.326536     -5.390678     14.914620
  H      -7.525327     -5.118337     13.236132
  H      -6.732141     -8.763607     10.757587
  H      -4.979106     -8.438692      9.049131
  N      -2.692268     -2.053657      5.022053
  H      -3.275549     -1.311480      5.419703
  H      -1.707674     -1.788986      5.130961
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899768924489
  N      -2.097365     -3.729631      2.612421
  C      -1.962769     -4.916172      1.766854
  C      -2.584670     -6.111821      2.462433
  N      -3.807956     -5.680572      3.177594
  C      -4.931933     -5.353275      2.266898
  C      -5.888910     -4.414896      2.982087
  N      -5.126354     -3.399782      3.716193
  Mo     -3.258603     -3.727646      4.201394
  N      -3.010065     -5.071540      5.609356
  C      -3.232482     -6.498597      5.393979
  C      -4.193984     -6.650323      4.230426
  H      -3.687430     -6.954775      6.286763
  H      -2.282379     -7.033259      5.215113
  H      -5.205171     -6.387596      4.567624
  H      -4.214157     -7.677469      3.828562
  H      -6.545739     -3.944122      2.234142
  H      -6.550914     -4.977077      3.665248
  H      -4.511402     -4.845620      1.389562
  H      -5.439526     -6.271155      1.925807
  H      -0.904313     -5.135121      1.552583
  H      -2.444690     -4.733652      0.788895
  H      -1.891143     -6.507080      3.215860
  H      -2.810244     -6.922341      1.748887
  C      -0.431967     -2.567993      1.149081
  C      -1.745770     -2.456368      1.925236
  C      -2.917227     -1.962522      1.062296
  C      -2.706991     -0.564792      0.456970
  C      -3.993996     -0.030861     -0.115490
  C      -4.833459      0.791638      0.647256
  C      -6.064222      1.221609      0.155712
  C      -6.504439      0.845430     -1.124869
  C      -7.815910      1.292993     -1.642878
  C      -7.990968      1.599030     -3.004297
  C      -9.228421      2.020518     -3.489266
  C     -10.319427      2.142728     -2.624984
  C     -10.160741      1.841306     -1.270066
  C      -8.922278      1.421724     -0.784853
  C      -5.654043      0.031933     -1.895126
  C      -4.424902     -0.397016     -1.398748
  C      -6.644589     -1.510427      3.065786
  C      -5.922319     -2.245128      4.199589
  C      -6.903237     -2.665993      5.307821
  C      -6.208869     -3.183477      6.575638
  C      -7.001227     -4.194018      7.367568
  C      -7.482783     -5.362730      6.756674
  C      -8.195866     -6.317448      7.475178
  C      -8.456274     -6.147841      8.846859
  C      -9.225782     -7.156078      9.605880
  C      -9.147921     -8.521320      9.278039
  C      -9.871073     -9.473925      9.994371
  C     -10.691104     -9.081831     11.056748
  C     -10.776922     -7.730472     11.394117
  C     -10.053038     -6.779132     10.677736
  C      -7.960087     -4.986321      9.462028
  C      -7.250463     -4.030108      8.736364
  C      -1.082815     -5.129840      7.172233
  C      -2.538339     -4.696616      6.971813
  C      -3.504737     -5.161694      8.094737
  C      -3.114456     -6.396772      8.927170
  C      -4.144027     -6.654378      9.998818
  C      -4.262774     -5.787035     11.095126
  C      -5.256344     -5.970284     12.052274
  C      -6.166786     -7.038760     11.956094
  C      -7.246351     -7.211898     12.951215
  C      -7.669337     -8.492328     13.348403
  C      -8.696424     -8.650474     14.277234
  C      -9.324580     -7.532113     14.830412
  C      -8.915341     -6.252591     14.445100
  C      -7.887718     -6.094904     13.516356
  C      -6.026323     -7.923186     10.875565
  C      -5.039011     -7.727454      9.911939
  H       0.357763     -3.006958      1.775544
  H      -0.101326     -1.565514      0.845892
  H      -0.536444     -3.172939      0.236926
  H      -1.603661     -1.714863      2.726903
  H      -3.817093     -1.939716      1.697511
  H      -3.122222     -2.681029      0.250775
  H      -1.931966     -0.603717     -0.323134
  H      -2.341837      0.116610      1.243468
  H      -4.512549      1.108737      1.643393
  H      -6.683598      1.882891      0.764592
  H      -7.141146      1.531469     -3.685595
  H      -9.339939      2.263593     -4.547587
  H     -11.287499      2.472286     -3.005325
  H     -11.008714      1.926788     -0.588437
  H      -8.814992      1.165311      0.271172
  H      -5.970070     -0.285930     -2.890606
  H      -3.789044     -1.034241     -2.019081
  H      -7.512400     -2.076241      2.698505
  H      -5.973521     -1.307304      2.220957
  H      -7.019831     -0.547206      3.438431
  H      -5.198798     -1.539632      4.637520
  H      -7.580966     -3.433773      4.904871
  H      -7.543854     -1.804532      5.550328
  H      -5.932448     -2.338668      7.224801
  H      -5.257758     -3.659066      6.273390
  H      -7.310936     -5.526649      5.689609
  H      -8.581394     -7.198081      6.958096
  H      -8.489761     -8.845449      8.469393
  H      -9.785889    -10.529152      9.729601
  H     -11.253813     -9.827162     11.620699
  H     -11.406820     -7.412593     12.226099
  H     -10.141759     -5.725149     10.944739
  H      -8.109079     -4.842044     10.533254
  H      -6.871001     -3.141963      9.248199
  H      -0.450153     -4.694305      6.385675
  H      -0.712372     -4.773712      8.144679
  H      -0.962630     -6.221726      7.150484
  H      -2.555275     -3.600751      6.982535
  H      -3.619226     -4.320927      8.796360
  H      -4.506280     -5.317436      7.666302
  H      -2.131989     -6.227890      9.395800
  H      -3.013794     -7.291310      8.293675
  H      -3.560693     -4.955865     11.203351
  H      -5.316682     -5.289869     12.904089
  H      -7.175590     -9.372503     12.933609
  H      -9.005730     -9.654345     14.574407
  H     -10.128668     -7.656380     15.557381
  H      -9.404423     -5.372212     14.865861
  H      -7.592235     -5.091528     13.202200
  H      -6.728522     -8.750777     10.766995
  H      -4.966878     -8.419556      9.068264
  N      -2.661600     -2.035835      4.968291
  H      -3.241955     -1.262280      5.303606
  H      -1.676719     -1.786427      5.103633
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899826128724
  N      -2.102324     -3.731575      2.615263
  C      -1.976904     -4.921596      1.772703
  C      -2.600206     -6.112842      2.474777
  N      -3.820012     -5.675130      3.192785
  C      -4.946052     -5.349236      2.284627
  C      -5.898443     -4.405232      2.998692
  N      -5.130847     -3.389842      3.727078
  Mo     -3.260700     -3.719745      4.206227
  N      -3.007227     -5.060945      5.616326
  C      -3.238145     -6.488254      5.408611
  C      -4.204545     -6.640830      4.249381
  H      -3.689017     -6.940140      6.305245
  H      -2.290848     -7.026634      5.225926
  H      -5.214569     -6.377352      4.589707
  H      -4.226290     -7.668596      3.849145
  H      -6.555152     -3.935645      2.249606
  H      -6.559884     -4.962487      3.686366
  H      -4.526992     -4.849640      1.401794
  H      -5.458155     -6.267794      1.951176
  H      -0.920052     -5.145640      1.555504
  H      -2.461942     -4.740827      0.796040
  H      -1.905795     -6.506051      3.228313
  H      -2.829515     -6.925808      1.765219
  C      -0.437983     -2.587476      1.134379
  C      -1.744306     -2.463304      1.921092
  C      -2.919789     -1.964948      1.066028
  C      -2.699137     -0.579324      0.437381
  C      -3.985897     -0.040399     -0.132117
  C      -4.802956      0.814407      0.619872
  C      -6.034639      1.248639      0.133219
  C      -6.497477      0.842829     -1.130198
  C      -7.808636      1.295764     -1.644561
  C      -7.995093      1.566117     -3.011840
  C      -9.232453      1.990423     -3.495205
  C     -10.311520      2.151235     -2.622881
  C     -10.141408      1.885599     -1.261618
  C      -8.903472      1.463190     -0.778193
  C      -5.669940     -0.004211     -1.888856
  C      -4.439808     -0.436031     -1.398286
  C      -6.640133     -1.495165      3.076408
  C      -5.924285     -2.233965      4.211211
  C      -6.909368     -2.652970      5.315950
  C      -6.219077     -3.178456      6.582714
  C      -7.011358     -4.193702      7.368102
  C      -7.490307     -5.361882      6.753475
  C      -8.201668     -6.320433      7.469174
  C      -8.462825     -6.154442      8.841268
  C      -9.228286     -7.167824      9.598479
  C      -9.141944     -8.532928      9.270582
  C      -9.860433     -9.489518      9.986101
  C     -10.684432     -9.101912     11.046230
  C     -10.779431     -7.750623     11.383108
  C     -10.059445     -6.795153     10.668143
  C      -7.971397     -4.992481      9.459443
  C      -7.263227     -4.032849      8.736296
  C      -1.075279     -5.114776      7.174032
  C      -2.530755     -4.681056      6.976017
  C      -3.493444     -5.141792      8.103457
  C      -3.105988     -6.378954      8.932855
  C      -4.138102     -6.642117     10.000428
  C      -4.266605     -5.775076     11.096016
  C      -5.260716     -5.964922     12.050825
  C      -6.164275     -7.038502     11.952666
  C      -7.244985     -7.220281     12.945008
  C      -7.661886     -8.503961     13.336646
  C      -8.689166     -8.671142     14.264175
  C      -9.323593     -7.558179     14.820416
  C      -8.920763     -6.274918     14.440070
  C      -7.892947     -6.108771     13.513625
  C      -6.015669     -7.921497     10.871867
  C      -5.025686     -7.720810      9.911428
  H       0.355277     -3.027731      1.755059
  H      -0.104355     -1.588696      0.823131
  H      -0.554967     -3.196375      0.226653
  H      -1.589450     -1.719737      2.718689
  H      -3.812293     -1.921092      1.710069
  H      -3.142415     -2.692978      0.267928
  H      -1.931341     -0.640024     -0.348625
  H      -2.318600      0.111480      1.208253
  H      -4.463838      1.153534      1.602769
  H      -6.636104      1.936401      0.730491
  H      -7.153749      1.468789     -3.699889
  H      -9.352678      2.205029     -4.558710
  H     -11.279361      2.482890     -3.001902
  H     -10.980247      2.000511     -0.573068
  H      -8.788329      1.235533      0.283658
  H      -6.005470     -0.345293     -2.870033
  H      -3.821309     -1.098691     -2.009403
  H      -7.505380     -2.060492      2.702330
  H      -5.964686     -1.289523      2.235843
  H      -7.016540     -0.533013      3.450202
  H      -5.200347     -1.532386      4.655147
  H      -7.592515     -3.413955      4.908412
  H      -7.543905     -1.787708      5.560747
  H      -5.945952     -2.336702      7.237516
  H      -5.265502     -3.648469      6.279874
  H      -7.319051     -5.521561      5.685743
  H      -8.586574     -7.200052      6.949519
  H      -8.479830     -8.852386      8.463655
  H      -9.769156    -10.544345      9.720826
  H     -11.243101     -9.850175     11.610241
  H     -11.413815     -7.437134     12.213056
  H     -10.155230     -5.741212     10.933075
  H      -8.122460     -4.851163     10.530766
  H      -6.887673     -3.144401      9.250591
  H      -0.442421     -4.679974      6.387708
  H      -0.703196     -4.762077      8.146783
  H      -0.958312     -6.206729      7.149815
  H      -2.546788     -3.584882      6.983242
  H      -3.601012     -4.299341      8.803886
  H      -4.497396     -5.293334      7.679956
  H      -2.124656     -6.211115      9.403986
  H      -3.001771     -7.271673      8.297648
  H      -3.571218     -4.938531     11.206342
  H      -5.325334     -5.284808     12.902717
  H      -7.161135     -9.380734     12.921826
  H      -8.993139     -9.677493     14.558531
  H     -10.127165     -7.689910     15.546665
  H      -9.416167     -5.398337     14.861832
  H      -7.600712     -5.102856     13.206228
  H      -6.712952     -8.752804     10.760383
  H      -4.947257     -8.413169      9.068525
  N      -2.657703     -2.025177      4.963509
  H      -3.232920     -1.241543      5.282575
  H      -1.671852     -1.782260      5.101922
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899867896606
  N      -2.090531     -3.729465      2.610538
  C      -1.976447     -4.919090      1.765691
  C      -2.606089     -6.106335      2.468314
  N      -3.818232     -5.659475      3.194028
  C      -4.944868     -5.318419      2.292220
  C      -5.885545     -4.368520      3.013584
  N      -5.106626     -3.363495      3.744709
  Mo     -3.236259     -3.712172      4.210044
  N      -2.990450     -5.060587      5.615459
  C      -3.232275     -6.485725      5.402980
  C      -4.205951     -6.626122      4.248338
  H      -3.679813     -6.938876      6.300231
  H      -2.289584     -7.029159      5.211104
  H      -5.212470     -6.356325      4.593797
  H      -4.236886     -7.652114      3.844185
  H      -6.539691     -3.889581      2.268114
  H      -6.549105     -4.922546      3.701532
  H      -4.524059     -4.820830      1.409125
  H      -5.468240     -6.229987      1.957024
  H      -0.921787     -5.150354      1.545903
  H      -2.463039     -4.734094      0.790764
  H      -1.911204     -6.506670      3.217805
  H      -2.845621     -6.915727      1.758227
  C      -0.433604     -2.587612      1.118689
  C      -1.734706     -2.461980      1.912965
  C      -2.916255     -1.966450      1.064459
  C      -2.701079     -0.584514      0.426681
  C      -3.992399     -0.051109     -0.138146
  C      -4.798119      0.820179      0.607427
  C      -6.034877      1.248061      0.127443
  C      -6.513672      0.818418     -1.121995
  C      -7.829590      1.264120     -1.630441
  C      -8.030589      1.507519     -3.000520
  C      -9.272254      1.925519     -3.478829
  C     -10.340758      2.107516     -2.597837
  C     -10.156108      1.868676     -1.233414
  C      -8.914241      1.452437     -0.755323
  C      -5.697733     -0.045388     -1.873852
  C      -4.462528     -0.470535     -1.390326
  C      -6.597640     -1.447515      3.113772
  C      -5.889353     -2.205444      4.240861
  C      -6.879143     -2.627197      5.340720
  C      -6.194738     -3.173087      6.602322
  C      -6.996328     -4.190242      7.375588
  C      -7.474276     -5.354386      6.752994
  C      -8.192219     -6.314162      7.460346
  C      -8.462136     -6.153540      8.831395
  C      -9.231868     -7.170089      9.580533
  C      -9.144499     -8.534129      9.247277
  C      -9.865582     -9.493775      9.956053
  C     -10.692676     -9.110499     11.014126
  C     -10.790042     -7.760063     11.356125
  C     -10.067734     -6.801518     10.647633
  C      -7.973860     -4.994444      9.457197
  C      -7.258505     -4.033929      8.742086
  C      -1.068529     -5.126593      7.182746
  C      -2.521353     -4.686008      6.979656
  C      -3.490028     -5.147019      8.101909
  C      -3.112190     -6.388323      8.928523
  C      -4.147327     -6.648101      9.994188
  C      -4.277986     -5.777283     11.086618
  C      -5.273148     -5.963759     12.040781
  C      -6.176896     -7.036710     11.944996
  C      -7.259892     -7.215186     12.935496
  C      -7.678391     -8.497442     13.329395
  C      -8.709239     -8.661695     14.253563
  C      -9.346007     -7.546664     14.803203
  C      -8.941396     -6.264558     14.420767
  C      -7.909522     -6.101738     13.498300
  C      -6.026653     -7.923743     10.867305
  C      -5.034292     -7.727186      9.907874
  H       0.365299     -3.022224      1.735570
  H      -0.104899     -1.589903      0.799211
  H      -0.556535     -3.201988      0.215709
  H      -1.575432     -1.717834      2.709184
  H      -3.804510     -1.918374      1.713745
  H      -3.144394     -2.699664      0.272986
  H      -1.937821     -0.649234     -0.363621
  H      -2.316857      0.111951      1.190388
  H      -4.445440      1.178037      1.578677
  H      -6.627905      1.949137      0.717391
  H      -7.196383      1.394393     -3.695075
  H      -9.403587      2.118873     -4.544990
  H     -11.311841      2.434533     -2.972617
  H     -10.986771      1.999756     -0.537636
  H      -8.787850      1.246962      0.309657
  H      -6.047277     -0.404591     -2.843423
  H      -3.852477     -1.146137     -1.995658
  H      -7.465799     -2.003043      2.731831
  H      -5.918986     -1.237756      2.276560
  H      -6.967154     -0.486830      3.497858
  H      -5.159332     -1.516102      4.694054
  H      -7.570929     -3.375344      4.924096
  H      -7.504226     -1.757642      5.595375
  H      -5.917133     -2.340825      7.267285
  H      -5.243150     -3.644227      6.295638
  H      -7.297492     -5.509579      5.685467
  H      -8.576177     -7.190874      6.935201
  H      -8.478646     -8.849186      8.442037
  H      -9.774188    -10.547777      9.686055
  H     -11.252405     -9.861114     11.574057
  H     -11.428302     -7.450571     12.184377
  H     -10.165024     -5.748302     10.915530
