128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6567.814320745289
  N      -3.482649     -3.499769      2.186671
  C      -3.045443     -4.359944      1.109315
  C      -2.673534     -5.739887      1.660110
  N      -3.601817     -6.133627      2.712781
  C      -4.869961     -6.599507      2.161272
  C      -5.987176     -6.410364      3.188429
  N      -5.835099     -5.116962      3.815526
  Mo     -4.012280     -4.411469      3.844027
  N      -2.751740     -5.214846      5.128152
  C      -2.085424     -6.392415      4.615717
  C      -3.013825     -7.106550      3.626797
  H      -1.812055     -7.102546      5.407470
  H      -1.145020     -6.125342      4.103197
  H      -3.830775     -7.550305      4.201936
  H      -2.483260     -7.903644      3.081947
  H      -6.949502     -6.506451      2.664244
  H      -5.952582     -7.224567      3.937772
  H      -5.101117     -5.965150      1.301650
  H      -4.802466     -7.646807      1.826932
  H      -2.160647     -3.961457      0.591019
  H      -3.839009     -4.466908      0.342473
  H      -1.682586     -5.662049      2.110210
  H      -2.638213     -6.488899      0.852964
  C      -3.588777     -1.651123      0.482101
  C      -3.382080     -2.087839      1.940397
  C      -2.046902     -1.480238      2.498197
  C      -0.832248     -2.206823      2.026076
  C      -0.422909     -3.357226      2.693461
  C       0.673762     -4.074535      2.251593
  C       1.400543     -3.657071      1.144600
  C       2.621383     -4.409818      0.679808
  C       3.863374     -3.601001      0.953789
  C       4.635764     -3.094018     -0.082074
  C       5.761536     -2.332418      0.183082
  C       6.127351     -2.065691      1.490856
  C       5.361970     -2.565903      2.531867
  C       4.238855     -3.326589      2.264158
  C       1.000905     -2.499393      0.487578
  C      -0.100705     -1.785662      0.920385
  C      -7.881049     -5.410842      5.216226
  C      -7.055997     -4.523559      4.270211
  C      -7.944535     -4.028702      3.083699
  C      -8.882548     -2.952014      3.522356
  C     -10.209579     -3.223231      3.837953
  C     -11.051104     -2.223766      4.288363
  C     -10.592306     -0.920610      4.439993
  C     -11.521457      0.154802      4.943539
  C     -12.048509     -0.194452      6.310795
  C     -13.396275     -0.451914      6.520950
  C     -13.863243     -0.789736      7.780295
  C     -12.985095     -0.876632      8.846466
  C     -11.637528     -0.623957      8.646394
  C     -11.174139     -0.286447      7.388096
  C      -9.268490     -0.645633      4.124606
  C      -8.428932     -1.645925      3.670683
  C      -3.179797     -6.045047      7.429151
  C      -2.581394     -4.949409      6.526728
  C      -1.125307     -4.573013      6.967178
  C      -0.104441     -5.668060      6.951615
  C      -0.037567     -6.613875      7.971330
  C       0.901968     -7.626739      7.942592
  C       1.819703     -7.719957      6.903503
  C       2.850420     -8.820004      6.898489
  C       3.805182     -8.647055      8.051447
  C       3.844407     -9.558136      9.097985
  C       4.713271     -9.376320     10.160949
  C       5.553535     -8.277091     10.190977
  C       5.519921     -7.360647      9.152299
  C       4.651522     -7.544595      8.092213
  C       1.783666     -6.754877      5.906567
  C       0.839204     -5.745496      5.933639
  H      -4.501271     -2.093031      0.086477
  H      -2.754515     -1.948745     -0.147786
  H      -3.685298     -0.568136      0.435205
  H      -4.184695     -1.611785      2.526126
  H      -2.001085     -0.426786      2.215531
  H      -2.096526     -1.557405      3.587430
  H      -0.995772     -3.690118      3.552372
  H       0.973871     -4.975566      2.771105
  H       2.545871     -4.612416     -0.391251
  H       2.683491     -5.365274      1.206781
  H       4.357844     -3.298353     -1.107178
  H       6.354073     -1.946274     -0.634342
  H       7.005487     -1.471378      1.698834
  H       5.642263     -2.361902      3.555662
  H       3.641349     -3.710397      3.078964
  H       1.562497     -2.154582     -0.369965
  H      -0.394568     -0.887203      0.394698
  H      -7.251541     -5.758478      6.033575
  H      -8.710012     -4.840915      5.630335
  H      -8.282389     -6.277554      4.695377
  H      -6.764322     -3.628181      4.833485
  H      -7.261000     -3.644557      2.320554
  H      -8.503918     -4.867399      2.665855
  H     -10.589767     -4.229241      3.724549
  H     -12.079721     -2.455152      4.528490
  H     -10.985173      1.105827      4.989753
  H     -12.357381      0.269239      4.248449
  H     -14.089714     -0.385532      5.693506
  H     -14.915854     -0.985963      7.928455
  H     -13.348556     -1.140112      9.829358
  H     -10.946478     -0.691112      9.474725
  H     -10.121845     -0.093848      7.233583
  H      -8.891974      0.363175      4.228634
  H      -7.403791     -1.414394      3.413954
  H      -4.204796     -6.234291      7.111850
  H      -2.620083     -6.974485      7.363323
  H      -3.188222     -5.718881      8.467108
  H      -3.169506     -4.038990      6.716483
  H      -0.794778     -3.766615      6.307152
  H      -1.199458     -4.175136      7.982892
  H      -0.721889     -6.551673      8.805052
  H       0.932892     -8.351947      8.744218
  H       3.405217     -8.795545      5.957320
  H       2.353073     -9.789777      6.978660
  H       3.192969    -10.421448      9.081739
  H       4.733510    -10.095446     10.967701
  H       6.232612     -8.134461     11.019201
  H       6.173244     -6.499765      9.169646
  H       4.624863     -6.825818      7.285323
  H       2.505039     -6.792207      5.100818
  H       0.834586     -4.995961      5.154984
  N      -4.429977     -2.663268      4.986927
  H      -4.936360     -2.866655      5.847491
  H      -4.998912     -1.987193      4.479388
  H      -3.586526     -2.165513      5.268337
  N      -2.293331     -3.185647      4.125936
  N      -1.147364     -2.368432      4.313876
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6567.973592580705
  N      -3.422767     -3.412158      2.392363
  C      -2.940617     -4.276257      1.337271
  C      -2.564153     -5.649113      1.887251
  N      -3.530954     -6.056718      2.897098
  C      -4.770648     -6.515572      2.270057
  C      -5.940926     -6.351705      3.233730
  N      -5.826369     -5.071877      3.901121
  Mo     -4.008546     -4.356440      4.056240
  N      -2.793416     -5.174066      5.378578
  C      -2.093962     -6.333210      4.860925
  C      -2.973169     -7.039972      3.822473
  H      -1.843755     -7.056042      5.649375
  H      -1.137131     -6.046629      4.389899
  H      -3.807239     -7.503977      4.357055
  H      -2.412231     -7.821151      3.284091
  H      -6.872541     -6.437995      2.654120
  H      -5.945796     -7.182888      3.965353
  H      -4.957101     -5.861655      1.413265
  H      -4.681883     -7.555360      1.916356
  H      -2.045093     -3.863800      0.848391
  H      -3.707763     -4.396808      0.545389
  H      -1.585427     -5.569003      2.370073
  H      -2.495496     -6.389553      1.073791
  C      -3.477066     -1.720429      0.523287
  C      -3.290090     -2.018530      2.018692
  C      -1.943654     -1.357172      2.468038
  C      -0.739423     -2.153595      2.015420
  C      -0.269220     -3.257066      2.745060
  C       0.805746     -4.003561      2.308971
  C       1.467598     -3.680826      1.133734
  C       2.664083     -4.473465      0.675488
  C       3.921523     -3.651253      0.810789
  C       4.641092     -3.244245     -0.306793
  C       5.782782     -2.468363     -0.170186
  C       6.217839     -2.086887      1.089211
  C       5.505601     -2.486766      2.211118
  C       4.366588     -3.261835      2.071586
  C       1.020781     -2.581482      0.404577
  C      -0.064691     -1.832567      0.837149
  C      -7.946554     -5.407029      5.179686
  C      -7.075210     -4.491936      4.304281
  C      -7.898622     -3.966388      3.084046
  C      -8.864855     -2.903231      3.498153
  C     -10.208402     -3.186353      3.731863
  C     -11.079382     -2.200142      4.161520
  C     -10.634922     -0.898323      4.373740
  C     -11.595695      0.161914      4.853282
  C     -12.199455     -0.222379      6.180230
  C     -13.558306     -0.487044      6.306617
  C     -14.096858     -0.857531      7.530195
  C     -13.279984     -0.970254      8.644173
  C     -11.921709     -0.710550      8.527828
  C     -11.387048     -0.340514      7.305156
  C      -9.294719     -0.611354      4.140088
  C      -8.425309     -1.598464      3.706783
  C      -3.241590     -6.101417      7.648041
  C      -2.646172     -4.972217      6.785562
  C      -1.181102     -4.598618      7.191119
  C      -0.158399     -5.689457      7.088206
  C      -0.040744     -6.674144      8.068478
  C       0.900584     -7.682460      7.957552
  C       1.769670     -7.733989      6.871897
  C       2.802526     -8.829727      6.777806
  C       3.813391     -8.697500      7.889270
  C       3.905169     -9.648621      8.898949
  C       4.826356     -9.504411      9.926011
  C       5.667173     -8.403082      9.956596
  C       5.581472     -7.446775      8.954579
  C       4.660949     -7.593357      7.930561
  C       1.684365     -6.732619      5.911309
  C       0.739673     -5.725317      6.017186
  H      -4.393569     -2.185840      0.160584
  H      -2.640415     -2.088638     -0.067325