  H      -8.132182     -4.856534     10.527818
  H      -6.884758     -3.148317      9.262151
  H      -0.428706     -4.689542      6.403642
  H      -0.700386     -4.784923      8.160558
  H      -0.958302     -6.218992      7.149397
  H      -2.533281     -3.589900      6.990454
  H      -3.597577     -4.305033      8.802992
  H      -4.493613     -5.293403      7.674761
  H      -2.129796     -6.229666      9.400873
  H      -3.013024     -7.280620      8.291845
  H      -3.583006     -4.940300     11.196054
  H      -5.337512     -5.280625     12.890153
  H      -7.174869     -9.376070     12.920999
  H      -9.013905     -9.667109     14.550653
  H     -10.152523     -7.676165     15.526644
  H      -9.439086     -5.386235     14.836777
  H      -7.615077     -5.096658     13.190312
  H      -6.723742     -8.755101     10.756466
  H      -4.954327     -8.423054      9.068202
  N      -2.615543     -2.024524      4.967323
  H      -3.180447     -1.223487      5.260604
  H      -1.627638     -1.799684      5.122993
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899905284072
  N      -2.104119     -3.724522      2.615318
  C      -2.001660     -4.914061      1.768797
  C      -2.634625     -6.097724      2.473736
  N      -3.840535     -5.643732      3.205564
  C      -4.968177     -5.294067      2.308311
  C      -5.900000     -4.338917      3.033583
  N      -5.112196     -3.340514      3.764308
  Mo     -3.241536     -3.701749      4.220137
  N      -2.992355     -5.053322      5.622809
  C      -3.249694     -6.475784      5.411070
  C      -4.230315     -6.607571      4.261570
  H      -3.697036     -6.924280      6.310589
  H      -2.313249     -7.028142      5.213957
  H      -5.232864     -6.329104      4.611714
  H      -4.271824     -7.633548      3.858290
  H      -6.553235     -3.854342      2.290981
  H      -6.564369     -4.889645      3.723193
  H      -4.546977     -4.798072      1.424603
  H      -5.498805     -6.201302      1.973109
  H      -0.949451     -5.151705      1.544272
  H      -2.491905     -4.725967      0.796372
  H      -1.938314     -6.502843      3.219460
  H      -2.882552     -6.904783      1.764018
  C      -0.440587     -2.590910      1.125574
  C      -1.741478     -2.458792      1.918719
  C      -2.920416     -1.959576      1.068560
  C      -2.701544     -0.581222      0.424908
  C      -3.990269     -0.051850     -0.149268
  C      -4.799056      0.825250      0.586076
  C      -6.034080      1.248739      0.098005
  C      -6.507798      0.808876     -1.149822
  C      -7.822325      1.248269     -1.667166
  C      -8.018562      1.480439     -3.039914
  C      -9.258494      1.894496     -3.526173
  C     -10.330118      2.084191     -2.650388
  C     -10.150180      1.856443     -1.283481
  C      -8.909997      1.444238     -0.797552
  C      -5.688705     -0.060561     -1.891562
  C      -4.455313     -0.481842     -1.399657
  C      -6.590969     -1.408997      3.149635
  C      -5.885905     -2.180441      4.269614
  C      -6.877535     -2.603630      5.368212
  C      -6.194020     -3.164627      6.623233
  C      -6.998079     -4.185003      7.389635
  C      -7.481074     -5.343080      6.760491
  C      -8.199184     -6.305598      7.463391
  C      -8.465335     -6.154367      8.836191
  C      -9.234757     -7.174531      9.580613
  C      -9.150177     -8.536295      9.237963
  C      -9.871707     -9.499716      9.941423
  C     -10.695552     -9.122339     11.003659
  C     -10.790308     -7.774013     11.355589
  C     -10.068164     -6.811777     10.652000
  C      -7.973464     -5.000478      9.468567
  C      -7.256976     -4.037526      8.758005
  C      -1.059074     -5.132667      7.175837
  C      -2.511073     -4.683798      6.984033
  C      -3.472951     -5.142684      8.113036
  C      -3.102771     -6.394937      8.926455
  C      -4.138136     -6.656977      9.991537
  C      -4.258386     -5.797577     11.094033
  C      -5.253044     -5.986146     12.048711
  C      -6.166447     -7.049672     11.942834
  C      -7.248137     -7.231428     12.934204
  C      -7.676651     -8.514685     13.313034
  C      -8.706829     -8.681574     14.237249
  C      -9.333108     -7.568069     14.802207
  C      -8.918169     -6.285138     14.435419
  C      -7.886663     -6.119677     13.512519
  C      -6.026989     -7.925415     10.854399
  C      -5.035330     -7.726588      9.894756
  H       0.357060     -3.025077      1.744402
  H      -0.109317     -1.595525      0.801405
  H      -0.566064     -3.209200      0.225492
  H      -1.579915     -1.715631      2.715321
  H      -3.808410     -1.904739      1.717721
  H      -3.152552     -2.695498      0.280734
  H      -1.935004     -0.650480     -0.361924
  H      -2.321156      0.119308      1.186672
  H      -4.449485      1.192089      1.554832
  H      -6.630305      1.953598      0.680200
  H      -7.181360      1.361944     -3.730286
  H      -9.385769      2.079247     -4.594287
  H     -11.299850      2.408399     -3.031119
  H     -10.983112      1.993633     -0.591441
  H      -8.787473      1.248392      0.269554
  H      -6.034795     -0.427808     -2.859344
  H      -3.842484     -1.162224     -1.996817
  H      -7.462758     -1.956505      2.764429
  H      -5.911988     -1.197528      2.313119
  H      -6.953863     -0.449108      3.541539
  H      -5.150622     -1.500598      4.728130
  H      -7.577547     -3.341139      4.947043
  H      -7.493141     -1.729941      5.632011
  H      -5.911614     -2.340327      7.295779
  H      -5.245045     -3.636346      6.309797
  H      -7.309158     -5.491336      5.691067
  H      -8.586016     -7.178197      6.933785
  H      -8.486724     -8.846095      8.428635
  H      -9.783127    -10.552048      9.663695
  H     -11.255287     -9.875906     11.559686
  H     -11.426808     -7.469524     12.187168
  H     -10.162974     -5.760215     10.927500
  H      -8.129760     -4.868444     10.540177
  H      -6.879589     -3.156592      9.283254
  H      -0.420425     -4.694017      6.396467
  H      -0.683740     -4.801702      8.154561
  H      -0.956786     -6.225718      7.132770
  H      -2.518546     -3.587757      6.997108
  H      -3.562385     -4.304604      8.821430
  H      -4.482834     -5.272778      7.694959
  H      -2.117742     -6.249688      9.397727
  H      -3.012188     -7.282399      8.281818
  H      -3.555109     -4.968803     11.211726
  H      -5.309134     -5.312398     12.905751
  H      -7.181605     -9.392307     12.892627
  H      -9.019540     -9.687875     14.522080
  H     -10.139470     -7.699527     15.525578
  H      -9.407074     -5.407981     14.864208
  H      -7.584085     -5.113277     13.216201
  H      -6.731700     -8.748857     10.735424
  H      -4.963580     -8.413349      9.047185
  N      -2.608424     -2.020534      4.979968
  H      -3.168995     -1.214746      5.270996
  H      -1.618602     -1.801562      5.134010
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899966654015
  N      -2.108775     -3.714833      2.615964
  C      -2.030060     -4.906920      1.770605
  C      -2.668069     -6.081112      2.485751
  N      -3.858846     -5.609735      3.231296
  C      -4.991022     -5.244073      2.345816
  C      -5.902706     -4.277777      3.081463
  N      -5.095465     -3.292635      3.808974
  Mo     -3.222286     -3.675577      4.236731
  N      -2.967422     -5.029040      5.637235
  C      -3.251684     -6.447225      5.430371
  C      -4.249193     -6.565726      4.293999
  H      -3.695415     -6.886316      6.336094
  H      -2.327183     -7.015624      5.222363
  H      -5.242748     -6.270730      4.656085
  H      -4.311939     -7.592110      3.894383
  H      -6.557066     -3.782129      2.347257
  H      -6.566698     -4.822311      3.776239
  H      -4.572073     -4.752527      1.458604
  H      -5.537293     -6.143329      2.014308
  H      -0.983424     -5.157167      1.533846
  H      -2.530347     -4.715472      0.803947
  H      -1.967237     -6.493699      3.223319
  H      -2.935453     -6.885959      1.780554
  C      -0.449020     -2.598926      1.109578
  C      -1.742795     -2.454371      1.911831
  C      -2.925562     -1.954281      1.067277
  C      -2.706775     -0.584976      0.405457
  C      -3.997097     -0.064684     -0.173232
  C      -4.800824      0.829355      0.546880
  C      -6.037056      1.245096      0.055443
  C      -6.517470      0.779524     -1.180406
  C      -7.833593      1.209386     -1.701572
  C      -8.036373      1.409205     -3.078382
  C      -9.277901      1.813954     -3.568206
  C     -10.344824      2.027115     -2.691850
  C     -10.158278      1.832057     -1.320978
  C      -8.916444      1.428761     -0.831588
  C      -5.703456     -0.107076     -1.907216
  C      -4.468505     -0.520229     -1.412132
  C      -6.555872     -1.327552      3.253171
  C      -5.853732     -2.137945      4.347619
  C      -6.844073     -2.579218      5.441627
  C      -6.158337     -3.206813      6.663993
  C      -6.982242     -4.223690      7.413741
  C      -7.510386     -5.348926      6.762551
  C      -8.242856     -6.309603      7.452700
  C      -8.480914     -6.189244      8.833558
  C      -9.263276     -7.208735      9.564941
  C      -9.215443     -8.563002      9.188366
  C      -9.949327     -9.526557      9.879213
  C     -10.748600     -9.156275     10.962530
  C     -10.806408     -7.815298     11.348932
  C     -10.071867     -6.853243     10.658161
  C      -7.947042     -5.066606      9.487315
  C      -7.214753     -4.106187      8.789916
  C      -1.022744     -5.128925      7.174177
  C      -2.471740     -4.665211      6.994622
  C      -3.427970     -5.117544      8.131045
  C      -3.075192     -6.386706      8.925758
  C      -4.116370     -6.650304      9.985021
  C      -4.223275     -5.810480     11.103631
  C      -5.224456     -5.998807     12.052019
  C      -6.158008     -7.041997     11.922476
  C      -7.246712     -7.222486     12.906445
  C      -7.704002     -8.504088     13.255603
  C      -8.741085     -8.668901     14.172198
  C      -9.345502     -7.554985     14.759838
  C      -8.901560     -6.274018     14.423218
  C      -7.863206     -6.110494     13.507076
  C      -6.032499     -7.898468     10.817186
  C      -5.034056     -7.700075      9.864702
  H       0.351644     -3.031401      1.725668
  H      -0.116131     -1.608048      0.773595
  H      -0.585424     -3.224618      0.216243
  H      -1.571038     -1.709003      2.704091
  H      -3.807118     -1.886564      1.724143
  H      -3.170477     -2.697880      0.290650
  H      -1.942733     -0.664877     -0.382844
  H      -2.324832      0.125462      1.157051
  H      -4.445244      1.217067      1.505058
  H      -6.629710      1.963122      0.625041
  H      -7.202611      1.271875     -3.769570
  H      -9.410018      1.973165     -4.639723
  H     -11.315905      2.344185     -3.075171
  H     -10.987313      1.988091     -0.628171
  H      -8.788969      1.258448      0.239171
  H      -6.054913     -0.493737     -2.865435
  H      -3.859384     -1.214408     -1.997051
  H      -7.434900     -1.854969      2.856636
  H      -5.878371     -1.100034      2.419301
  H      -6.906933     -0.375294      3.673915
  H      -5.108190     -1.480374      4.821363
  H      -7.569390     -3.280399      5.002046
  H      -7.431693     -1.699645      5.747628
  H      -5.834965     -2.416580      7.358590
  H      -5.232993     -3.701049      6.314854
  H      -7.362882     -5.472916      5.686420
  H      -8.662300     -7.157093      6.907799
  H      -8.571214     -8.867237      8.361363
  H      -9.889773    -10.573406      9.574899
  H     -11.318366     -9.909940     11.508373
  H     -11.423963     -7.516893     12.197043
  H     -10.137470     -5.807025     10.960881
  H      -8.081829     -4.958391     10.564417
  H      -6.803025     -3.250964      9.331403
  H      -0.384113     -4.691849      6.393828
  H      -0.638192     -4.809683      8.153111
  H      -0.932996     -6.222765      7.122015
  H      -2.469923     -3.569212      7.009398
  H      -3.491554     -4.285873      8.849751
  H      -4.445082     -5.222109      7.723779
  H      -2.088259     -6.264281      9.399257
  H      -2.997785     -7.265968      8.268301
  H      -3.504660     -4.997874     11.239340
  H      -5.270672     -5.340635     12.921467
  H      -7.227497     -9.382360     12.816440
  H      -9.076939     -9.674067     14.432788
  H     -10.157683     -7.684675     15.477085
  H      -9.372200     -5.396576     14.870884
  H      -7.538059     -5.104554     13.233649
  H      -6.753260     -8.704839     10.678897
  H      -4.973449     -8.370721      9.003592
  N      -2.560656     -2.001751      4.987238
  H      -3.109088     -1.185592      5.273413
  H      -1.567268     -1.797045      5.138267
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899860939144
  N      -2.096039     -3.694347      2.622698
  C      -2.032723     -4.890892      1.782948
  C      -2.678330     -6.053711      2.507917
  N      -3.857506     -5.563559      3.259295
  C      -4.988878     -5.183655      2.378149
  C      -5.885074     -4.204623      3.115453
  N      -5.064731     -3.230724      3.843362
  Mo     -3.192009     -3.633623      4.254508
  N      -2.942296     -4.983077      5.660417
  C      -3.242927     -6.398466      5.456050
  C      -4.252226     -6.509104      4.329345
  H      -3.686038     -6.829504      6.365631
  H      -2.326659     -6.978441      5.242789
  H      -5.238263     -6.197095      4.697826
  H      -4.333629     -7.537174      3.937383
  H      -6.535349     -3.699318      2.384375
  H      -6.553655     -4.741206      3.811862
  H      -4.566346     -4.696927      1.490232
  H      -5.548144     -6.074928      2.047391
  H      -0.989958     -5.152400      1.541156
  H      -2.537303     -4.699588      0.818454
  H      -1.976232     -6.472391      3.241230
  H      -2.961955     -6.857722      1.808081
  C      -0.439422     -2.592536      1.105150
  C      -1.731455     -2.439448      1.908230
  C      -2.916103     -1.948855      1.060439
  C      -2.704441     -0.589573      0.377141
  C      -3.998616     -0.088988     -0.209296
  C      -4.803804      0.819042      0.490591
  C      -6.043701      1.216133     -0.005939
  C      -6.527213      0.717605     -1.227646
  C      -7.849492      1.123961     -1.751912
  C      -8.063791      1.284129     -3.132152
  C      -9.311388      1.667239     -3.623435
  C     -10.373560      1.898521     -2.745312
  C     -10.175472      1.743371     -1.371427
  C      -8.927214      1.361299     -0.880591
  C      -5.710853     -0.181659     -1.936140
  C      -4.471916     -0.576691     -1.435433
  C      -6.491625     -1.235751      3.305843
  C      -5.810086     -2.073598      4.393381
  C      -6.816620     -2.512091      5.475760
  C      -6.148708     -3.186742      6.682909
  C      -7.009592     -4.170897      7.434512
  C      -7.572314     -5.282761      6.791092
  C      -8.326310     -6.219892      7.489727
  C      -8.558380     -6.085922      8.870095
  C      -9.355988     -7.084771      9.612179
  C      -9.323509     -8.443621      9.253227
  C     -10.070551     -9.389493      9.955055
  C     -10.866853     -8.995688     11.032798
  C     -10.907746     -7.649880     11.403485
  C     -10.160445     -6.706010     10.701857
  C      -7.997546     -4.971769      9.514574
  C      -7.238344     -4.038574      8.810266
  C      -0.993979     -5.072856      7.189045
  C      -2.448957     -4.623423      7.019648
  C      -3.391643     -5.102300      8.157100
  C      -3.031780     -6.394074      8.912716
  C      -4.073691     -6.697621      9.961157
  C      -4.173649     -5.910156     11.117453
  C      -5.176372     -6.136161     12.056998
  C      -6.117277     -7.165884     11.878931
  C      -7.207905     -7.384299     12.853208
  C      -7.676398     -8.677115     13.141160
  C      -8.717112     -8.875935     14.046130
  C      -9.314311     -7.786143     14.684539
  C      -8.858547     -6.495332     14.410320
  C      -7.816107     -6.297147     13.504479
  C      -5.999463     -7.969588     10.734028
  C      -5.000189     -7.733227      9.791729
  H       0.362911     -3.015218      1.725971
  H      -0.109058     -1.606141      0.753746
  H      -0.577550     -3.231258      0.221239
  H      -1.559183     -1.688462      2.694599
  H      -3.794803     -1.872307      1.720773
  H      -3.165621     -2.704056      0.296487
  H      -1.941404     -0.676927     -0.411323
  H      -2.327506      0.134529      1.117933
  H      -4.444931      1.234763      1.435335
  H      -6.638541      1.944044      0.548686
  H      -7.234054      1.131491     -3.825221
  H      -9.452211      1.795531     -4.697815
  H     -11.349650      2.198746     -3.129589
  H     -11.000304      1.914671     -0.677168
  H      -8.790351      1.221632      0.193144
  H      -6.063895     -0.593308     -2.883373
  H      -3.861350     -1.282624     -2.004591
  H      -7.375878     -1.742792      2.894804
  H      -5.804242     -1.007658      2.479747
  H      -6.831209     -0.284113      3.738313
  H      -5.058064     -1.435320      4.882440
  H      -7.563707     -3.179867      5.021765
  H      -7.375203     -1.620378      5.802318
  H      -5.780526     -2.421214      7.382760
  H      -5.254432     -3.722985      6.315215
  H      -7.430792     -5.419139      5.715611
  H      -8.763893     -7.062674      6.952762
  H      -8.681982     -8.765297      8.430240
  H     -10.023332    -10.440566      9.664665
  H     -11.447642     -9.735174     11.586604
  H     -11.521423     -7.333441     12.248286
  H     -10.211853     -5.656067     10.993735
  H      -8.127589     -4.851692     10.590748
  H      -6.799564     -3.193259      9.345394
  H      -0.361126     -4.614902      6.415600
  H      -0.611882     -4.767423      8.173411
  H      -0.892447     -6.164874      7.116224
  H      -2.462181     -3.527933      7.045207
  H      -3.443252     -4.290450      8.899445
  H      -4.414134     -5.193841      7.760282
  H      -2.045161     -6.284849      9.390008
  H      -2.952419     -7.251969      8.227632
  H      -3.448210     -5.110984     11.290573
  H      -5.219167     -5.518950     12.955800
  H      -7.209140     -9.536494     12.658740
  H      -9.063040     -9.889147     14.256209
  H     -10.130519     -7.941947     15.392035
  H      -9.321232     -5.637008     14.900338
  H      -7.482803     -5.281907     13.277650
  H      -6.727414     -8.761918     10.556645
  H      -4.944831     -8.362156      8.899515
  N      -2.509921     -1.962647      4.990594
  H      -3.050067     -1.133076      5.255389
  H      -1.515173     -1.771608      5.151875
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900054137391
  N      -2.100221     -3.701847      2.622399
  C      -1.999097     -4.894344      1.780580
  C      -2.633864     -6.073436      2.491083
  N      -3.835838     -5.611495      3.223322
  C      -4.962461     -5.257090      2.326261
  C      -5.890285     -4.299518      3.053485
  N      -5.099892     -3.308049      3.789416
  Mo     -3.227295     -3.669419      4.234712
  N      -2.973879     -5.016837      5.640848
  C      -3.242545     -6.437877      5.430339
  C      -4.228545     -6.567862      4.284852
  H      -3.694158     -6.879670      6.330888
  H      -2.311219     -6.999447      5.234943
  H      -5.227647     -6.279594      4.637192
  H      -4.280783     -7.596060      3.888303
  H      -6.543054     -3.808079      2.314996
  H      -6.557208     -4.850802      3.740677
  H      -4.539453     -4.758515      1.444994
  H      -5.495612     -6.161635      1.988127
  H      -0.947777     -5.134153      1.553384
  H      -2.491609     -4.708301      0.808646
  H      -1.936289     -6.479818      3.235133
  H      -2.888386     -6.881576      1.784504
  C      -0.440472     -2.570506      1.129893
  C      -1.743557     -2.437471      1.919895
  C      -2.921797     -1.945166      1.064504
  C      -2.708696     -0.566583      0.419647
  C      -3.996325     -0.050642     -0.168022
  C      -4.821407      0.819599      0.556257
  C      -6.052710      1.233868      0.052486
  C      -6.507965      0.791741     -1.201446
  C      -7.819612      1.221289     -1.734010
  C      -8.004281      1.445974     -3.109697
  C      -9.242296      1.848304     -3.609135
  C     -10.324379      2.033687     -2.744778
  C     -10.155930      1.814482     -1.375628
  C      -8.917030      1.413235     -0.876245
  C      -5.672117     -0.070703     -1.933234
  C      -4.442083     -0.482837     -1.425269
  C      -6.572912     -1.362554      3.212565
  C      -5.876950     -2.162159      4.318891
  C      -6.877504     -2.609198      5.401317
  C      -6.199815     -3.238961      6.626585
  C      -7.042685     -4.226909      7.393092
  C      -7.575620     -5.361583      6.762573
  C      -8.314513     -6.304985      7.469867
  C      -8.555227     -6.155763      8.847218
  C      -9.334639     -7.161227      9.599291
  C      -9.279787     -8.522745      9.253141
  C     -10.010081     -9.473968      9.964857
  C     -10.812614     -9.083369     11.040481
  C     -10.874330     -7.735463     11.397688
  C     -10.143932     -6.785894     10.685995
  C      -8.020521     -5.021105      9.478817
  C      -7.280300     -4.079440      8.765659
  C      -1.023331     -5.108042      7.169189
  C      -2.476299     -4.653973      6.998235
  C      -3.421313     -5.115128      8.141082
  C      -3.060253     -6.394226      8.918637
  C      -4.092755     -6.670220      9.983571
  C      -4.165174     -5.868888     11.132419
  C      -5.158096     -6.069609     12.087430
  C      -6.117825     -7.086401     11.932800
  C      -7.195209     -7.277137     12.927522
  C      -7.679932     -8.559653     13.236400
  C      -8.704387     -8.732892     14.165081
  C      -9.268640     -7.627988     14.806798
  C      -8.796992     -6.347114     14.511065
  C      -7.771351     -6.174198     13.582034
  C      -6.029491     -7.902056     10.793896
  C      -5.038917     -7.691840      9.836422
  H       0.355195     -3.001678      1.753757
  H      -0.109139     -1.576220      0.802379
  H      -0.561779     -3.192344      0.231595
  H      -1.586136     -1.690654      2.713405
  H      -3.811167     -1.894981      1.713008
  H      -3.150146     -2.682191      0.276436
  H      -1.935322     -0.629203     -0.360784
  H      -2.343044      0.137570      1.185250
  H      -4.486190      1.190504      1.528572
  H      -6.661191      1.933963      0.627877
  H      -7.160230      1.328683     -3.791624
  H      -9.360770      2.027009     -4.679216
  H     -11.293064      2.348434     -3.135955
  H     -10.996792      1.950070     -0.693170
  H      -8.802508      1.221621      0.192402
  H      -6.001359     -0.439068     -2.906581
  H      -3.816500     -1.158541     -2.014479
  H      -7.442314     -1.897740      2.805161
  H      -5.886653     -1.130725      2.387031
  H      -6.939844     -0.412699      3.626598
  H      -5.144233     -1.494113      4.798108
  H      -7.595556     -3.314137      4.955533
  H      -7.470477     -1.732129      5.704654
  H      -5.850685     -2.448807      7.309105
  H      -5.294443     -3.766544      6.275647
  H      -7.419346     -5.511865      5.690960
  H      -8.730438     -7.164683      6.941819
  H      -8.634722     -8.843548      8.432561
  H      -9.944364    -10.526754      9.685419
  H     -11.380609     -9.827204     11.601429
  H     -11.489328     -7.420424     12.241894
  H     -10.212690     -5.734409     10.968107
  H      -8.156954     -4.890946     10.553212
  H      -6.862110     -3.217181      9.290700
  H      -0.394675     -4.667097      6.382710
  H      -0.635070     -4.779250      8.143878
  H      -0.921533     -6.200952      7.121883
  H      -2.480739     -3.557898      7.016264
  H      -3.475128     -4.293236      8.871810
  H      -4.442369     -5.214705      7.744839
  H      -2.069493     -6.278214      9.385074
  H      -2.992063     -7.264092      8.247873
  H      -3.424921     -5.079342     11.286798
  H      -5.179046     -5.443954     12.981692
  H      -7.237727     -9.430837     12.751123
  H      -9.063281     -9.738374     14.391239
  H     -10.071789     -7.763919     15.532879
  H      -9.234666     -5.476762     15.002749
  H      -7.426160     -5.166979     13.339624
  H      -6.771852     -8.685637     10.636252
  H      -5.006122     -8.329567      8.948896
  N      -2.588825     -1.986561      4.985728
  H      -3.150899     -1.182960      5.279717
  H      -1.599215     -1.765146      5.134874
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900006282682
  N      -2.086768     -3.695901      2.608600
  C      -1.988051     -4.883008      1.758777
  C      -2.618037     -6.068023      2.464732
  N      -3.815842     -5.613242      3.208864
  C      -4.950625     -5.255272      2.324273
  C      -5.875003     -4.305170      3.066694
  N      -5.080451     -3.315855      3.801383
  Mo     -3.203403     -3.676225      4.228359
  N      -2.941893     -5.033085      5.623966
  C      -3.209752     -6.453922      5.407844
  C      -4.198893     -6.579567      4.264548
  H      -3.656033     -6.902603      6.307463
  H      -2.277880     -7.011727      5.205339
  H      -5.198805     -6.301867      4.622604
  H      -4.245744     -7.604423      3.858865
  H      -6.535198     -3.811180      2.336190
  H      -6.534001     -4.862020      3.757160
  H      -4.536414     -4.752020      1.441374
  H      -5.485125     -6.159261      1.986228
  H      -0.937258     -5.119614      1.526264
  H      -2.484453     -4.691897      0.790015
  H      -1.915989     -6.478085      3.202164
  H      -2.875051     -6.871857      1.754351
  C      -0.440037     -2.550068      1.110210
  C      -1.738478     -2.426835      1.909363
  C      -2.924904     -1.937034      1.064070
  C      -2.719464     -0.556731      0.420735
  C      -4.011139     -0.044915     -0.162837
  C      -4.835066      0.826116      0.562500
  C      -6.069862      1.235794      0.062258
  C      -6.528820      0.787563     -1.188167
  C      -7.842039      1.214694     -1.719020
  C      -8.028541      1.436033     -3.095042
  C      -9.267601      1.836087     -3.594281
  C     -10.348355      2.022293     -2.729051
  C     -10.178194      1.805984     -1.359175
  C      -8.938643      1.407508     -0.860064
  C      -5.695030     -0.077233     -1.919364
  C      -4.462152     -0.484487     -1.415383
  C      -6.564352     -1.371336      3.255388
  C      -5.856673     -2.177324      4.349179
  C      -6.844484     -2.634984      5.437307
  C      -6.152085     -3.263338      6.654475
  C      -6.985655     -4.252033      7.429343
  C      -7.526635     -5.385065      6.801568
  C      -8.271837     -6.321819      7.511727
  C      -8.505205     -6.169469      8.890251
  C      -9.298480     -7.164384      9.643252
  C      -9.268714     -8.526438      9.293269
  C     -10.016850     -9.465858     10.001661
  C     -10.815034     -9.063014     11.074790
  C     -10.854918     -7.714085     11.433470
  C     -10.103864     -6.776322     10.727309
  C      -7.956538     -5.040080      9.520424
  C      -7.214742     -4.102198      8.802959
  C      -1.005941     -5.127186      7.173906
  C      -2.456057     -4.670855      6.985838
  C      -3.415064     -5.123382      8.119198
  C      -3.068006     -6.395736      8.912647
  C      -4.119211     -6.661568      9.961195
  C      -4.216781     -5.843975     11.096837
  C      -5.224399     -6.036180     12.037300
  C      -6.175004     -7.060817     11.882450
  C      -7.260829     -7.250524     12.868311
  C      -7.730022     -8.534892     13.192680
  C      -8.753733     -8.709335     14.122422
  C      -9.333718     -7.603134     14.747511
  C      -8.880983     -6.319357     14.432362
  C      -7.855262     -6.145912     13.504362
  C      -6.063710     -7.891121     10.755722
  C      -5.058497     -7.688687      9.811170
  H       0.362550     -2.979897      1.725781
  H      -0.116095     -1.552527      0.785358
  H      -0.564581     -3.168153      0.209913
  H      -1.578767     -1.682459      2.705001
  H      -3.810478     -1.890369      1.717277
  H      -3.154800     -2.673650      0.276190
  H      -1.947094     -0.615355     -0.361151
  H      -2.354141      0.148743      1.185360
  H      -4.497661      1.199482      1.533301
  H      -6.677212      1.937767      0.636443
  H      -7.184780      1.319745     -3.777390
  H      -9.387503      2.012436     -4.664743
  H     -11.317670      2.335219     -3.120051
  H     -11.018404      1.941339     -0.675823
  H      -8.822969      1.219246      0.209274
  H      -6.028670     -0.451134     -2.888985
  H      -3.837615     -1.161058     -2.004734
  H      -7.431434     -1.909203      2.846472
  H      -5.884319     -1.125451      2.429166
  H      -6.935654     -0.428952      3.681129
  H      -5.123025     -1.510292      4.829086
  H      -7.561862     -3.342872      4.994188
  H      -7.440346     -1.763571      5.749232
  H      -5.796422     -2.471642      7.331935
  H      -5.249487     -3.786304      6.294048
  H      -7.379213     -5.533577      5.728179
  H      -8.703611     -7.174707      6.984369
  H      -8.629362     -8.856599      8.472515
  H      -9.970824    -10.519270      9.718671
  H     -11.398418     -9.797359     11.632177
  H     -11.471728     -7.389244     12.272166
  H     -10.158035     -5.723098     11.007276
  H      -8.089706     -4.907744     10.595224
  H      -6.792248     -3.240025      9.325257
  H      -0.367446     -4.689631      6.393919
  H      -0.627757     -4.797995      8.152315
  H      -0.906823     -6.220227      7.129698
  H      -2.457474     -3.574328      7.001245
  H      -3.477274     -4.294435      8.841135
  H      -4.431377     -5.225148      7.711305
  H      -2.085755     -6.274235      9.395346
  H      -2.986774     -7.271729      8.251623
  H      -3.483933     -5.047797     11.253080
  H      -5.260600     -5.399661     12.923492
  H      -7.270686     -9.408115     12.725344
  H      -9.097860     -9.716631     14.364322
  H     -10.135287     -7.740490     15.475013
  H      -9.333841     -5.447236     14.908104
  H      -7.521224     -5.137776     13.251952
  H      -6.796816     -8.683002     10.598303
  H      -5.007945     -8.338443      8.933252
  N      -2.562999     -1.995957      4.984841
  H      -3.120897     -1.184977      5.264968
  H      -1.573027     -1.778448      5.137179
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900126965411
  N      -2.090006     -3.684778      2.614251
  C      -2.004926     -4.871661      1.762831
  C      -2.639894     -6.051988      2.471563
  N      -3.828023     -5.587102      3.224795
  C      -4.964513     -5.214630      2.348072
  C      -5.875534     -4.258734      3.099119
  N      -5.068175     -3.280814      3.835601
  Mo     -3.190653     -3.658601      4.244329
  N      -2.928015     -5.021368      5.634651
  C      -3.213489     -6.438512      5.417286
  C      -4.212822     -6.551572      4.281551
  H      -3.657816     -6.883548      6.319726
  H      -2.289417     -7.006197      5.206276
  H      -5.207369     -6.264412      4.646995
  H      -4.273048     -7.575444      3.875096
  H      -6.534771     -3.754868      2.374696
  H      -6.535672     -4.812726      3.790630
  H      -4.550281     -4.711781      1.465042
  H      -5.509816     -6.111601      2.008912
  H      -0.957284     -5.115925      1.524328
  H      -2.505579     -4.676348      0.797153
  H      -1.936101     -6.469782      3.203208
  H      -2.909548     -6.852040      1.761720
  C      -0.444013     -2.544295      1.112120
  C      -1.740591     -2.417264      1.913294
  C      -2.928348     -1.929516      1.068601
  C      -2.725163     -0.553661      0.415928
  C      -4.017420     -0.051185     -0.174221
  C      -4.841934      0.829513      0.538530
  C      -6.077358      1.230448      0.032908
  C      -6.536393      0.763433     -1.210573
  C      -7.850552      1.180137     -1.747178
  C      -8.038387      1.379835     -3.126312
  C      -9.278157      1.771027     -3.630794
  C     -10.358386      1.970249     -2.767607
  C     -10.186857      1.775535     -1.394726
  C      -8.946600      1.385792     -0.890491
  C      -5.701822     -0.110701     -1.929555
  C      -4.468182     -0.509210     -1.420203
  C      -6.528331     -1.306320      3.326603
  C      -5.832576     -2.144449      4.404274
  C      -6.828406     -2.614031      5.480384
  C      -6.145463     -3.285510      6.679599
  C      -6.999253     -4.270156      7.437154
  C      -7.558646     -5.383092      6.790690
  C      -8.321473     -6.317339      7.484751
  C      -8.555997     -6.182583      8.864825
  C      -9.363035     -7.178462      9.601573
  C      -9.347751     -8.535512      9.232132
  C     -10.107720     -9.476772      9.925584
  C     -10.901490     -9.080897     11.004210
  C     -10.925628     -7.737187     11.383849
  C     -10.164214     -6.797497     10.691545
  C      -7.991326     -5.071756      9.513422
  C      -7.230945     -4.136603      8.812185
  C      -0.978957     -5.135860      7.165617
  C      -2.427681     -4.668507      6.993410
  C      -3.377199     -5.121646      8.134115
  C      -3.036912     -6.406747      8.910011
  C      -4.083464     -6.672367      9.963344
  C      -4.158304     -5.871163     11.112175
  C      -5.163283     -6.059662     12.056462
  C      -6.132885     -7.064668     11.892490
  C      -7.217026     -7.248254     12.881264
  C      -7.705188     -8.528475     13.193363
  C      -8.729545     -8.696706     14.123291
  C      -9.291740     -7.588172     14.760700
  C      -8.819334     -6.308557     14.458714
  C      -7.792352     -6.141346     13.530582
  C      -6.044146     -7.879529     10.752434
  C      -5.042058     -7.680095      9.803996
  H       0.359609     -2.971949      1.727813
  H      -0.120322     -1.548395      0.781902