  H      -3.557079     -0.644407      0.372582
  H      -4.092706     -1.483056      2.551832
  H      -1.900059     -0.339269      2.070534
  H      -1.964140     -1.308474      3.553817
  H      -0.774892     -3.539713      3.654609
  H       1.134187     -4.857124      2.898723
  H       2.533567     -4.771040     -0.368797
  H       2.748317     -5.379128      1.283751
  H       4.308830     -3.538654     -1.294696
  H       6.333280     -2.161122     -1.050020
  H       7.108155     -1.481529      1.197011
  H       5.839873     -2.193007      3.197756
  H       3.810849     -3.566914      2.948919
  H       1.532147     -2.308168     -0.510204
  H      -0.390279     -0.981522      0.251563
  H      -7.360791     -5.775584      6.021894
  H      -8.800585     -4.850614      5.563527
  H      -8.315504     -6.261597      4.613796
  H      -6.818903     -3.610796      4.907019
  H      -7.174739     -3.559780      2.370117
  H      -8.431129     -4.795604      2.612728
  H     -10.577879     -4.191376      3.570298
  H     -12.120247     -2.441178      4.337559
  H     -11.065420      1.113209      4.954041
  H     -12.392258      0.293077      4.114768
  H     -14.204000     -0.400579      5.441336
  H     -15.157127     -1.058926      7.612765
  H     -13.699053     -1.259111      9.598981
  H     -11.278185     -0.797676      9.393638
  H     -10.326581     -0.142610      7.216136
  H      -8.928495      0.396714      4.292140
  H      -7.386893     -1.356744      3.514033
  H      -4.269224     -6.278800      7.327931
  H      -2.681957     -7.029095      7.544676
  H      -3.245732     -5.815061      8.699287
  H      -3.238408     -4.074640      7.020335
  H      -0.881424     -3.767363      6.546405
  H      -1.216272     -4.234848      8.222766
  H      -0.685679     -6.645821      8.936690
  H       0.971501     -8.437508      8.730631
  H       3.311378     -8.768393      5.811572
  H       2.311172     -9.804553      6.845887
  H       3.253648    -10.513697      8.881681
  H       4.886885    -10.254481     10.704000
  H       6.386840     -8.289677     10.756476
  H       6.234780     -6.584076      8.972432
  H       4.593960     -6.843551      7.152698
  H       2.367562     -6.740111      5.070258
  H       0.700169     -4.948813      5.255293
  N      -4.525440     -2.643435      5.229136
  H      -5.073198     -2.880317      6.057252
  H      -5.080476     -1.961945      4.710639
  H      -3.706574     -2.138608      5.568666
  N      -2.345309     -3.104258      4.507107
  N      -1.319745     -2.251347      4.892098
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.055842256107
  N      -3.425609     -3.372029      2.420483
  C      -2.935173     -4.247017      1.366453
  C      -2.549209     -5.617791      1.909636
  N      -3.526132     -6.036203      2.914481
  C      -4.765050     -6.489814      2.263094
  C      -5.944644     -6.339875      3.213567
  N      -5.833925     -5.064187      3.904985
  Mo     -4.014953     -4.339751      4.103006
  N      -2.810344     -5.189957      5.438745
  C      -2.104060     -6.344071      4.897189
  C      -2.972468     -7.033945      3.839322
  H      -1.862425     -7.083658      5.673562
  H      -1.142254     -6.049657      4.441459
  H      -3.811731     -7.507997      4.361358
  H      -2.406479     -7.807265      3.292375
  H      -6.870290     -6.417775      2.620582
  H      -5.960021     -7.182081      3.933380
  H      -4.939802     -5.823132      1.411560
  H      -4.671665     -7.525578      1.895200
  H      -2.040448     -3.831318      0.879454
  H      -3.699679     -4.375803      0.571364
  H      -1.568923     -5.540159      2.395027
  H      -2.477010     -6.353533      1.090439
  C      -3.485871     -1.747819      0.489256
  C      -3.281201     -1.978267      1.996189
  C      -1.922719     -1.283370      2.387022
  C      -0.713624     -2.088895      1.957617
  C      -0.218932     -3.141071      2.744738
  C       0.855362     -3.910500      2.343392
  C       1.501741     -3.661475      1.136451
  C       2.696694     -4.481355      0.715294
  C       3.963349     -3.658793      0.776827
  C       4.670960     -3.332144     -0.379672
  C       5.823240     -2.553738     -0.313245
  C       6.281369     -2.089149      0.914482
  C       5.581308     -2.408552      2.075195
  C       4.432022     -3.185955      2.005248
  C       1.034647     -2.608017      0.345082
  C      -0.054388     -1.836757      0.748068
  C      -7.972253     -5.413331      5.157020
  C      -7.092406     -4.484371      4.304887
  C      -7.898325     -3.935897      3.082296
  C      -8.871504     -2.874750      3.496776
  C     -10.223635     -3.158524      3.706277
  C     -11.102801     -2.173671      4.137501
  C     -10.659140     -0.871252      4.375628