  H      -0.571515     -3.166415      0.214985
  H      -1.578652     -1.672090      2.707654
  H      -3.812208     -1.877910      1.723825
  H      -3.161411     -2.670881      0.286181
  H      -1.951521     -0.615834     -0.364466
  H      -2.363467      0.158491      1.175957
  H      -4.503729      1.218703      1.502576
  H      -6.685680      1.939661      0.597020
  H      -7.194700      1.253400     -3.807195
  H      -9.398918      1.930491     -4.703728
  H     -11.328316      2.276376     -3.162510
  H     -11.026589      1.921242     -0.712768
  H      -8.829873      1.214678      0.181487
  H      -6.035764     -0.499055     -2.893359
  H      -3.842894     -1.193669     -1.999558
  H      -7.399306     -1.825862      2.902765
  H      -5.842714     -1.049418      2.508041
  H      -6.891472     -0.369908      3.772179
  H      -5.092690     -1.496945      4.900756
  H      -7.558004     -3.297339      5.019520
  H      -7.408878     -1.740728      5.815705
  H      -5.767267     -2.517762      7.372118
  H      -5.257865     -3.822316      6.302178
  H      -7.410866     -5.517934      5.715447
  H      -8.765126     -7.155433      6.944069
  H      -8.711488     -8.860254      8.406746
  H     -10.073684    -10.526376      9.627041
  H     -11.492997     -9.816927     11.550857
  H     -11.537436     -7.418414     12.228664
  H     -10.205328     -5.748248     10.988196
  H      -8.125037     -4.953302     10.589735
  H      -6.795064     -3.289907      9.348404
  H      -0.343481     -4.697103      6.383728
  H      -0.590516     -4.817803      8.143628
  H      -0.888901     -6.229429      7.111540
  H      -2.422720     -3.572233      7.014260
  H      -3.419211     -4.299480      8.865451
  H      -4.400130     -5.206321      7.738446
  H      -2.049501     -6.302152      9.386224
  H      -2.970880     -7.276435      8.238894
  H      -3.410623     -5.090319     11.275081
  H      -5.183270     -5.435304     12.951570
  H      -7.261894     -9.403454     12.714366
  H      -9.089250     -9.700963     14.354531
  H     -10.094511     -7.720523     15.487873
  H      -9.257614     -5.434667     14.944677
  H      -7.443860     -5.135639     13.287127
  H      -6.795030     -8.652638     10.585443
  H      -5.010091     -8.315460      8.914884
  N      -2.531329     -1.985954      5.000207
  H      -3.081338     -1.168423      5.278223
  H      -1.539090     -1.779509      5.154948
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.899962463245
  N      -2.088170     -3.695343      2.625085
  C      -1.981067     -4.891997      1.790212
  C      -2.612282     -6.069244      2.506654
  N      -3.814390     -5.606652      3.237115
  C      -4.942063     -5.258287      2.338805
  C      -5.873407     -4.302398      3.063440
  N      -5.087300     -3.306651      3.798582
  Mo     -3.212013     -3.657161      4.239987
  N      -2.953425     -4.996874      5.652538
  C      -3.216938     -6.419798      5.447887
  C      -4.202695     -6.559837      4.303142
  H      -3.667875     -6.858297      6.350659
  H      -2.283391     -6.979180      5.256373
  H      -5.204069     -6.276686      4.653565
  H      -4.249092     -7.590267      3.911580
  H      -6.527716     -3.814462      2.324144
  H      -6.538829     -4.854604      3.751332
  H      -4.520381     -4.759726      1.456964
  H      -5.471960     -6.165317      2.002353
  H      -0.928504     -5.128954      1.565666
  H      -2.472843     -4.713170      0.816538
  H      -1.913098     -6.471037      3.251937
  H      -2.865991     -6.881148      1.804123
  C      -0.438180     -2.569350      1.120170
  C      -1.739002     -2.433758      1.913604
  C      -2.921303     -1.949365      1.059222
  C      -2.711232     -0.575407      0.403500
  C      -4.001524     -0.061388     -0.179613
  C      -4.817241      0.820112      0.541269
  C      -6.050595      1.234040      0.042601
  C      -6.517733      0.780643     -1.202909
  C      -7.832037      1.209868     -1.728969
  C      -8.027888      1.419390     -3.105535
  C      -9.268491      1.821525     -3.598573
  C     -10.342100      2.021840     -2.726933
  C     -10.162442      1.817970     -1.356915
  C      -8.920923      1.416740     -0.863929
  C      -5.690931     -0.092811     -1.932082
  C      -4.458594     -0.504449     -1.429208
  C      -6.555693     -1.357856      3.223541
  C      -5.871634     -2.167037      4.330558
  C      -6.882099     -2.625590      5.397881
  C      -6.210015     -3.271755      6.616645
  C      -7.071750     -4.235801      7.391480
  C      -7.611086     -5.373051      6.771723
  C      -8.362179     -6.300944      7.486584
  C      -8.608942     -6.131898      8.860538
  C      -9.385550     -7.129845      9.625180
  C      -9.325781     -8.495253      9.295934
  C     -10.048605     -9.440753     10.022846
  C     -10.845828     -9.040793     11.099243
  C     -10.909315     -7.689371     11.441904
  C     -10.188546     -6.745153     10.713524
  C      -8.072247     -4.991691      9.479852
  C      -7.319025     -4.066187      8.759643
  C      -0.997790     -5.072603      7.174041
  C      -2.454782     -4.629827      7.007943
  C      -3.389058     -5.102041      8.154372
  C      -3.020918     -6.388728      8.917557
  C      -4.056209     -6.680804      9.975302
  C      -4.117077     -5.912546     11.147022
  C      -5.118353     -6.121558     12.091809
  C      -6.097495     -7.113923     11.903005
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  C      -7.702988     -8.584868     13.154813
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  C      -9.289186     -7.658232     14.730758
  C      -8.786232     -6.381137     14.472950
  C      -7.746672     -6.207400     13.559514
  C      -6.019958     -7.897993     10.741506
  C      -5.021246     -7.679404      9.794809
  H       0.359383     -2.997069      1.744059
  H      -0.108338     -1.576464      0.786943
  H      -0.561309     -3.195589      0.225108
  H      -1.580790     -1.681819      2.701893
  H      -3.807847     -1.895190      1.711490
  H      -3.152826     -2.691600      0.277000
  H      -1.942598     -0.643881     -0.381010
  H      -2.340435      0.133574      1.162194
  H      -4.472405      1.201702      1.505961
  H      -6.651482      1.942901      0.615218
  H      -7.190619      1.289937     -3.793654
  H      -9.395763      1.988225     -4.669520
  H     -11.312902      2.336308     -3.113120
  H     -10.996726      1.965520     -0.668919
  H      -8.797567      1.236754      0.205659
  H      -6.029099     -0.470500     -2.898822
  H      -3.840534     -1.189309     -2.015805
  H      -7.416437     -1.891463      2.796345
  H      -5.858332     -1.113854      2.410833
  H      -6.933768     -0.414516      3.643053
  H      -5.145835     -1.502436      4.824931
  H      -7.597401     -3.324997      4.939448
  H      -7.475612     -1.751391      5.709095
  H      -5.831545     -2.489849      7.293145
  H      -5.324547     -3.825707      6.255791
  H      -7.443521     -5.540887      5.704306
  H      -8.777152     -7.166878      6.968603
  H      -8.684060     -8.823679      8.475561
  H      -9.979545    -10.496485      9.756201
  H     -11.406810     -9.780337     11.672811
  H     -11.517119     -7.367036     12.288855
  H     -10.257503     -5.691144     10.985614
  H      -8.211877     -4.847981     10.552002
  H      -6.894437     -3.201990      9.275942
  H      -0.374813     -4.626135      6.386007
  H      -0.609953     -4.740449      8.147816
  H      -0.886656     -6.164788      7.126569
  H      -2.468835     -3.533926      7.027036
  H      -3.436739     -4.287495      8.894031
  H      -4.413224     -5.199762      7.766290
  H      -2.032106     -6.272586      9.387984
  H      -2.947595     -7.250286      8.236568
  H      -3.363521     -5.140811     11.325288
  H      -5.134158     -5.519679     13.002287
  H      -7.277067     -9.452242     12.649218
  H      -9.125904     -9.761127     14.262634
  H     -10.103568     -7.794577     15.444140
  H      -9.210772     -5.514122     14.981365
  H      -7.378511     -5.201840     13.344717
  H      -6.780643     -8.657829     10.555602
  H      -4.999126     -8.288149      8.886847
  N      -2.582315     -1.965100      4.978102
  H      -3.149344     -1.160471      5.260055
  H      -1.594626     -1.739565      5.133960
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900205413353
  N      -2.080704     -3.682816      2.614936
  C      -1.979599     -4.872886      1.769803
  C      -2.608950     -6.055350      2.479983
  N      -3.805441     -5.597163      3.223195
  C      -4.939079     -5.238076      2.337107
  C      -5.863593     -4.287770      3.078405
  N      -5.069809     -3.300238      3.816775
  Mo     -3.191603     -3.658134      4.238472
  N      -2.926279     -5.011834      5.636861
  C      -3.198061     -6.432304      5.424032
  C      -4.188686     -6.560087      4.282055
  H      -3.645830     -6.876108      6.325561
  H      -2.267718     -6.993578      5.223468
  H      -5.188661     -6.281065      4.639135
  H      -4.236632     -7.586500      3.880318
  H      -6.522503     -3.791981      2.348158
  H      -6.523991     -4.845241      3.766864
  H      -4.523149     -4.733547      1.455863
  H      -5.473692     -6.141069      1.996990
  H      -0.928354     -5.109227      1.539009
  H      -2.475506     -4.686160      0.799899
  H      -1.906176     -6.464388      3.217644
  H      -2.867915     -6.860757      1.772094
  C      -0.437374     -2.539570      1.113311
  C      -1.736866     -2.415628      1.910583
  C      -2.924088     -1.933566      1.061889
  C      -2.723305     -0.555620      0.412307
  C      -4.016060     -0.051010     -0.174422
  C      -4.840662      0.824686      0.544054
  C      -6.075882      1.229071      0.041186
  C      -6.535157      0.771019     -1.205546
  C      -7.849566      1.191717     -1.738309
  C      -8.038810      1.400193     -3.115967
  C      -9.278948      1.795141     -3.616397
  C     -10.358269      1.989295     -2.750799
  C     -10.185305      1.785990     -1.379481
  C      -8.944572      1.392310     -0.879227
  C      -5.700346     -0.097940     -1.930707
  C      -4.466718     -0.500012     -1.423910
  C      -6.543262     -1.342312      3.287588
  C      -5.848253     -2.168443      4.374855
  C      -6.846507     -2.641965      5.446730
  C      -6.162365     -3.302371      6.651112
  C      -7.020259     -4.270169      7.425225
  C      -7.575186     -5.395965      6.797697
  C      -8.339770     -6.317805      7.506187
  C      -8.581373     -6.156002      8.882114
  C      -9.386304     -7.140639      9.635790
  C      -9.364815     -8.504182      9.292085
  C     -10.121793     -9.435311     10.002370
  C     -10.918348     -9.022653     11.073208
  C     -10.947301     -7.672592     11.428060
  C     -10.189416     -6.742942     10.718661
  C      -8.022411     -5.031353      9.511162
  C      -7.258965     -4.109597      8.796044
  C      -0.977762     -5.105995      7.169772
  C      -2.430278     -4.651580      6.995129
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  C      -3.025135     -6.396299      8.910261
  C      -4.072652     -6.673589      9.959655
  C      -4.145460     -5.889301     11.120107
  C      -5.152104     -6.088755     12.060650
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  C      -9.288407     -7.639825     14.738338
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  C      -7.781483     -6.181692     13.530755
  C      -6.038631     -7.885543     10.728172
  C      -5.034965     -7.675341      9.784078
  H       0.364984     -2.965171      1.732203
  H      -0.114743     -1.543054      0.783931
  H      -0.559804     -3.162255      0.215799
  H      -1.580270     -1.667486      2.703084
  H      -3.809988     -1.886753      1.714949
  H      -3.151976     -2.674141      0.277143
  H      -1.950483     -0.614816     -0.369027
  H      -2.361415      0.154353      1.174341
  H      -4.502316      1.208062      1.510388
  H      -6.683928      1.934360      0.610556
  H      -7.196303      1.277113     -3.798872
  H      -9.400971      1.961382     -4.688122
  H     -11.328542      2.298314     -3.142612
  H     -11.024296      1.928092     -0.695946
  H      -8.826477      1.213906      0.191356
  H      -6.033674     -0.479489     -2.897493
  H      -3.841588     -1.180572     -2.008022
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  H      -5.852999     -1.082161      2.473991
  H      -6.920257     -0.407713      3.726000
  H      -5.117583     -1.511665      4.872790
  H      -7.566736     -3.335164      4.986099
  H      -7.436840     -1.772604      5.775631
  H      -5.773953     -2.527940      7.330559
  H      -5.281877     -3.852752      6.275842
  H      -7.418141     -5.553058      5.726839
  H      -8.776598     -7.168599      6.980381
  H      -8.726725     -8.842394      8.473347
  H     -10.082802    -10.490032      9.723983
  H     -11.507846     -9.750736     11.632546
  H     -11.559822     -7.340354     12.267339
  H     -10.234263     -5.688893     10.996695
  H      -8.160713     -4.892698     10.584368
  H      -6.825219     -3.252894      9.317700
  H      -0.346020     -4.664945      6.385999
  H      -0.592913     -4.778740      8.146255
  H      -0.876804     -6.198931      7.121819
  H      -2.434871     -3.555320      7.014023
  H      -3.423165     -4.292132      8.869628
  H      -4.398214     -5.204185      7.741201
  H      -2.040310     -6.283215      9.389665
  H      -2.949739     -7.263341      8.236727
  H      -3.394783     -5.113920     11.294900
  H      -5.172115     -5.477682     12.964890
  H      -7.267506     -9.432845     12.663865
  H      -9.096865     -9.746752     14.298801
  H     -10.092272     -7.779206     15.462974
  H      -9.243164     -5.490072     14.955864
  H      -7.428448     -5.174039     13.302036
  H      -6.792271     -8.653620     10.549509
  H      -5.004201     -8.296871      8.885142
  N      -2.552950     -1.975014      4.989273
  H      -3.114237     -1.165679      5.268864
  H      -1.563704     -1.755168      5.144032
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900242367230
  N      -2.064360     -3.671096      2.612954
  C      -1.962560     -4.858268      1.763865
  C      -2.589686     -6.043819      2.471048
  N      -3.784343     -5.588753      3.219177
  C      -4.919916     -5.224866      2.337587
  C      -5.843709     -4.279640      3.086478
  N      -5.049419     -3.296737      3.830640
  Mo     -3.168622     -3.653864      4.241065
  N      -2.897798     -5.013660      5.632417
  C      -3.171989     -6.433238      5.415083
  C      -4.164705     -6.556657      4.274334
  H      -3.618081     -6.879913      6.315923
  H      -2.242547     -6.994516      5.210511
  H      -5.164666     -6.281346      4.633964
  H      -4.211662     -7.581268      3.867867
  H      -6.503905     -3.779206      2.360441
  H      -6.502702     -4.841896      3.772434
  H      -4.505744     -4.715251      1.458440
  H      -5.454982     -6.126046      1.993244
  H      -0.911202     -5.092307      1.531208
  H      -2.459782     -4.669316      0.795116
  H      -1.885071     -6.455542      3.205415
  H      -2.850218     -6.846533      1.760681
  C      -0.430751     -2.516121      1.109012
  C      -1.728552     -2.400745      1.910320
  C      -2.921158     -1.924255      1.066066
  C      -2.730158     -0.545159      0.416281
  C      -4.027358     -0.049235     -0.168177
  C      -4.854832      0.823955      0.550131
  C      -6.093548      1.220320      0.049246
  C      -6.553434      0.756192     -1.195022
  C      -7.870970      1.169002     -1.726284
  C      -8.063769      1.372507     -3.104198
  C      -9.306773      1.759794     -3.603595
  C     -10.385413      1.951007     -2.736616
  C     -10.208955      1.752535     -1.364960
  C      -8.965427      1.366591     -0.865753
  C      -5.716052     -0.110748     -1.919633
  C      -4.479058     -0.504720     -1.414913
  C      -6.518489     -1.330282      3.325395
  C      -5.829197     -2.173043      4.403324
  C      -6.831463     -2.660506      5.465079
  C      -6.150496     -3.342049      6.659045
  C      -7.019904     -4.299742      7.432527
  C      -7.590071     -5.416822      6.802843
  C      -8.367498     -6.329189      7.509773
  C      -8.605895     -6.166732      8.886218
  C      -9.421712     -7.143520      9.638634
  C      -9.417329     -8.506331      9.291018
  C     -10.184284     -9.430234      9.999965
  C     -10.974392     -9.010923     11.072777
  C     -10.987080     -7.661406     11.430963
  C     -10.218678     -6.739029     10.723408
  C      -8.031767     -5.050856      9.517306
  C      -7.256418     -4.137924      8.803522
  C      -0.949678     -5.119097      7.165213
  C      -2.400139     -4.657937      6.991291
  C      -3.346936     -5.114811      8.132573
  C      -3.008340     -6.405180      8.901534
  C      -4.062065     -6.676781      9.946021