  C     -11.625966      0.187636      4.855617
  C     -12.257636     -0.204154      6.170822
  C     -13.624592     -0.461356      6.270413
  C     -14.190898     -0.839646      7.484697
  C     -13.393609     -0.967557      8.616527
  C     -12.027013     -0.715160      8.527204
  C     -11.465280     -0.337616      7.313922
  C      -9.310719     -0.583513      4.165956
  C      -8.432640     -1.569498      3.731295
  C      -3.270693     -6.182659      7.684239
  C      -2.668271     -5.027966      6.861611
  C      -1.201308     -4.661620      7.282829
  C      -0.156671     -5.735409      7.153608
  C      -0.028434     -6.750341      8.107817
  C       0.933379     -7.743601      7.975730
  C       1.814568     -7.750447      6.893391
  C       2.869174     -8.827075      6.774522
  C       3.877221     -8.717539      7.895321
  C       3.980442     -9.703238      8.876474
  C       4.899733     -9.580183      9.914740
  C       5.727528     -8.465357      9.985099
  C       5.630588     -7.474395      9.011534
  C       4.712103     -7.600246      7.976916
  C       1.719171     -6.719731      5.958931
  C       0.755126     -5.726845      6.084960
  H      -4.410114     -2.227312      0.153570
  H      -2.655102     -2.143508     -0.097192
  H      -3.565742     -0.675903      0.292959
  H      -4.078649     -1.417360      2.514182
  H      -1.898578     -0.286023      1.932769
  H      -1.914987     -1.174894      3.465986
  H      -0.704530     -3.369156      3.675757
  H       1.191585     -4.724123      2.991668
  H       2.552428     -4.848960     -0.307348
  H       2.784676     -5.346671      1.383371
  H       4.320152     -3.692208     -1.343208
  H       6.363624     -2.309947     -1.223201
  H       7.179719     -1.481901      0.967963
  H       5.933250     -2.049772      3.037889
  H       3.886004     -3.427561      2.912763
  H       1.531755     -2.388342     -0.596245
  H      -0.396064     -1.023843      0.112498
  H      -7.394678     -5.796854      6.002842
  H      -8.833684     -4.862343      5.541720
  H      -8.336211     -6.261890      4.572149
  H      -6.843681     -3.611700      4.925485
  H      -7.162444     -3.518789      2.383554
  H      -8.426368     -4.758907      2.589053
  H     -10.593208     -4.164083      3.524272
  H     -12.150175     -2.416732      4.294408
  H     -11.091510      1.137320      4.975023
  H     -12.411606      0.331765      4.104221
  H     -14.254876     -0.362759      5.390556
  H     -15.257418     -1.035034      7.545621
  H     -13.833883     -1.262337      9.564054
  H     -11.398164     -0.813926      9.407007
  H     -10.398105     -0.145688      7.246473
  H      -8.944544      0.425301      4.338185
  H      -7.387279     -1.325046      3.557758
  H      -4.300275     -6.349327      7.353313
  H      -2.711297     -7.111528      7.555476
  H      -3.279817     -5.929209      8.747715
  H      -3.260810     -4.136502      7.124089
  H      -0.906002     -3.807979      6.664819
  H      -1.244847     -4.328228      8.327407
  H      -0.682729     -6.757628      8.974340
  H       1.010670     -8.521740      8.730480
  H       3.382061     -8.727195      5.810841
  H       2.392766     -9.813787      6.809296
  H       3.338772    -10.579051      8.827532
  H       4.968666    -10.357525     10.669991
  H       6.445628     -8.368170     10.793425
  H       6.273636     -6.600676      9.060104
  H       4.636587     -6.822924      7.221743
  H       2.411654     -6.692413      5.121045
  H       0.714845     -4.929214      5.338371
  N      -4.613683     -2.642156      5.311637
  H      -5.177022     -2.908439      6.124173
  H      -5.174195     -1.960634      4.792349
  H      -3.816264     -2.120241      5.683907
  N      -2.364484     -3.091037      4.609928
  N      -1.506819     -2.267897      5.068726
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.103055775607
  N      -3.415112     -3.340110      2.472439
  C      -2.910842     -4.229357      1.426141
  C      -2.522997     -5.594735      1.977820
  N      -3.514230     -6.017805      2.975066
  C      -4.748096     -6.474974      2.301354
  C      -5.940231     -6.332277      3.234605
  N      -5.839043     -5.054064      3.934905
  Mo     -4.022209     -4.313308      4.171463
  N      -2.830715     -5.187054      5.529691
  C      -2.114909     -6.337903      4.977760
  C      -2.967521     -7.021467      3.907056
  H      -1.881485     -7.086540      5.749168
  H      -1.147396     -6.037716      4.536631
  H      -3.812826     -7.502164      4.416593
  H      -2.393675     -7.790381      3.359972
  H      -6.858085     -6.410368      2.627557
  H      -5.965483     -7.177507      3.951330
  H      -4.910318     -5.805317      1.448341
  H      -4.645344     -7.509724      1.930544
  H      -2.011226     -3.816983      0.945853
  H      -3.665722     -4.367256      0.622509
  H      -1.546092     -5.515347      2.473209
  H      -2.441472     -6.332768      1.160011
  C      -3.480494     -1.721206      0.527736
  C      -3.263062     -1.945991      2.035625
  C      -1.886218     -1.264667      2.413044
  C      -0.679793     -2.079616      1.977348
  C      -0.178675     -3.129655      2.765527
  C       0.890018     -3.911580      2.364475
  C       1.529386     -3.678234      1.146516
  C       2.715708     -4.512625      0.722331
  C       3.998248     -3.709708      0.761251
  C       4.699764     -3.408089     -0.409219
  C       5.868652     -2.646836     -0.365742
  C       6.350117     -2.174525      0.853451
  C       5.656357     -2.469045      2.028491
  C       4.490707     -3.229051      1.980922
  C       1.058226     -2.624993      0.351000
  C      -0.025442     -1.841734      0.758112
  C      -7.996495     -5.412919      5.156635
  C      -7.110032     -4.476410      4.320419
  C      -7.896540     -3.923497      3.087375
  C      -8.882296     -2.864684      3.486069
  C     -10.240680     -3.151947      3.670385
  C     -11.132484     -2.168118      4.088066
  C     -10.696614     -0.861799      4.337370
  C     -11.674383      0.196965      4.801635
  C     -12.335619     -0.188491      6.106523
  C     -13.708021     -0.441817      6.178083
  C     -14.303480     -0.814807      7.383976
  C     -13.529870     -0.941046      8.535895
  C     -12.157618     -0.692263      8.474883
  C     -11.567396     -0.320301      7.270018
  C      -9.342376     -0.570475      4.152597
  C      -8.451289     -1.555695      3.731820
  C      -3.290560     -6.223478      7.763512
  C      -2.691377     -5.053483      6.961807
  C      -1.219031     -4.687695      7.367993
  C      -0.162165     -5.746914      7.197645
  C      -0.001508     -6.781304      8.129873
  C       0.972533     -7.761578      7.960248
  C       1.834434     -7.736369      6.859155
  C       2.902944     -8.796354      6.696924
  C       3.939009     -8.701794      7.796311
  C       4.077846     -9.711351      8.752750
  C       5.023409     -9.602820      9.773544
  C       5.842616     -8.478430      9.850847
  C       5.710488     -7.463410      8.901683
  C       4.765931     -7.575172      7.885063
  C       1.705813     -6.686937      5.945114
  C       0.730291     -5.706390      6.108386
  H      -4.414552     -2.192540      0.199175
  H      -2.658989     -2.126922     -0.068552
  H      -3.551320     -0.646474      0.328305
  H      -4.053319     -1.373151      2.552881
  H      -1.859239     -0.269881      1.949866
  H      -1.863496     -1.146715      3.494210
  H      -0.651329     -3.352461      3.702166
  H       1.221648     -4.721268      3.027575
  H       2.558106     -4.890282     -0.296743
  H       2.796820     -5.373564      1.399892
  H       4.330146     -3.774880     -1.366145
  H       6.403463     -2.422773     -1.287032
  H       7.261288     -1.580728      0.889519
  H       6.026164     -2.104205      2.985058
  H       3.949846     -3.450848      2.899849
  H       1.548363     -2.414297     -0.599125
  H      -0.367797     -1.030445      0.116173
  H      -7.428820     -5.798576      6.011527
  H      -8.868866     -4.867789      5.532516
  H      -8.349100     -6.263263      4.562232
  H      -6.875509     -3.604704      4.948704
  H      -7.149062     -3.500894      2.401873
  H      -8.413910     -4.747907      2.580532
  H     -10.604798     -4.160665      3.479178
  H     -12.184401     -2.415427      4.225398
  H     -11.140297      1.147937      4.929576
  H     -12.446843      0.342012      4.034161
  H     -14.319544     -0.344189      5.281797
  H     -15.374155     -1.007188      7.422257
  H     -13.992470     -1.231558      9.476973
  H     -11.546663     -0.789542      9.370476
  H     -10.495658     -0.131440      7.225078
  H      -8.981710      0.441619      4.333676
  H      -7.401056     -1.306354      3.577944
  H      -4.324183     -6.384352      7.434638
  H      -2.731816     -7.152950      7.614377
  H      -3.294390     -5.991907      8.835147
  H      -3.282316     -4.166612      7.247804
  H      -0.940038     -3.820091      6.761084
  H      -1.247513     -4.372429      8.421023
  H      -0.640635     -6.813808      9.010589
  H       1.074466     -8.554488      8.700497
  H       3.392349     -8.668675      5.722267
  H       2.440071     -9.791865      6.720473
  H       3.442627    -10.594717      8.697544
  H       5.119290    -10.399178     10.509444
  H       6.581151     -8.392273     10.645321
  H       6.346581     -6.581772      8.955451
  H       4.663211     -6.778694      7.149367
  H       2.382500     -6.635219      5.092123