  C      -4.124856     -5.902527     11.113682
  C      -5.137464     -6.093497     12.049419
  C      -6.127637     -7.073138     11.856438
  C      -7.218011     -7.257543     12.838120
  C      -7.736536     -8.533841     13.115267
  C      -8.763379     -8.703159     14.042272
  C      -9.296813     -7.599970     14.712530
  C      -8.794651     -6.324159     14.444735
  C      -7.766221     -6.155571     13.518400
  C      -6.052197     -7.860510     10.696334
  C      -5.041715     -7.659245      9.757365
  H       0.375939     -2.938166      1.724682
  H      -0.114745     -1.517285      0.780269
  H      -0.552493     -3.138047      0.210897
  H      -1.573656     -1.653397      2.703932
  H      -3.805170     -1.882068      1.721925
  H      -3.147705     -2.665867      0.281916
  H      -1.958092     -0.599262     -0.366202
  H      -2.371572      0.167316      1.177564
  H      -4.516321      1.211629      1.514719
  H      -6.703901      1.924171      0.617921
  H      -7.221859      1.251834     -3.788214
  H      -9.431545      1.922289     -4.675602
  H     -11.357912      2.254006     -3.127593
  H     -11.047407      1.892230     -0.680288
  H      -8.844646      1.191937      0.205191
  H      -6.050020     -0.497073     -2.884296
  H      -3.851792     -1.183655     -1.998637
  H      -7.375904     -1.854428      2.880008
  H      -5.822867     -1.054833      2.521387
  H      -6.900978     -0.404177      3.776768
  H      -5.100288     -1.524496      4.914574
  H      -7.553651     -3.343739      4.992617
  H      -7.418778     -1.794388      5.807442
  H      -5.743042     -2.579097      7.340462
  H      -5.282849     -3.904236      6.272721
  H      -7.434765     -5.573712      5.731603
  H      -8.816423     -7.173008      6.982751
  H      -8.784727     -8.849921      8.470308
  H     -10.158381    -10.484596      9.718583
  H     -11.572104     -9.733262     11.630813
  H     -11.596032     -7.323919     12.270692
  H     -10.251064     -5.685074     11.003605
  H      -8.167245     -4.912806     10.591005
  H      -6.810644     -3.288323      9.326714
  H      -0.315383     -4.679165      6.382955
  H      -0.563880     -4.796440      8.142853
  H      -0.854148     -6.212370      7.114377
  H      -2.400098     -3.561581      7.011806
  H      -3.384482     -4.297042      8.869148
  H      -4.370927     -5.195462      7.740064
  H      -2.024276     -6.302015      9.384624
  H      -2.937942     -7.270114      8.224812
  H      -3.361560     -5.141748     11.297809
  H      -5.149219     -5.491075     12.959620
  H      -7.315780     -9.405024     12.610143
  H      -9.147432     -9.704355     14.245496
  H     -10.100957     -7.733307     15.437982
  H      -9.210673     -5.454111     14.956103
  H      -7.394082     -5.152121     13.302098
  H      -6.818500     -8.613717     10.508318
  H      -5.019780     -8.271508      8.851814
  N      -2.530342     -1.971983      4.995325
  H      -3.090740     -1.158815      5.264995
  H      -1.541631     -1.754506      5.156271
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900323100312
  N      -2.043134     -3.651378      2.608749
  C      -1.932892     -4.837536      1.759369
  C      -2.555565     -6.026642      2.464962
  N      -3.750441     -5.576622      3.215593
  C      -4.887634     -5.211436      2.336703
  C      -5.815389     -4.275725      3.092647
  N      -5.025344     -3.295198      3.844681
  Mo     -3.140249     -3.642281      4.241769
  N      -2.859947     -5.005354      5.627868
  C      -3.133777     -6.425030      5.408845
  C      -4.126471     -6.549101      4.267852
  H      -3.579148     -6.872764      6.309454
  H      -2.203896     -6.985323      5.203672
  H      -5.128595     -6.281482      4.627326
  H      -4.167510     -7.572694      3.858106
  H      -6.477974     -3.772452      2.370579
  H      -6.471633     -4.845855      3.774861
  H      -4.475447     -4.694197      1.461124
  H      -5.419360     -6.112361      1.986486
  H      -0.879684     -5.065675      1.529222
  H      -2.428619     -4.651179      0.789443
  H      -1.849105     -6.437929      3.197798
  H      -2.814632     -6.828718      1.753348
  C      -0.422121     -2.481743      1.102236
  C      -1.719690     -2.378111      1.905506
  C      -2.918104     -1.912934      1.063270
  C      -2.739587     -0.532651      0.412723
  C      -4.041488     -0.047326     -0.170114
  C      -4.872051      0.824043      0.546843
  C      -6.113773      1.212338      0.046895
  C      -6.573465      0.741672     -1.194992
  C      -7.893120      1.147697     -1.726244
  C      -8.087768      1.345588     -3.104712
  C      -9.332486      1.726967     -3.604512
  C     -10.410916      1.917721     -2.737292
  C     -10.232643      1.724743     -1.365005
  C      -8.987500      1.344763     -0.865430
  C      -5.733434     -0.124302     -1.917725
  C      -4.493622     -0.510249     -1.413934
  C      -6.499785     -1.324563      3.379572
  C      -5.813988     -2.190143      4.441140
  C      -6.817663     -2.709130      5.485801
  C      -6.133054     -3.422606      6.657740
  C      -7.018384     -4.354715      7.443102
  C      -7.611524     -5.464875      6.822379
  C      -8.410815     -6.352593      7.536219
  C      -8.647657     -6.171248      8.910717
  C      -9.483896     -7.124451      9.671240
  C      -9.507529     -8.490033      9.334903
  C     -10.294726     -9.391784     10.050103
  C     -11.078134     -8.947110     11.117277
  C     -11.063565     -7.594493     11.463873
  C     -10.274125     -6.694378     10.750985
  C      -8.049784     -5.062751      9.532731
  C      -7.252727     -4.174207      8.811979
  C      -0.913134     -5.112997      7.162776
  C      -2.363088     -4.650874      6.987276
  C      -3.309003     -5.107386      8.128805
  C      -2.977228     -6.402489      8.893170
  C      -4.041889     -6.676072      9.925631
  C      -4.097588     -5.924172     11.107937
  C      -5.119205     -6.114963     12.033736
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  C      -7.220765     -7.258461     12.792185
  C      -7.762017     -8.531253     13.040293
  C      -8.785612     -8.704543     13.970193
  C      -9.292877     -7.608931     14.672250
  C      -8.769887     -6.336029     14.431547
  C      -7.745061     -6.163411     13.502083
  C      -6.060184     -7.835023     10.638500
  C      -5.040086     -7.634145      9.709743
  H       0.389163     -2.896924      1.716494
  H      -0.115262     -1.480056      0.773494
  H      -0.539683     -3.104344      0.204042
  H      -1.570220     -1.629402      2.698907
  H      -3.801369     -1.877491      1.720401
  H      -3.139484     -2.656801      0.279800
  H      -1.967492     -0.580309     -0.370163
  H      -2.386112      0.183186      1.173267
  H      -4.533827      1.217076      1.509369
  H      -6.726443      1.915500      0.613901
  H      -7.246004      1.225547     -3.788990
  H      -9.458711      1.885215     -4.677002
  H     -11.384714      2.216168     -3.128532
  H     -11.070983      1.864069     -0.680123
  H      -8.865248      1.174597      0.206096
  H      -6.067423     -0.515992     -2.880202
  H      -3.864012     -1.188072     -1.996438
  H      -7.343528     -1.845716      2.905412
  H      -5.796439     -1.016635      2.594159
  H      -6.900962     -0.417359      3.852621
  H      -5.092028     -1.551180      4.974219
  H      -7.538204     -3.381148      4.994933
  H      -7.406103     -1.854289      5.853567
  H      -5.683482     -2.677885      7.333082
  H      -5.294424     -4.009683      6.246622
  H      -7.455138     -5.634741      5.753022
  H      -8.877196     -7.191580      7.016684
  H      -8.881796     -8.853803      8.517674
  H     -10.290465    -10.448776      9.777361
  H     -11.692460     -9.651952     11.679618
  H     -11.669074     -7.236873     12.297698
  H     -10.286080     -5.637348     11.021194
  H      -8.183082     -4.912411     10.605112
  H      -6.788158     -3.330321      9.328037
  H      -0.276947     -4.673625      6.381843
  H      -0.529064     -4.790990      8.141317
  H      -0.818621     -6.206359      7.112100
  H      -2.362962     -3.554424      7.008380
  H      -3.340162     -4.292258      8.868756
  H      -4.334215     -5.181456      7.738968
  H      -1.997873     -6.301888      9.386109
  H      -2.901188     -7.264185      8.213037
  H      -3.320722     -5.182360     11.311807
  H      -5.124500     -5.532114     12.956627
  H      -7.360075     -9.397468     12.511625
  H      -9.187411     -9.703122     14.150813
  H     -10.093974     -7.745717     15.400410
  H      -9.166727     -5.471199     14.966589
  H      -7.355314     -5.161989     13.308810
  H      -6.838874     -8.570538     10.431687
  H      -5.024549     -8.226815      8.791081
  N      -2.511180     -1.956291      4.995330
  H      -3.074676     -1.139503      5.246555
  H      -1.524585     -1.736210      5.165315
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900383204503
  N      -2.025244     -3.641102      2.606156
  C      -1.903601     -4.830354      1.762711
  C      -2.524765     -6.019505      2.470063
  N      -3.722564     -5.570542      3.216253
  C      -4.857346     -5.207922      2.333334
  C      -5.792449     -4.278846      3.088069
  N      -5.010611     -3.297837      3.847857
  Mo     -3.122255     -3.632093      4.239611
  N      -2.836106     -4.991831      5.627058
  C      -3.109007     -6.412565      5.412502
  C      -4.098869     -6.541854      4.269381
  H      -3.556115     -6.856728      6.313949
  H      -2.178439     -6.973269      5.211798
  H      -5.103583     -6.278294      4.625158
  H      -4.134362     -7.566395      3.861380
  H      -6.454352     -3.775965      2.364926
  H      -6.448804     -4.853689      3.766028
  H      -4.443089     -4.686317      1.461365
  H      -5.384002     -6.110050      1.978465
  H      -0.847721     -5.054005      1.540386
  H      -2.393781     -4.651207      0.788660
  H      -1.819440     -6.427047      3.206021
  H      -2.780021     -6.824304      1.760124
  C      -0.413875     -2.467853      1.092044
  C      -1.710486     -2.368647      1.897464
  C      -2.913181     -1.912738      1.056282
  C      -2.741431     -0.533711      0.400991
  C      -4.047115     -0.051381     -0.175739
  C      -4.872133      0.824329      0.542281
  C      -6.116200      1.212349      0.047925
  C      -6.583620      0.737400     -1.189442
  C      -7.904737      1.145314     -1.715666
  C      -8.105330      1.338602     -3.093926
  C      -9.351117      1.722474     -3.589250
  C     -10.424639      1.920220     -2.717615
  C     -10.240436      1.731815     -1.345431
  C      -8.994269      1.349396     -0.850344
  C      -5.749478     -0.133666     -1.912960
  C      -4.507455     -0.519508     -1.414616
  C      -6.490254     -1.326621      3.410540
  C      -5.812795     -2.211429      4.460734
  C      -6.822143     -2.762483      5.482691
  C      -6.134935     -3.508436      6.631047
  C      -7.033318     -4.414002      7.431391
  C      -7.640230     -5.525207      6.825768
  C      -8.453331     -6.390528      7.551176
  C      -8.689768     -6.184356      8.922398
  C      -9.534816     -7.118280      9.697082
  C      -9.571529     -8.488146      9.379808
  C     -10.368620     -9.371883     10.106393
  C     -11.148662     -8.904739     11.166269
  C     -11.119845     -7.547849     11.494903
  C     -10.320793     -6.665625     10.770692
  C      -8.080227     -5.073466      9.528372
  C      -7.269089     -4.207267      8.796093
  C      -0.889174     -5.089089      7.162885
  C      -2.340671     -4.632514      6.985501
  C      -3.282747     -5.090404      8.129184
  C      -2.947420     -6.384631      8.894480
  C      -4.019672     -6.663677      9.917285
  C      -4.071303     -5.932002     11.112166
  C      -5.100236     -6.125294     12.029301
  C      -6.119284     -7.063842     11.788794
  C      -7.218028     -7.254686     12.760176
  C      -7.777713     -8.524362     12.981708
  C      -8.800697     -8.702906     13.911280
  C      -9.289487     -7.615711     14.638824
  C      -8.750067     -6.345212     14.422765
  C      -7.725962     -6.167269     13.493595
  C      -6.058258     -7.806151     10.598074
  C      -5.030150     -7.603593      9.678674
  H       0.400640     -2.877148      1.706004
  H      -0.112648     -1.465499      0.760145
  H      -0.529630     -3.093487      0.195695
  H      -1.563578     -1.616459      2.688028
  H      -3.795038     -1.878577      1.715279
  H      -3.133105     -2.660098      0.275693
  H      -1.972767     -0.581584     -0.385237
  H      -2.385393      0.184883      1.157791
  H      -4.527637      1.221718      1.500844
  H      -6.724225      1.919286      0.615247
  H      -7.267413      1.213195     -3.781894
  H      -9.481953      1.877137     -4.661729
  H     -11.399214      2.220695     -3.105352
  H     -11.074934      1.876633     -0.657045
  H      -8.867551      1.183046      0.221285
  H      -6.089623     -0.529093     -2.871765
  H      -3.882391     -1.200875     -1.997897
  H      -7.312765     -1.847461      2.900099
  H      -5.774425     -0.983494      2.651434
  H      -6.918808     -0.441166      3.900631
  H      -5.101545     -1.581006      5.018410
  H      -7.538094     -3.423648      4.970824
  H      -7.414060     -1.920925      5.874721
  H      -5.642132     -2.783660      7.298139
  H      -5.327355     -4.118623      6.192803
  H      -7.479640     -5.714072      5.760111
  H      -8.928121     -7.232404      7.044163
  H      -8.949682     -8.869748      8.567750
  H     -10.374811    -10.432442      9.847985
  H     -11.770911     -9.595437     11.737369
  H     -11.722432     -7.172705     12.323188
  H     -10.322280     -5.604832     11.026136
  H      -8.213510     -4.905457     10.598137
  H      -6.793230     -3.362539      9.300391
  H      -0.253273     -4.649765      6.381746
  H      -0.507603     -4.763472      8.141247
  H      -0.791159     -6.182293      7.115364
  H      -2.345038     -3.535908      7.003965
  H      -3.313261     -4.275365      8.869392
  H      -4.308513     -5.166914      7.742151
  H      -1.973382     -6.276424      9.396050
  H      -2.859096     -7.245537      8.214896
  H      -3.285001     -5.204983     11.332629
  H      -5.102050     -5.559746     12.962871
  H      -7.389521     -9.384776     12.433698
  H      -9.217069     -9.699049     14.070921
  H     -10.089843     -7.757017     15.366920
  H      -9.133564     -5.486261     14.976661
  H      -7.323376     -5.167436     13.319842
  H      -6.846275     -8.527072     10.374880
  H      -5.017305     -8.180028      8.749622
  N      -2.508517     -1.936038      4.984371
  H      -3.076785     -1.114090      5.205722
  H      -1.525509     -1.711253      5.168002
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900425596494
  N      -2.022367     -3.650924      2.602646
  C      -1.890269     -4.844834      1.767288
  C      -2.506736     -6.033430      2.479873
  N      -3.709367     -5.587253      3.219600
  C      -4.842601     -5.236056      2.330102
  C      -5.786956     -4.309666      3.076064
  N      -5.015162     -3.321003      3.836129
  Mo     -3.124979     -3.639272      4.232765
  N      -2.831932     -4.989116      5.627584
  C      -3.097714     -6.412553      5.422880
  C      -4.083741     -6.554246      4.277766
  H      -3.545470     -6.851727      6.326565
  H      -2.164164     -6.970703      5.229052
  H      -5.090877     -6.293876      4.629578
  H      -4.112593     -7.581493      3.876070
  H      -6.448223     -3.814142      2.347283
  H      -6.443209     -4.885316      3.753170
  H      -4.427494     -4.715349      1.458031
  H      -5.361967     -6.142982      1.976727
  H      -0.832044     -5.063640      1.551283
  H      -2.376964     -4.675153      0.789754
  H      -1.801398     -6.432413      3.220458
  H      -2.755185     -6.843952      1.774035
  C      -0.415165     -2.483422      1.080148
  C      -1.709977     -2.381157      1.887991
  C      -2.913898     -1.926129      1.047953
  C      -2.740400     -0.547030      0.392385
  C      -4.046649     -0.055305     -0.174976
  C      -4.861194      0.823656      0.550978
  C      -6.105154      1.222629      0.065295
  C      -6.582882      0.756080     -1.171281
  C      -7.903397      1.176962     -1.688727
  C      -8.109514      1.378474     -3.064946
  C      -9.354392      1.775992     -3.551807
  C     -10.421427      1.979483     -2.673508
  C     -10.231665      1.782908     -1.303257
  C      -8.986415      1.386804     -0.816657
  C      -5.759441     -0.118556     -1.902699
  C      -4.517411     -0.515510     -1.412872
  C      -6.503783     -1.358840      3.388649
  C      -5.828306     -2.238955      4.443266
  C      -6.839321     -2.798741      5.459338
  C      -6.147955     -3.550618      6.600858
  C      -7.045083     -4.449786      7.409386
  C      -7.639379     -5.574529      6.816396
  C      -8.451225     -6.434569      7.549154
  C      -8.698690     -6.209104      8.915509
  C      -9.542409     -7.137063      9.698839
  C      -9.567830     -8.511755      9.402243
  C     -10.365926     -9.389366     10.135169
  C     -11.157301     -8.911401     11.181691
  C     -11.137951     -7.549890     11.491424
  C     -10.338970     -6.673589     10.760075
  C      -8.102130     -5.084364      9.508528
  C      -7.292009     -4.223488      8.768818
  C      -0.884487     -5.064518      7.164111
  C      -2.338585     -4.617447      6.983218
  C      -3.278823     -5.074219      8.128980
  C      -2.931992     -6.358365      8.906504
  C      -4.005028     -6.639500      9.927917
  C      -4.067643     -5.899480     11.117129
  C      -5.100240     -6.092979     12.030326
  C      -6.111295     -7.040722     11.791600
  C      -7.215700     -7.230454     12.756694
  C      -7.769283     -8.501686     12.984259
  C      -8.798701     -8.678865     13.906913
  C      -9.301084     -7.588572     14.620437
  C      -8.768400     -6.316449     14.397633
  C      -7.737474     -6.139943     13.475716
  C      -6.037528     -7.792731     10.607890
  C      -5.006149     -7.590195      9.692590
  H       0.400578     -2.890805      1.693741
  H      -0.114397     -1.482220      0.744392
  H      -0.532862     -3.111978      0.186087
  H      -1.561299     -1.626259      2.675651
  H      -3.794739     -1.890717      1.708262
  H      -3.135788     -2.673598      0.267981
  H      -1.976910     -0.598284     -0.398643
  H      -2.375553      0.168839      1.147584
  H      -4.507985      1.215594      1.508622
  H      -6.704651      1.931847      0.638822
  H      -7.276459      1.248779     -3.758051
  H      -9.489472      1.936949     -4.622806
  H     -11.395205      2.290831     -3.054623
  H     -11.061028      1.932228     -0.609620
  H      -8.855531      1.214624      0.253516
  H      -6.107814     -0.507606     -2.861158
  H      -3.900699     -1.199072     -2.002419
  H      -7.310672     -1.889214      2.863395
  H      -5.781951     -1.001850      2.641912
  H      -6.952472     -0.482253      3.876781
  H      -5.124025     -1.604574      5.005631
  H      -7.551036     -3.460762      4.942870
  H      -7.435718     -1.962586      5.856201
  H      -5.643009     -2.829722      7.263351
  H      -5.348480     -4.164130      6.152612
  H      -7.467773     -5.778646      5.755310
  H      -8.915946     -7.287563      7.051697
  H      -8.937376     -8.901719      8.600871
  H     -10.363870    -10.453578      9.892215
  H     -11.779984     -9.597356     11.758050
  H     -11.747626     -7.166574     12.310827
  H     -10.347995     -5.609307     11.000428
  H      -8.244036     -4.901625     10.574719
  H      -6.825491     -3.368040      9.263588
  H      -0.250624     -4.627724      6.379887
  H      -0.505059     -4.729536      8.140098
  H      -0.780587     -6.157522      7.124988
  H      -2.349343     -3.520783      6.994079
  H      -3.319006     -4.253485      8.862362
  H      -4.302835     -5.163965      7.740069
  H      -1.961330     -6.233894      9.410820
  H      -2.830426     -7.224359      8.235169
  H      -3.287884     -5.164850     11.335544
  H      -5.111285     -5.520014     12.959256
  H      -7.371260     -9.364210     12.446923
  H      -9.210243     -9.676174     14.071305
  H     -10.106594     -7.728948     15.343030
  H      -9.162418     -5.455189     14.940387
  H      -7.341117     -5.138810     13.295306
  H      -6.819599     -8.520532     10.386396
  H      -4.982789     -8.175872      8.769571
  N      -2.530708     -1.930877      4.965510
  H      -3.106838     -1.108971      5.166032
  H      -1.551365     -1.696793      5.157125
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900460585749
  N      -2.014742     -3.646026      2.602495
  C      -1.871198     -4.839365      1.768201
  C      -2.478901     -6.032687      2.480419
  N      -3.687013     -5.595965      3.216659
  C      -4.819556     -5.254135      2.322709
  C      -5.774674     -4.335836      3.064496
  N      -5.014593     -3.343404      3.831277
  Mo     -3.121559     -3.643783      4.229937
  N      -2.812162     -4.990994      5.623247
  C      -3.074590     -6.415377      5.422346
  C      -4.057899     -6.563323      4.275777
  H      -3.523818     -6.852055      6.326719
  H      -2.139535     -6.972422      5.232509
  H      -5.066032     -6.305740      4.626147
  H      -4.082482     -7.591611      3.876524
  H      -6.435434     -3.844206      2.332696
  H      -6.430679     -4.917145      3.736881
  H      -4.404789     -4.728410      1.453514
  H      -5.329608     -6.164833      1.965639
  H      -0.810718     -5.049858      1.554868
  H      -2.357089     -4.674764      0.789244
  H      -1.771690     -6.425028      3.222809
  H      -2.719046     -6.845719      1.774538
  C      -0.410791     -2.468977      1.084191
  C      -1.707054     -2.374007      1.890503
  C      -2.911301     -1.921462      1.049466
  C      -2.743781     -0.536944      0.403472
  C      -4.051169     -0.045320     -0.160998
  C      -4.872099      0.819834      0.574251
  C      -6.116271      1.219816      0.090380
  C      -6.588089      0.768210     -1.153955
  C      -7.908891      1.190242     -1.669649
  C      -8.112195      1.409345     -3.043559
  C      -9.357180      1.808981     -3.528256
  C     -10.427317      1.997240     -2.650082
  C     -10.240389      1.782933     -1.282263
  C      -8.994929      1.384530     -0.797833
  C      -5.758384     -0.092450     -1.894755
  C      -4.515893     -0.490607     -1.406553
  C      -6.512892     -1.388808      3.383430
  C      -5.839497     -2.269333      4.438356
  C      -6.854118     -2.839951      5.447351
  C      -6.163550     -3.611908      6.576530
  C      -7.063536     -4.501453      7.392326
  C      -7.653086     -5.635928      6.813588
  C      -8.467449     -6.485553      7.555613
  C      -8.722793     -6.239294      8.916805
  C      -9.570943     -7.154890      9.709376
  C      -9.591854     -8.534329      9.436627
  C     -10.397592     -9.399934     10.175747
  C     -11.200414     -8.904784     11.205521
  C     -11.183544     -7.538482     11.493628
  C     -10.377656     -6.674275     10.755618
  C      -8.131586     -5.104419      9.495320
  C      -7.318295     -4.254483      8.746781
  C      -0.859299     -5.072838      7.151505
  C      -2.311254     -4.616795      6.975074
  C      -3.251700     -5.065362      8.124461
  C      -2.916117     -6.355959      8.896408
  C      -3.990212     -6.630964      9.918820
  C      -4.041519     -5.897142     11.112283
  C      -5.075590     -6.082288     12.025802
  C      -6.099536     -7.015009     11.782888
  C      -7.207065     -7.193420     12.746500
  C      -7.779767     -8.457368     12.967262
  C      -8.813491     -8.623376     13.886906
  C      -9.301750     -7.529047     14.604244
  C      -8.749745     -6.264302     14.388714
  C      -7.713967     -6.098899     13.469771
  C      -6.036995     -7.761436     10.595009
  C      -5.003846     -7.567784      9.679913
  H       0.406225     -2.872591      1.698577
  H      -0.114732     -1.466081      0.749364
  H      -0.524377     -3.097513      0.189583
  H      -1.562923     -1.620132      2.679980
  H      -3.794124     -1.895137      1.707759
  H      -3.127109     -2.665616      0.264539
  H      -1.980088     -0.579588     -0.387831
  H      -2.382195      0.174453      1.164427
  H      -4.522851      1.201150      1.537538
  H      -6.720812      1.918057      0.672053
  H      -7.276887      1.291389     -3.736160
  H      -9.489991      1.983714     -4.597315
  H     -11.401195      2.310420     -3.029447
  H     -11.071961      1.920378     -0.588768
  H      -8.866209      1.198496      0.270190
  H      -6.101933     -0.469602     -2.859683
  H      -3.894345     -1.163344     -2.003383
  H      -7.302585     -1.926475      2.839907
  H      -5.785045     -1.012846      2.651905
  H      -6.983379     -0.524847      3.873783
  H      -5.141637     -1.633840      5.007302
  H      -7.568500     -3.492751      4.922962
  H      -7.447089     -2.007191      5.856467
  H      -5.638707     -2.904218      7.238195
  H      -5.380053     -4.233728      6.112335
  H      -7.475049     -5.856394      5.756853
  H      -8.928586     -7.346917      7.069487
  H      -8.953067     -8.937207      8.648262
  H     -10.392796    -10.467990      9.950687
  H     -11.829521     -9.581174     11.786307
  H     -11.800014     -7.142057     12.301756
  H     -10.388530     -5.606369     10.979050
  H      -8.279399     -4.905702     10.557757
  H      -6.855346     -3.390966      9.230638
  H      -0.225538     -4.643219      6.363183
  H      -0.473718     -4.737284      8.124796
  H      -0.763200     -6.166690      7.115690
  H      -2.315432     -3.520100      6.982699
  H      -3.280085     -4.246471      8.860372
  H      -4.277877     -5.142412      7.738582
  H      -1.943388     -6.243222      9.399535
  H      -2.823722     -7.219931      8.221043
  H      -3.251575     -5.174509     11.333847
  H      -5.077942     -5.514653     12.957966
  H      -7.394317     -9.322934     12.426122
  H      -9.240369     -9.615063     14.045194
  H     -10.110995     -7.660649     15.324359
  H      -9.131380     -5.400192     14.935553
  H      -7.302811     -5.102831     13.294096
  H      -6.830297     -8.475955     10.369663
  H      -4.988347     -8.150085      8.754703
  N      -2.551765     -1.926950      4.961879
  H      -3.140891     -1.112157      5.154770
  H      -1.577002     -1.679596      5.160321
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900500955408
  N      -1.999399     -3.654957      2.591090
  C      -1.854004     -4.845973      1.753879
  C      -2.451515     -6.043676      2.466892
  N      -3.659707     -5.615333      3.207954
  C      -4.798081     -5.281119      2.318691
  C      -5.756363     -4.368631      3.063707
  N      -5.000627     -3.371218      3.828310
  Mo     -3.103870     -3.660430      4.220580
  N      -2.781299     -5.005822      5.611583
  C      -3.033965     -6.431958      5.411026
  C      -4.020448     -6.585418      4.267893
  H      -3.477329     -6.872187      6.316460
  H      -2.095744     -6.982407      5.217705
  H      -5.027748     -6.331870      4.623056
  H      -4.042089     -7.613625      3.868405
  H      -6.422055     -3.881739      2.333369
  H      -6.407187     -4.953840      3.738072
  H      -4.390238     -4.752854      1.447728
  H      -5.303551     -6.195098      1.963625
  H      -0.793568     -5.050787      1.535029
  H      -2.345588     -4.682199      0.777537
  H      -1.738913     -6.431762      3.206384
  H      -2.688909     -6.857692      1.761245
  C      -0.405483     -2.470953      1.067125
  C      -1.697101     -2.380568      1.881210
  C      -2.906225     -1.927177      1.047882
  C      -2.743362     -0.540346      0.405505
  C      -4.055444     -0.044187     -0.143728
  C      -4.868239      0.817624      0.604457
  C      -6.116919      1.221173      0.135471
  C      -6.601675      0.776245     -1.106274
  C      -7.927897      1.200924     -1.605679
  C      -8.145940      1.427635     -2.976061
  C      -9.396023      1.830105     -3.445045
  C     -10.456616      2.013680     -2.554342
  C     -10.255027      1.791645     -1.189879
  C      -9.004438      1.390438     -0.721153
  C      -5.780090     -0.080715     -1.860180
  C      -4.532849     -0.482256     -1.386929
  C      -6.506251     -1.424384      3.371519
  C      -5.830972     -2.298252      4.430842
  C      -6.847742     -2.866282      5.440397
  C      -6.164225     -3.637299      6.575676
  C      -7.066967     -4.529870      7.384872
  C      -7.640197     -5.673089      6.807300
  C      -8.457200     -6.523605      7.545464
  C      -8.731880     -6.269450      8.901354
  C      -9.583502     -7.185300      9.689650
  C      -9.589037     -8.567208      9.429280
  C     -10.398404     -9.432849     10.164400
  C     -11.220055     -8.935195     11.178021
  C     -11.218399     -7.566243     11.454141
  C     -10.409219     -6.702000     10.719688
  C      -8.156885     -5.125802      9.478918
  C      -7.341423     -4.274764      8.734093
  C      -0.836651     -5.084692      7.149888
  C      -2.286702     -4.626219      6.964334
  C      -3.236582     -5.065850      8.109718
  C      -2.906992     -6.349027      8.895858
  C      -3.984200     -6.610817      9.918616
  C      -4.047744     -5.851583     11.095615
  C      -5.086883     -6.022628     12.006080
  C      -6.104322     -6.965726     11.776523
  C      -7.222004     -7.125179     12.731514
  C      -7.794946     -8.385122     12.973935
  C      -8.842061     -8.531903     13.881589
  C      -9.343458     -7.422051     14.565427
  C      -8.790266     -6.161594     14.329085
  C      -7.741152     -6.015432     13.421992
  C      -6.028065     -7.739275     10.607006
  C      -4.989693     -7.559951      9.694858
  H       0.416606     -2.872769      1.675870
  H      -0.114631     -1.466654      0.731895
  H      -0.522685     -3.098502      0.172308
  H      -1.549879     -1.628788      2.672164
  H      -3.785685     -1.904267      1.710781
  H      -3.124855     -2.669705      0.262137
  H      -1.988141     -0.581399     -0.393932
  H      -2.372717      0.167361      1.165542
  H      -4.508792      1.192982      1.566296
  H      -6.715157      1.916420      0.727138
  H      -7.318074      1.313344     -3.678201
  H      -9.540280      2.010802     -4.511612
  H     -11.434458      2.329130     -2.921450
  H     -11.079003      1.925260     -0.486609
  H      -8.864250      1.198440      0.344349
  H      -6.133905     -0.452386     -2.823529
  H      -3.917975     -1.152326     -1.993557
  H      -7.290466     -1.968938      2.827070
  H      -5.778548     -1.045038      2.641627
  H      -6.984334     -0.562517      3.858188
  H      -5.136013     -1.657636      4.997205
  H      -7.562511     -3.518771      4.915611
  H      -7.440638     -2.031279      5.844878
  H      -5.648274     -2.928671      7.243383
  H      -5.374876     -4.255776      6.117939
  H      -7.448046     -5.899726      5.754288
  H      -8.905846     -7.392057      7.060214
  H      -8.935015     -8.971423      8.654177
  H     -10.381768    -10.502774      9.948907
  H     -11.852445     -9.611454     11.755397
  H     -11.849370     -7.167903     12.250085
  H     -10.431269     -5.632375     10.933949
  H      -8.318634     -4.921734     10.538318
  H      -6.891397     -3.403982      9.217209
  H      -0.198619     -4.660324      6.362163
  H      -0.454263     -4.745453      8.123148
  H      -0.743004     -6.178946      7.119509
  H      -2.287895     -3.529479      6.966641
  H      -3.273368     -4.240266      8.837655
  H      -4.258908     -5.146998      7.714204
  H      -1.934807     -6.234861      9.400007
  H      -2.815794     -7.219967      8.229423
  H      -3.264251     -5.118772     11.306356
  H      -5.099009     -5.433733     12.924916
  H      -7.400011     -9.262377     12.459103
  H      -9.269033     -9.520653     14.057013
  H     -10.163390     -7.538522     15.275996
  H      -9.181301     -5.285852     14.850182
  H      -7.329037     -5.022822     13.229327
  H      -6.816171     -8.462482     10.391477
  H      -4.964792     -8.162962      8.783275
  N      -2.547315     -1.936967      4.947039
  H      -3.140713     -1.121795      5.124948
  H      -1.575044     -1.683951      5.150964
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900508148827
  N      -1.985816     -3.661474      2.581419
  C      -1.841946     -4.848035      1.737709
  C      -2.427475     -6.052008      2.450128
  N      -3.633264     -5.633342      3.200661
  C      -4.780869     -5.304107      2.321676
  C      -5.739647     -4.401092      3.078073
  N      -4.985128     -3.402537      3.841995
  Mo     -3.082137     -3.680044      4.216790
  N      -2.731746     -5.029199      5.596155
  C      -2.985231     -6.455189      5.395725
  C      -3.981131     -6.607730      4.260478
  H      -3.421411     -6.897118      6.303806
  H      -2.048194     -7.004550      5.194197
  H      -4.985155     -6.356189      4.625975
  H      -4.005074     -7.634707      3.858153
  H      -6.413180     -3.915661      2.354049
  H      -6.382934     -4.992876      3.754595
  H      -4.383938     -4.769336      1.449547
  H      -5.282490     -6.220378      1.967132
  H      -0.782620     -5.047019      1.508503
  H      -2.342893     -4.682307      0.766384
  H      -1.707577     -6.437620      3.183790
  H      -2.664272     -6.865250      1.743409
  C      -0.404230     -2.464912      1.052931
  C      -1.690304     -2.383150      1.876626
  C      -2.905876     -1.929053      1.053328
  C      -2.751115     -0.537284      0.419752
  C      -4.068721     -0.038401     -0.113357
  C      -4.878530      0.811095      0.652158