  H       0.668308     -4.896478      5.370164
  N      -4.698852     -2.619380      5.392084
  H      -5.277574     -2.904470      6.188908
  H      -5.261041     -1.943997      4.863993
  H      -3.922845     -2.078339      5.792338
  N      -2.399728     -3.048823      4.725373
  N      -1.730982     -2.257107      5.226032
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.121743159545
  N      -3.420093     -3.308665      2.431765
  C      -2.929862     -4.216757      1.382665
  C      -2.529227     -5.575777      1.937927
  N      -3.520120     -6.001641      2.943094
  C      -4.761715     -6.450510      2.265137
  C      -5.944239     -6.309415      3.204673
  N      -5.826282     -5.031394      3.913688
  Mo     -4.004252     -4.280349      4.162135
  N      -2.832550     -5.223512      5.522958
  C      -2.127254     -6.372917      4.940716
  C      -2.982774     -7.027840      3.864970
  H      -1.901216     -7.143015      5.694512
  H      -1.155822     -6.075631      4.506119
  H      -3.836437     -7.508847      4.364077
  H      -2.419216     -7.795807      3.303208
  H      -6.867903     -6.378348      2.602874
  H      -5.972504     -7.160013      3.915811
  H      -4.919732     -5.774998      1.414643
  H      -4.660581     -7.483585      1.886362
  H      -2.036289     -3.812053      0.884818
  H      -3.691940     -4.364558      0.586638
  H      -1.547023     -5.501100      2.424869
  H      -2.458761     -6.317458      1.120264
  C      -3.571351     -1.706656      0.492057
  C      -3.278610     -1.911237      1.991172
  C      -1.885402     -1.219434      2.315450
  C      -0.671804     -2.021976      1.896702
  C      -0.152939     -3.016190      2.741247
  C       0.925427     -3.810289      2.379377
  C       1.554032     -3.641312      1.141076
  C       2.744491     -4.490864      0.752412
  C       4.032636     -3.692807      0.731834
  C       4.723048     -3.463458     -0.463520
  C       5.898152     -2.706629     -0.478716
  C       6.397944     -2.166674      0.706712
  C       5.715700     -2.389023      1.906737
  C       4.543735     -3.144142      1.917080
  C       1.065071     -2.635332      0.292586
  C      -0.024531     -1.840480      0.662559
  C      -7.977349     -5.404415      5.144508
  C      -7.101901     -4.456365      4.311087
  C      -7.892269     -3.893914      3.085709
  C      -8.886847     -2.842652      3.490257
  C     -10.245597     -3.139379      3.673604
  C     -11.145420     -2.163557      4.099051
  C     -10.719100     -0.853474      4.356324
  C     -11.702936      0.198750      4.828095
  C     -12.368233     -0.183868      6.133899
  C     -13.742818     -0.436444      6.201998
  C     -14.344091     -0.807370      7.408236
  C     -13.573835     -0.931575      8.564867
  C     -12.199093     -0.682765      8.507859
  C     -11.603662     -0.313590      7.302594
  C      -9.365182     -0.552019      4.171251
  C      -8.465546     -1.529921      3.744089
  C      -3.308621     -6.299074      7.738618
  C      -2.696955     -5.117198      6.967934
  C      -1.226998     -4.764230      7.409791
  C      -0.147486     -5.804026      7.238929
  C       0.000153     -6.860941      8.149928
  C       0.994441     -7.825271      7.989227
  C       1.891500     -7.761997      6.916154
  C       2.983380     -8.801389      6.760419
  C       3.995268     -8.727885      7.886302
  C       4.125481     -9.765596      8.816173
  C       5.047676     -9.677712      9.863058
  C       5.852924     -8.545814      9.993128
  C       5.730058     -7.502676      9.070245
  C       4.808525     -7.594155      8.028279
  C       1.773512     -6.690773      6.023086
  C       0.778399     -5.726066      6.179435
  H      -4.522214     -2.181628      0.211174
  H      -2.779586     -2.117482     -0.144325
  H      -3.652547     -0.631100      0.284186
  H      -4.047381     -1.325892      2.527189
  H      -1.883181     -0.236972      1.822155
  H      -1.828938     -1.061873      3.392595
  H      -0.616625     -3.192997      3.700133
  H       1.266868     -4.573790      3.092701
  H       2.579395     -4.928899     -0.243251
  H       2.830207     -5.315090      1.476588
  H       4.337946     -3.884638     -1.394646
  H       6.423714     -2.539323     -1.420151
  H       7.314678     -1.575824      0.697604
  H       6.099732     -1.970759      2.838402
  H       4.011200     -3.308678      2.856063
  H       1.547452     -2.471059     -0.673636
  H      -0.379911     -1.067812     -0.022965
  H      -7.403783     -5.794510      5.996997
  H      -8.855838     -4.869308      5.529348
  H      -8.328472     -6.255507      4.544578
  H      -6.872380     -3.587864      4.945666
  H      -7.147363     -3.461556      2.400759
  H      -8.405711     -4.718326      2.569660
  H     -10.603130     -4.152171      3.476170
  H     -12.197751     -2.420902      4.236721
  H     -11.170633      1.153266      4.955014
  H     -12.477660      0.346377      4.060384
  H     -14.351475     -0.339776      5.300451
  H     -15.417494     -0.999546      7.442786
  H     -14.040849     -1.220455      9.507188
  H     -11.589747     -0.778075      9.407872
  H     -10.528791     -0.125501      7.261001
  H      -9.011503      0.464454      4.357886
  H      -7.414987     -1.269660      3.590428
  H      -4.342804     -6.448923      7.398810
  H      -2.753517     -7.232118      7.576273
  H      -3.319720     -6.092287      8.818833
  H      -3.282180     -4.228849      7.268383
  H      -0.937760     -3.876732      6.836589
  H      -1.278335     -4.475032      8.472187
  H      -0.668928     -6.923755      9.010169
  H       1.084293     -8.635400      8.716366
  H       3.494903     -8.641777      5.799598
  H       2.536197     -9.806386      6.743479
  H       3.500012    -10.655517      8.718598
  H       5.136135    -10.497010     10.578154
  H       6.573910     -8.475381     10.808482
  H       6.355874     -6.613987      9.164813
  H       4.712482     -6.774301      7.313496
  H       2.476542     -6.609053      5.190439
  H       0.730378     -4.903511      5.453009
  N      -4.758617     -2.598684      5.418347
  H      -5.346453     -2.913098      6.197911
  H      -5.329156     -1.928748      4.891280
  H      -4.007191     -2.035552      5.849745
  N      -2.369526     -3.025544      4.744336
  N      -1.811437     -2.227883      5.305657
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.133048438405
  N      -3.397908     -3.275344      2.461748
  C      -2.906481     -4.193391      1.416322
  C      -2.502293     -5.545361      1.984532
  N      -3.503754     -5.975348      2.985633
  C      -4.743302     -6.424233      2.294563
  C      -5.926543     -6.283276      3.229310
  N      -5.806094     -5.001308      3.938061
  Mo     -3.984313     -4.232947      4.211236
  N      -2.848895     -5.236862      5.586912
  C      -2.138550     -6.379752      4.993758
  C      -2.982060     -7.017211      3.906746
  H      -1.922403     -7.162583      5.739004
  H      -1.158824     -6.079446      4.577058
  H      -3.847393     -7.499517      4.386283
  H      -2.419422     -7.783244      3.340093
  H      -6.849445     -6.350627      2.625162
  H      -5.961610     -7.133542      3.940785
  H      -4.892211     -5.750035      1.440877
  H      -4.633742     -7.456792      1.915771
  H      -2.009181     -3.793816      0.918746
  H      -3.661079     -4.346216      0.614221
  H      -1.525193     -5.470967      2.480202
  H      -2.426593     -6.292419      1.170599
  C      -3.594539     -1.626809      0.575585
  C      -3.245521     -1.871849      2.056810
  C      -1.824288     -1.223916      2.366353
  C      -0.625582     -2.022223      1.919985
  C      -0.110264     -3.014550      2.764001
  C       0.958759     -3.825770      2.395101
  C       1.576745     -3.668382      1.146220
  C       2.754511     -4.531616      0.739834
  C       4.058654     -3.759173      0.698109
  C       4.734396     -3.545457     -0.509840
  C       5.925699     -2.812593     -0.546557
  C       6.457536     -2.281662      0.630350
  C       5.790507     -2.488773      1.843245
  C       4.602180     -3.219371      1.874524
  C       1.088906     -2.656565      0.301901
  C       0.012647     -1.847744      0.679946
  C      -7.963775     -5.390398      5.154405
  C      -7.094327     -4.433666      4.326436
  C      -7.876088     -3.878058      3.093638
  C      -8.890501     -2.837583      3.481336
  C     -10.248898     -3.151031      3.649754
  C     -11.167785     -2.185621      4.061488
  C     -10.763082     -0.867220      4.318223
  C     -11.765254      0.175958      4.773537
  C     -12.447541     -0.195623      6.074879
  C     -13.822553     -0.456361      6.125056
  C     -14.441455     -0.817041      7.327061
  C     -13.688428     -0.922090      8.498232
  C     -12.313196     -0.664392      8.459669
  C     -11.700583     -0.306124      7.258477
  C      -9.410060     -0.548551      4.146917
  C      -8.490902     -1.516726      3.734965
  C      -3.335503     -6.335007      7.791162
  C      -2.726349     -5.143161      7.038027
  C      -1.259631     -4.790028      7.484089
  C      -0.166822     -5.810290      7.279797
  C       0.004709     -6.886863      8.165147
  C       1.011751     -7.834092      7.974677
  C       1.897436     -7.735168      6.893142
  C       3.004956     -8.753001      6.701952
  C       4.037898     -8.697189      7.810958
  C       4.198078     -9.759700      8.709326
  C       5.138921     -9.690461      9.742728
  C       5.934072     -8.552220      9.890567