  C      -6.131702      1.217304      0.197700
  C      -6.624172      0.787116     -1.046242
  C      -7.955307      1.214462     -1.530211
  C      -8.184414      1.458383     -2.895861
  C      -9.439084      1.863498     -3.349987
  C     -10.493347      2.032441     -2.448946
  C     -10.280833      1.793028     -1.089075
  C      -9.025602      1.389283     -0.635149
  C      -5.805733     -0.057504     -1.817246
  C      -4.553836     -0.461494     -1.358608
  C      -6.500177     -1.458332      3.405451
  C      -5.821153     -2.340259      4.455755
  C      -6.838255     -2.923302      5.456177
  C      -6.159334     -3.717909      6.577933
  C      -7.069220     -4.610073      7.378463
  C      -7.625326     -5.761760      6.801293
  C      -8.451344     -6.609636      7.532769
  C      -8.753250     -6.342925      8.880366
  C      -9.612332     -7.256849      9.662562
  C      -9.595933     -8.642686      9.424318
  C     -10.413129     -9.506035     10.153497
  C     -11.265519     -9.001967     11.138168
  C     -11.285947     -7.628723     11.392154
  C     -10.468201     -6.766901     10.664313
  C      -8.195881     -5.190159      9.457450
  C      -7.370753     -4.342455      8.719667
  C      -0.780006     -5.136012      7.125566
  C      -2.221762     -4.651358      6.943867
  C      -3.176077     -5.063460      8.095693
  C      -2.865995     -6.341249      8.897573
  C      -3.952610     -6.576813      9.916421
  C      -4.027390     -5.787800     11.073079
  C      -5.080627     -5.928556     11.972306
  C      -6.101906     -6.869419     11.751440
  C      -7.239686     -6.991384     12.687876
  C      -7.832667     -8.238056     12.951001
  C      -8.899948     -8.348922     13.839956
  C      -9.401881     -7.215766     14.484255
  C      -8.829248     -5.968244     14.226380
  C      -7.759810     -5.857974     13.338002
  C      -6.012551     -7.675321     10.604907
  C      -4.960024     -7.526224      9.703617
  H       0.424329     -2.865236      1.653847
  H      -0.120454     -1.457914      0.719688
  H      -0.525144     -3.089172      0.156327
  H      -1.539703     -1.634833      2.670274
  H      -3.781853     -1.914422      1.721050
  H      -3.125214     -2.667702      0.264075
  H      -2.003969     -0.571587     -0.387463
  H      -2.373586      0.164822      1.181657
  H      -4.512899      1.173913      1.616562
  H      -6.727330      1.903226      0.802716
  H      -7.361585      1.355631     -3.605589
  H      -9.591959      2.057733     -4.413013
  H     -11.474780      2.349951     -2.804488
  H     -11.099766      1.914936     -0.377866
  H      -8.876805      1.183572      0.426674
  H      -6.165710     -0.417522     -2.782749
  H      -3.941644     -1.121864     -1.978413
  H      -7.272059     -2.004819      2.845658
  H      -5.772257     -1.056056      2.688103
  H      -6.995055     -0.611924      3.902333
  H      -5.130266     -1.702100      5.029450
  H      -7.556624     -3.563805      4.920531
  H      -7.427003     -2.092657      5.875009
  H      -5.633955     -3.024784      7.254604
  H      -5.379661     -4.338609      6.108140
  H      -7.411857     -5.997628      5.754178
  H      -8.885217     -7.486549      7.048873
  H      -8.918551     -9.050996      8.671748
  H     -10.379421    -10.578938      9.955409
  H     -11.905930     -9.676065     11.709186
  H     -11.942057     -7.224983     12.164740
  H     -10.506713     -5.694378     10.861223
  H      -8.376680     -4.979343     10.512580
  H      -6.933323     -3.464893      9.202286
  H      -0.138907     -4.731066      6.330275
  H      -0.385555     -4.794910      8.093345
  H      -0.706827     -6.232055      7.105280
  H      -2.201296     -3.554727      6.938901
  H      -3.202275     -4.228435      8.813276
  H      -4.198466     -5.134723      7.699028
  H      -1.894399     -6.234804      9.404840
  H      -2.783886     -7.220608      8.241347
  H      -3.243309     -5.053247     11.275605
  H      -5.102240     -5.315020     12.874815
  H      -7.438029     -9.133311     12.467648
  H      -9.342315     -9.327801     14.032029
  H     -10.237935     -7.304080     15.179872
  H      -9.220344     -5.074615     14.716255
  H      -7.331117     -4.875705     13.129250
  H      -6.802541     -8.398466     10.396154
  H      -4.927572     -8.151653      8.807459
  N      -2.540516     -1.950793      4.940822
  H      -3.141403     -1.139790      5.111717
  H      -1.571145     -1.687971      5.145934
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900549054642
  N      -1.999590     -3.654265      2.590171
  C      -1.865077     -4.840922      1.745071
  C      -2.463463     -6.040296      2.454565
  N      -3.666325     -5.611186      3.204003
  C      -4.810020     -5.269296      2.324548
  C      -5.760377     -4.357928      3.081919
  N      -4.996143     -3.366490      3.845736
  Mo     -3.097382     -3.664484      4.224359
  N      -2.764533     -5.019253      5.603358
  C      -3.028164     -6.442862      5.398047
  C      -4.023973     -6.584923      4.261286
  H      -3.468129     -6.884915      6.304338
  H      -2.094777     -6.998025      5.195601
  H      -5.027203     -6.327451      4.625305
  H      -4.054602     -7.610739      3.856370
  H      -6.429861     -3.865491      2.358750
  H      -6.408558     -4.944404      3.758148
  H      -4.407466     -4.737716      1.453043
  H      -5.320433     -6.180333      1.968920
  H      -0.807308     -5.049179      1.516855
  H      -2.363164     -4.668848      0.773480
  H      -1.748636     -6.434346      3.188663
  H      -2.707001     -6.849982      1.746052
  C      -0.406078     -2.464909      1.068459
  C      -1.696400     -2.377728      1.885070
  C      -2.906745     -1.922756      1.054398
  C      -2.746212     -0.534343      0.415195
  C      -4.059583     -0.040331     -0.132986
  C      -4.876674      0.814821      0.618369
  C      -6.126658      1.215224      0.149981
  C      -6.608461      0.773381     -1.094106
  C      -7.936325      1.194144     -1.592627
  C      -8.154757      1.425126     -2.962319
  C      -9.406633      1.822831     -3.430478
  C     -10.468720      1.996989     -2.539779
  C     -10.266870      1.770501     -1.176008
  C      -9.014462      1.374219     -0.708036
  C      -5.782450     -0.076648     -1.851026
  C      -4.533947     -0.474791     -1.378545
  C      -6.501443     -1.412970      3.414298
  C      -5.820965     -2.297646      4.461860
  C      -6.834005     -2.872953      5.468999
  C      -6.150931     -3.658161      6.594044
  C      -7.058940     -4.552799      7.394095
  C      -7.619690     -5.699625      6.811646
  C      -8.442870     -6.551920      7.541160
  C      -8.737243     -6.294537      8.892249
  C      -9.591464     -7.214327      9.673182
  C      -9.578112     -8.598180      9.422808
  C     -10.388222     -9.467417     10.152756
  C     -11.231193     -8.971334     11.149547
  C     -11.250034     -7.600088     11.413948
  C     -10.438682     -6.732383     10.685944
  C      -8.176090     -5.145963      9.474341
  C      -7.353581     -4.293990      8.738484
  C      -0.811432     -5.135661      7.130249
  C      -2.253417     -4.650250      6.953086
  C      -3.204161     -5.070951      8.104643
  C      -2.890462     -6.355236      8.894730
  C      -3.972934     -6.601389      9.915388
  C      -4.040610     -5.828334     11.083233
  C      -5.085207     -5.985765     11.989800
  C      -6.104671     -6.927726     11.765027
  C      -7.228849     -7.073373     12.714642
  C      -7.810284     -8.328361     12.963701
  C      -8.862592     -8.462455     13.867271
  C      -9.360472     -7.344696     14.540749
  C      -8.799510     -6.088949     14.296973
  C      -7.745203     -5.955407     13.393949
  C      -6.024119     -7.715154     10.605060
  C      -4.980128     -7.549536      9.696720
  H       0.417664     -2.867643      1.674405
  H      -0.116784     -1.459352      0.735615
  H      -0.524296     -3.089803      0.171934
  H      -1.547738     -1.628354      2.678021
  H      -3.785868     -1.903295      1.717823
  H      -3.124134     -2.663840      0.266960
  H      -1.991617     -0.572366     -0.384931
  H      -2.376123      0.172301      1.176559
  H      -4.519797      1.186259      1.582824
  H      -6.728099      1.905777      0.743893
  H      -7.325888      1.318113     -3.664258
  H      -9.551259      2.006982     -4.496485
  H     -11.448015      2.308521     -2.906312
  H     -11.092088      1.896492     -0.472875
  H      -8.873946      1.178235      0.356797
  H      -6.133916     -0.445705     -2.816262
  H      -3.915713     -1.139602     -1.987547
  H      -7.287486     -1.952232      2.867234
  H      -5.777510     -1.024060      2.685652
  H      -6.979018     -0.557394      3.912321
  H      -5.123130     -1.662765      5.030901
  H      -7.554156     -3.516840      4.940103
  H      -7.420890     -2.039135      5.884212
  H      -5.631141     -2.958905      7.268453
  H      -5.366645     -4.277650      6.129493
  H      -7.412050     -5.928363      5.761860
  H      -8.879501     -7.425198      7.053162
  H      -8.907849     -9.000470      8.660713
  H     -10.356151    -10.538729      9.946027
  H     -11.865772     -9.650127     11.721450
  H     -11.900227     -7.202366     12.194532
  H     -10.475928     -5.661372     10.891180
  H      -8.353074     -4.940754     10.531192
  H      -6.913066     -3.420005      9.224839
  H      -0.171159     -4.725286      6.337082
  H      -0.416474     -4.800329      8.099866
  H      -0.737521     -6.231483      7.103146
  H      -2.233124     -3.553555      6.955143
  H      -3.226965     -4.241716      8.829062
  H      -4.228200     -5.139431      7.711988
  H      -1.917093     -6.252356      9.399140
  H      -2.810397     -7.228904      8.230619
  H      -3.256144     -5.095422     11.290227
  H      -5.100184     -5.386428     12.901975
  H      -7.417956     -9.211953     12.457390
  H      -9.296057     -9.447490     14.048084
  H     -10.184714     -7.451077     15.247813
  H      -9.188302     -5.206952     14.809289
  H      -7.325394     -4.966897     13.197374
  H      -6.811538     -8.440371     10.394455
  H      -4.953202     -8.161894      8.791319
  N      -2.534770     -1.944850      4.955062
  H      -3.126807     -1.130258      5.138489
  H      -1.561762     -1.692821      5.155896
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900560024408
  N      -1.989951     -3.655747      2.587453
  C      -1.852861     -4.843013      1.743569
  C      -2.447435     -6.043089      2.454907
  N      -3.650632     -5.616149      3.204890
  C      -4.795510     -5.277610      2.325713
  C      -5.748388     -4.368996      3.083118
  N      -4.987392     -3.375328      3.847565
  Mo     -3.086725     -3.666738      4.222612
  N      -2.747124     -5.018828      5.602215
  C      -3.008137     -6.443441      5.399547
  C      -4.004653     -6.589700      4.263793
  H      -3.446186     -6.884948      6.307187
  H      -2.073665     -6.996750      5.197261
  H      -5.008457     -6.335202      4.628265
  H      -4.032466     -7.616083      3.860068
  H      -6.419323     -3.878399      2.359996
  H      -6.394819     -4.957438      3.758973
  H      -4.394576     -4.744995      1.454123
  H      -5.303429     -6.190130      1.970343
  H      -0.794718     -5.048640      1.514682
  H      -2.352176     -4.673361      0.772231
  H      -1.730957     -6.434637      3.188717
  H      -2.689674     -6.854103      1.747501
  C      -0.404135     -2.465452      1.058800
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  C      -2.905699     -1.925982      1.053606
  C      -2.748693     -0.537926      0.412599
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  C      -4.877463      0.812042      0.626960
  C      -6.129701      1.213065      0.165202
  C      -6.618464      0.771147     -1.076133
  C      -7.948437      1.193193     -1.567858
  C      -8.173680      1.424227     -2.936433
  C      -9.427411      1.823715     -3.398115
  C     -10.484516      1.999743     -2.501887
  C     -10.275847      1.773277     -1.139127
  C      -9.021613      1.375181     -0.677646
  C      -5.797247     -0.079945     -1.837061
  C      -4.546474     -0.478765     -1.371167
  C      -6.495087     -1.423865      3.418091
  C      -5.816341     -2.310501      4.465131
  C      -6.830965     -2.890577      5.468063
  C      -6.148716     -3.679560      6.590692
  C      -7.060181     -4.569608      7.392217
  C      -7.614744     -5.721735      6.814321
  C      -8.442669     -6.569399      7.543889
  C      -8.747667     -6.301837      8.890584
  C      -9.606731     -7.216756      9.672001
  C      -9.588607     -8.602534      9.432876
  C     -10.403261     -9.467407     10.162899
  C     -11.255712     -8.964964     11.148389
  C     -11.279395     -7.591668     11.401533
  C     -10.463538     -6.728243     10.673458
  C      -8.192863     -5.147945      9.468130
  C      -7.365690     -4.300539      8.732159
  C      -0.794918     -5.132976      7.130186
  C      -2.236546     -4.647148      6.951084
  C      -3.188302     -5.065043      8.102879
  C      -2.877845     -6.349139      8.894598
  C      -3.964785     -6.593140      9.911051
  C      -4.034331     -5.821162     11.079434
  C      -5.083476     -5.975311     11.981274
  C      -6.105812     -6.912801     11.751091
  C      -7.234522     -7.054718     12.695973
  C      -7.823726     -8.307133     12.939526
  C      -8.880225     -8.437895     13.838658
  C      -9.375005     -7.319148     14.512717
  C      -8.806550     -6.065793     14.274151
  C      -7.747819     -5.935610     13.375814
  C      -6.023563     -7.699217     10.590484
  C      -4.974701     -7.537189      9.687049
  H       0.422300     -2.866688      1.662073
  H      -0.117349     -1.459767      0.724158
  H      -0.524767     -3.091199      0.163181
  H      -1.541010     -1.629149      2.671846
  H      -3.782159     -1.906681      1.720566
  H      -3.125671     -2.667817      0.267640
  H      -1.998487     -0.576532     -0.391627
  H      -2.374263      0.169204      1.171362
  H      -4.514982      1.183884      1.589135
  H      -6.727355      1.904417      0.761998
  H      -7.348620      1.315980     -3.642713
  H      -9.577345      2.007925     -4.463361
  H     -11.465220      2.312788     -2.863347
  H     -11.097149      1.900835     -0.431678
  H      -8.875727      1.179527      0.386503
  H      -6.154105     -0.449068     -2.800289
  H      -3.931898     -1.144044     -1.983360
  H      -7.277274     -1.963181      2.865565
  H      -5.769280     -1.030199      2.693893
  H      -6.977275     -0.571583      3.917356
  H      -5.121614     -1.675956      5.038511
  H      -7.549838     -3.532989      4.935932
  H      -7.418868     -2.058685      5.885882
  H      -5.623644     -2.982789      7.263553
  H      -5.369010     -4.302933      6.123888
  H      -7.398258     -5.958059      5.768031
  H      -8.874415     -7.447006      7.059436
  H      -8.911464     -9.009559      8.679426
  H     -10.367315    -10.540306      9.965161
  H     -11.893668     -9.640425     11.720485
  H     -11.937365     -7.188886     12.173009
  H     -10.504314     -5.655653     10.869700
  H      -8.379404     -4.934584     10.521702
  H      -6.930254     -3.422080      9.214958
  H      -0.153771     -4.725155      6.336355
  H      -0.400632     -4.794912      8.099100
  H      -0.721229     -6.228899      7.106555
  H      -2.215512     -3.550416      6.950575
  H      -3.210432     -4.234923      8.826272
  H      -4.212143     -5.132853      7.709658
  H      -1.906198     -6.246806      9.402309
  H      -2.796574     -7.223223      8.231098
  H      -3.247781     -5.091696     11.290549
  H      -5.100025     -5.376849     12.893921
  H      -7.434307     -9.191508     12.432465
  H      -9.319768     -9.420982     14.015099
  H     -10.202662     -7.422882     15.216194
  H      -9.193025     -5.182931     14.786723
  H      -7.322464     -4.948749     13.182939
  H      -6.813061     -8.420934     10.375627
  H      -4.946444     -8.148307      8.780885
  N      -2.531436     -1.942439      4.948060
  H      -3.125726     -1.126661      5.119076
  H      -1.559895     -1.686373      5.151201
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900564782280
  N      -1.990787     -3.654113      2.589721
  C      -1.855568     -4.838466      1.741198
  C      -2.445961     -6.041723      2.450552
  N      -3.647590     -5.619019      3.205382
  C      -4.795632     -5.279472      2.330657
  C      -5.747976     -4.375301      3.094032
  N      -4.986395     -3.383216      3.860164
  Mo     -3.083723     -3.672581      4.227506
  N      -2.729931     -5.028872      5.599476
  C      -2.995841     -6.452520      5.395567
  C      -3.996985     -6.595492      4.263358
  H      -3.431149     -6.894575      6.304457
  H      -2.063215     -7.007212      5.188860
  H      -4.999569     -6.342347      4.631970
  H      -4.026320     -7.620903      3.857227
  H      -6.421705     -3.882849      2.374723
  H      -6.391654     -4.967383      3.768994
  H      -4.398216     -4.742882      1.459931
  H      -5.302820     -6.191663      1.973483
  H      -0.798211     -5.042013      1.506931
  H      -2.359357     -4.665889      0.772729
  H      -1.726628     -6.434578      3.180867
  H      -2.689008     -6.850740      1.741170
  C      -0.408971     -2.456745      1.063013
  C      -1.695725     -2.374936      1.885724
  C      -2.911439     -1.920569      1.061792
  C      -2.758189     -0.529280      0.426880
  C      -4.075133     -0.037911     -0.115034
  C      -4.895014      0.807726      0.644025
  C      -6.147517      1.205865      0.180590
  C      -6.629135      0.771488     -1.066214
  C      -7.959250      1.190594     -1.559931
  C      -8.180386      1.431045     -2.927562
  C      -9.434222      1.828162     -3.390976
  C     -10.495527      1.992533     -2.497445
  C     -10.290961      1.756620     -1.135668
  C      -9.036648      1.360828     -0.672477
  C      -5.800519     -0.069191     -1.830647
  C      -4.549505     -0.465303     -1.362995
  C      -6.495912     -1.431336      3.439690
  C      -5.813976     -2.320594      4.482691
  C      -6.826002     -2.903334      5.486889
  C      -6.142006     -3.696148      6.605542
  C      -7.056241     -4.585845      7.405030
  C      -7.600783     -5.743003      6.827851
  C      -8.434169     -6.589115      7.553086
  C      -8.754489     -6.314759      8.894723
  C      -9.619600     -7.227500      9.672171
  C      -9.593038     -8.614831      9.443088
  C     -10.413700     -9.477770     10.168611
  C     -11.280851     -8.971808     11.139335
  C     -11.313083     -7.596848     11.382485
  C     -10.491223     -6.735283     10.658874
  C      -8.209540     -5.155902      9.471792
  C      -7.377032     -4.310069      8.740069
  C      -0.765849     -5.165545      7.111959
  C      -2.203257     -4.663711      6.943586
  C      -3.151162     -5.070753      8.102586
  C      -2.850343     -6.357604      8.893648
  C      -3.941947     -6.593314      9.907170
  C      -4.013128     -5.817483     11.072840
  C      -5.069168     -5.961429     11.968427
  C      -6.096566     -6.892424     11.734665
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  C      -8.904043     -8.386157     13.800711
  C      -9.394241     -7.261226     14.467811
  C      -8.811186     -6.014124     14.232309
  C      -7.742574     -5.896091     13.343910
  C      -6.011707     -7.684019     10.577743
  C      -4.956023     -7.532171      9.680581
  H       0.418501     -2.858739      1.664324
  H      -0.123845     -1.449702      0.731018
  H      -0.529682     -3.080043      0.165696
  H      -1.545402     -1.626903      2.679482
  H      -3.787723     -1.906666      1.729164
  H      -3.129779     -2.659200      0.272428
  H      -2.006595     -0.562043     -0.376320
  H      -2.387559      0.176021      1.189147
  H      -4.537881      1.173997      1.610274
  H      -6.750992      1.889405      0.780515
  H      -7.352040      1.332137     -3.631459
  H      -9.581011      2.019814     -4.455322
  H     -11.476315      2.303814     -2.860208
  H     -11.115574      1.875127     -0.430443
  H      -8.893702      1.157953      0.390672
  H      -6.151581     -0.432346     -2.798237
  H      -3.928921     -1.122218     -1.978153
  H      -7.282114     -1.968268      2.890452
  H      -5.772900     -1.038496      2.712265
  H      -6.973948     -0.578705      3.942353
  H      -5.117888     -1.687257      5.055843
  H      -7.547184     -3.543441      4.955435
  H      -7.411558     -2.071849      5.909094
  H      -5.614398     -3.002008      7.278976
  H      -5.365286     -4.321614      6.136437
  H      -7.372559     -5.984079      5.785165
  H      -8.857809     -7.470936      7.069233
  H      -8.905229     -9.024201      8.700669
  H     -10.371047    -10.551949      9.979096
  H     -11.923152     -9.645950     11.708146
  H     -11.983177     -7.191084     12.141954
  H     -10.538219     -5.661469     10.847054
  H      -8.409154     -4.937213     10.521852
  H      -6.949365     -3.427528      9.222228
  H      -0.126481     -4.767287      6.311822
  H      -0.360551     -4.828177      8.076509
  H      -0.703555     -6.262229      7.092177
  H      -2.169160     -3.567277      6.942441
  H      -3.160528     -4.239821      8.825273
  H      -4.177890     -5.128933      7.715331
  H      -1.878397     -6.263481      9.402222
  H      -2.776042     -7.231797      8.229437
  H      -3.223281     -5.092314     11.286271
  H      -5.088111     -5.359123     12.878374
  H      -7.453247     -9.156585     12.409021
  H      -9.355116     -9.364417     13.974423
  H     -10.229665     -7.355193     15.163465
  H      -9.193960     -5.126454     14.739367
  H      -7.306289     -4.913711     13.152709
  H      -6.804443     -8.401128     10.359882
  H      -4.926642     -8.145469      8.776004
  N      -2.531854     -1.949512      4.957772
  H      -3.130956     -1.139162      5.138792
  H      -1.560877     -1.688386      5.157584
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900570438911
  N      -1.989926     -3.656735      2.588552
  C      -1.857696     -4.842969      1.742212
  C      -2.451721     -6.043199      2.453566
  N      -3.651926     -5.615584      3.207902
  C      -4.799140     -5.274080      2.332839
  C      -5.749045     -4.366263      3.094902
  N      -4.985136     -3.374695      3.859329
  Mo     -3.083105     -3.668505      4.226415
  N      -2.735394     -5.022694      5.601738
  C      -3.002194     -6.446462      5.399313
  C      -4.003496     -6.589634      4.267297
  H      -3.437741     -6.887145      6.308590
  H      -2.070001     -7.002134      5.193186
  H      -5.005722     -6.334278      4.635433
  H      -4.034379     -7.615573      3.862610
  H      -6.421795     -3.873338      2.375006
  H      -6.393937     -4.955791      3.771162
  H      -4.400216     -4.740092      1.461206
  H      -5.308983     -6.185405      1.977166
  H      -0.800804     -5.049834      1.508783
  H      -2.360600     -4.670740      0.773197
  H      -1.733520     -6.437148      3.184404
  H      -2.697426     -6.852650      1.745567
  C      -0.407716     -2.465737      1.056921
  C      -1.693099     -2.379656      1.881371
  C      -2.909165     -1.925177      1.058300
  C      -2.753681     -0.536935      0.417388
  C      -4.070888     -0.044448     -0.122890
  C      -4.885192      0.808658      0.633775
  C      -6.138160      1.207838      0.172440
  C      -6.625836      0.766949     -1.069701
  C      -7.956597      1.186928     -1.561003
  C      -8.182132      1.419522     -2.929262
  C      -9.436600      1.817206     -3.390517
  C     -10.494154      1.989861     -2.494150
  C     -10.285195      1.761818     -1.131692
  C      -9.030242      1.365522     -0.670652
  C      -5.802736     -0.081195     -1.831874
  C      -4.551246     -0.478249     -1.366367
  C      -6.491019     -1.420334      3.438342
  C      -5.811042     -2.310765      4.481570
  C      -6.824175     -2.892103      5.485252
  C      -6.140979     -3.685133      6.604322
  C      -7.055507     -4.575423      7.402667
  C      -7.601773     -5.730750      6.823354
  C      -8.434266     -6.578384      7.547797
  C      -8.752024     -6.307330      8.890770
  C      -9.615188     -7.222358      9.667731
  C      -9.589063     -8.609024      9.434544
  C     -10.408067     -9.474080     10.159368
  C     -11.272978     -8.970979     11.133624
  C     -11.304376     -7.596815     11.381131
  C     -10.484195     -6.733119     10.658186
  C      -8.205859     -5.150016      9.469678
  C      -7.374189     -4.302706      8.738753
  C      -0.775180     -5.151854      7.119303
  C      -2.213913     -4.655074      6.947293
  C      -3.162682     -5.065362      8.104385
  C      -2.857994     -6.351086      8.896115
  C      -3.948743     -6.590857      9.909688
  C      -4.020959     -5.817565     11.077006
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  C      -6.099822     -6.901044     11.739706
  C      -7.235101     -7.036764     12.677754
  C      -7.834039     -8.285562     12.915924
  C      -8.897493     -8.410580     13.807571
  C      -9.389985     -7.289390     14.479194
  C      -8.811840     -6.039530     14.246016
  C      -7.745964     -5.915085     13.355278
  C      -6.014144     -7.689562     10.580805
  C      -4.960343     -7.532255      9.682410
  H       0.419877     -2.868030      1.657886
  H      -0.121165     -1.459926      0.722416
  H      -0.530865     -3.090691      0.161079
  H      -1.540281     -1.630236      2.673384
  H      -3.783894     -1.906248      1.727558
  H      -3.131283     -2.666423      0.272382
  H      -2.004218     -0.574982     -0.387559
  H      -2.379147      0.170597      1.175697
  H      -4.523487      1.179802      1.596478
  H      -6.737310      1.897004      0.770271
  H      -7.356748      1.313968     -3.635615
  H      -9.586804      2.002679     -4.455494
  H     -11.475438      2.301501     -2.855259
  H     -11.106871      1.886794     -0.424195
  H      -8.884003      1.168702      0.393211
  H      -6.158618     -0.449521     -2.795764
  H      -3.935132     -1.141180     -1.979566
  H      -7.278730     -1.955574      2.889617
  H      -5.767230     -1.029783      2.710471
  H      -6.966581     -0.566090      3.940626
  H      -5.114343     -1.678778      5.055425
  H      -7.545496     -3.531931      4.953486
  H      -7.409401     -2.060146      5.906848
  H      -5.613960     -2.991061      7.278331
  H      -5.363624     -4.309949      6.135577
  H      -7.374957     -5.969493      5.779795
  H      -8.858867     -7.458908      7.062400
  H      -8.902798     -9.016244      8.689487
  H     -10.365872    -10.547644      9.966496
  H     -11.914075     -9.646741     11.701859
  H     -11.972372     -7.193400     12.143679
  H     -10.530712     -5.659896     10.849695
  H      -8.402869     -4.934206     10.520799
  H      -6.945205     -3.421788      9.222714
  H      -0.135079     -4.751054      6.321034
  H      -0.373574     -4.813550      8.085135
  H      -0.709168     -6.248330      7.099101
  H      -2.183746     -3.558487      6.946008
  H      -3.176380     -4.234392      8.826961
  H      -4.188534     -5.127424      7.715497
  H      -1.886588     -6.253211      9.405070
  H      -2.780020     -7.225174      8.232231
  H      -3.233003     -5.090491     11.291015
  H      -5.094490     -5.366977     12.885364
  H      -7.446837     -9.171898     12.410739
  H      -9.344667     -9.390937     13.979560
  H     -10.223305     -7.388435     15.176646
  H      -9.196401     -5.154742     14.756703
  H      -7.313459     -4.930618     13.166169
  H      -6.804705     -8.409011     10.362643
  H      -4.929889     -8.144088      8.776846
  N      -2.526404     -1.944632      4.951455
  H      -3.121265     -1.129140      5.122545
  H      -1.555048     -1.687890      5.154829
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658504-znYz/orca E -6457.900571400759
  N      -1.990864     -3.655191      2.589105
  C      -1.859384     -4.841217      1.742322
  C      -2.454345     -6.041268      2.453212
  N      -3.653919     -5.612940      3.208137
  C      -4.800950     -5.269783      2.333446
  C      -5.750197     -4.361910      3.096181
  N      -4.985644     -3.371573      3.861572
  Mo     -3.083627     -3.666767      4.227317
  N      -2.736048     -5.021689      5.601926
  C      -3.004392     -6.445144      5.399031
  C      -4.006011     -6.587111      4.267195
  H      -3.440116     -6.885598      6.308297
  H      -2.072755     -7.001649      5.192556
  H      -5.008048     -6.331291      4.635459
  H      -4.037577     -7.612890      3.862148
  H      -6.422608     -3.867780      2.376801
  H      -6.395485     -4.951627      3.771936
  H      -4.401502     -4.735385      1.462311
  H      -5.311566     -6.180359      1.976937
  H      -0.802599     -5.048701      1.508963
  H      -2.362090     -4.668290      0.773328
  H      -1.736311     -6.436442      3.183565
  H      -2.701100     -6.850037      1.744788
  C      -0.408312     -2.463946      1.058107
  C      -1.693883     -2.377943      1.882253
  C      -2.909750     -1.923368      1.059011
  C      -2.754233     -0.535182      0.418085
  C      -4.071054     -0.043736     -0.124094
  C      -4.886994      0.809044      0.631154
  C      -6.139618      1.207158      0.167962
  C      -6.625276      0.765532     -1.074699
  C      -7.955663      1.184358     -1.567997
  C      -8.179458      1.416235     -2.936651
  C      -9.433580      1.812793     -3.399824
  C     -10.492516      1.985027     -2.504997
  C     -10.285286      1.757692     -1.142163
  C      -9.030685      1.362512     -0.679217
  C      -5.800517     -0.082256     -1.835475
  C      -4.549387     -0.478273     -1.368099
  C      -6.491325     -1.416694      3.443277
  C      -5.810821     -2.308016      4.485365
  C      -6.823465     -2.889897      5.489404
  C      -6.139680     -3.683715      6.607717
  C      -7.054189     -4.573722      7.406491
  C      -7.601459     -5.728626      6.827218
  C      -8.434547     -6.575630      7.551710
  C      -8.751885     -6.304401      8.894760
  C      -9.616300     -7.218403      9.671551
  C      -9.592465     -8.604998      9.437687
  C     -10.413191     -9.469037     10.161763
  C     -11.277452     -8.964968     11.136085
  C     -11.306376     -7.590914     11.384492
  C     -10.484555     -6.728236     10.662199
  C      -8.204468     -5.147717      9.473673
  C      -7.372258     -4.301015      8.742690
  C      -0.774937     -5.152784      7.118160
  C      -2.213555     -4.655181      6.947364
  C      -3.161701     -5.065835      8.104802
  C      -2.856934     -6.352366      8.895346
  C      -3.947569     -6.593361      9.908797
  C      -4.019184     -5.822292     11.077604
  C      -5.073119     -5.973236     11.974576
  C      -6.098182     -6.906477     11.739021
  C      -7.233041     -7.043853     12.677323
  C      -7.832472     -8.292917     12.912845
  C      -8.895594     -8.419524     13.804659
  C      -9.387176     -7.299708     14.479246
  C      -8.808480     -6.049611     14.248815
  C      -7.743033     -5.923570     13.357784
  C      -6.013133     -7.692731     10.578534
  C      -4.959604     -7.534010      9.680095
  H       0.419013     -2.866548      1.659224
  H      -0.121481     -1.458116      0.723917
  H      -0.531321     -3.088688      0.162100
  H      -1.541275     -1.628740      2.674519
  H      -3.784568     -1.904342      1.728160
  H      -3.131901     -2.664576      0.273059
  H      -2.003654     -0.572921     -0.385836
  H      -2.381206      0.172761      1.176748
  H      -4.526877      1.180861      1.594192
  H      -6.740128      1.896028      0.764768
  H      -7.353018      1.310970     -3.641806
  H      -9.582436      1.997710     -4.465084
  H     -11.473532      2.295779     -2.867593
  H     -11.108050      1.882348     -0.435874
  H      -8.885776      1.166217      0.384923
  H      -6.154812     -0.451158     -2.799725
  H      -3.931964     -1.141005     -1.980192
  H      -7.280762     -1.950911      2.896024
  H      -5.768161     -1.027474      2.714039
  H      -6.964608     -0.561598      3.946261
  H      -5.113520     -1.676826      5.059372
  H      -7.545151     -3.529436      4.957772
  H      -7.408374     -2.058190      5.911917
  H      -5.611727     -2.990112      7.281485
  H      -5.362979     -4.308725      6.138168
  H      -7.375003     -5.967416      5.783602
  H      -8.860156     -7.455637      7.066264
  H      -8.906651     -9.012995      8.692641
  H     -10.372878    -10.542562      9.968273
  H     -11.919939     -9.639928     11.703716
  H     -11.973653     -7.186793     12.147292
  H     -10.529231     -5.655042     10.854297
  H      -8.400886     -4.931846     10.524882
  H      -6.942558     -3.420515      9.226774
  H      -0.135148     -4.752179      6.319563
  H      -0.372591     -4.814809      8.083806
  H      -0.709463     -6.249282      7.097760
  H      -2.182746     -3.558612      6.946824
  H      -3.174604     -4.235414      8.828022
  H      -4.187877     -5.127282      7.716656
  H      -1.885514     -6.254845      9.404348
  H      -2.778819     -7.225777      8.230605
  H      -3.230897     -5.095930     11.292795
  H      -5.091827     -5.375055     12.887312
  H      -7.445828     -9.178303     12.405571
  H      -9.343211     -9.400065     13.974434
  H     -10.220203     -7.399989     15.176870
  H      -9.192245     -5.165872     14.761909
  H      -7.310217     -4.938831     13.170800
  H      -6.803955     -8.411521     10.359124
  H      -4.929343     -8.144450      8.773579
  N      -2.525850     -1.943464      4.952808
  H      -3.120044     -1.127134      5.122149
  H      -1.554546     -1.687580      5.157479