  C       5.782049     -7.484217      8.998766
  C       4.841714     -7.557443      7.970743
  C       1.751290     -6.646710      6.023214
  C       0.743575     -5.698837      6.211444
  H      -4.567172     -2.075273      0.320288
  H      -2.837626     -2.036313     -0.106424
  H      -3.660905     -0.542994      0.395450
  H      -3.981901     -1.278698      2.628922
  H      -1.821443     -0.230857      1.891180
  H      -1.733088     -1.083607      3.448057
  H      -0.564537     -3.176988      3.731476
  H       1.296518     -4.588122      3.113502
  H       2.569905     -4.970247     -0.253720
  H       2.839242     -5.360338      1.460969
  H       4.323067     -3.960830     -1.434385
  H       6.438907     -2.657220     -1.498673
  H       7.387494     -1.709257      0.604938
  H       6.199460     -2.077189      2.769173
  H       4.081142     -3.371143      2.824191
  H       1.564066     -2.498155     -0.670925
  H      -0.340868     -1.071344     -0.005262
  H      -7.393652     -5.773163      6.014792
  H      -8.855591     -4.867718      5.531325
  H      -8.300569     -6.249063      4.553412
  H      -6.884074     -3.561884      4.961986
  H      -7.128521     -3.437897      2.414748
  H      -8.373437     -4.709460      2.569517
  H     -10.590246     -4.171240      3.452032
  H     -12.219399     -2.458369      4.188793
  H     -11.243439      1.138521      4.895872
  H     -12.533064      0.313228      3.994958
  H     -14.417237     -0.374009      5.210765
  H     -15.515633     -1.016023      7.346630
  H     -14.169039     -1.202857      9.438031
  H     -11.716582     -0.744258      9.371628
  H     -10.624492     -0.111743      7.231605
  H      -9.072814      0.475516      4.332712
  H      -7.441119     -1.240091      3.591773
  H      -4.370345     -6.486414      7.448948
  H      -2.776955     -7.266960      7.620199
  H      -3.348704     -6.144389      8.876591
  H      -3.308638     -4.254575      7.346282
  H      -0.980267     -3.886311      6.929121
  H      -1.307412     -4.519702      8.553352
  H      -0.657179     -6.977787      9.030857
  H       1.120683     -8.658537      8.685653
  H       3.497577     -8.564447      5.734840
  H       2.574149     -9.766166      6.665417
  H       3.579668    -10.654875      8.596531
  H       5.249714    -10.529900     10.433417
  H       6.670029     -8.495883     10.695758
  H       6.400128     -6.589684      9.107027
  H       4.722423     -6.717160      7.280875
  H       2.442959     -6.538168      5.181824
  H       0.673489     -4.867173      5.496013
  N      -4.815745     -2.556270      5.481924
  H      -5.417251     -2.891147      6.242540
  H      -5.387510     -1.893457      4.946426
  H      -4.086901     -1.976848      5.940710
  N      -2.354888     -2.968700      4.830167
  N      -1.903615     -2.127213      5.463677
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.139798315882
  N      -3.373046     -3.244416      2.418800
  C      -2.889959     -4.164039      1.376529
  C      -2.476882     -5.508376      1.955888
  N      -3.479059     -5.940280      2.959249
  C      -4.724795     -6.379673      2.271991
  C      -5.897907     -6.232747      3.217958
  N      -5.766560     -4.950460      3.922877
  Mo     -3.937140     -4.179059      4.193439
  N      -2.839907     -5.247795      5.569259
  C      -2.130088     -6.382057      4.966036
  C      -2.971565     -6.999771      3.871119
  H      -1.916519     -7.173984      5.703029
  H      -1.147257     -6.079159      4.558816
  H      -3.846526     -7.479570      4.333964
  H      -2.417087     -7.763595      3.294342
  H      -6.827420     -6.294446      2.624899
  H      -5.933203     -7.081136      3.930868
  H      -4.872392     -5.707128      1.417436
  H      -4.614830     -7.411578      1.893414
  H      -1.998217     -3.762787      0.867369
  H      -3.647788     -4.321911      0.579643
  H      -1.502893     -5.431791      2.454865
  H      -2.400574     -6.261095      1.147059
  C      -3.631876     -1.594485      0.564151
  C      -3.228942     -1.843795      2.028666
  C      -1.802350     -1.207788      2.300443
  C      -0.611944     -2.013710      1.858664
  C      -0.089969     -2.975110      2.734474
  C       0.980219     -3.797227      2.383296
  C       1.587708     -3.677926      1.125206
  C       2.768132     -4.543677      0.733131
  C       4.067778     -3.768209      0.655731
  C       4.730640     -3.588400     -0.564615
  C       5.918803     -2.853587     -0.635339
  C       6.460983     -2.286931      0.519672
  C       5.807106     -2.460036      1.744761
  C       4.621583     -3.192214      1.809678
  C       1.089967     -2.696215      0.252363
  C       0.015141     -1.878670      0.609154
  C      -7.912717     -5.356094      5.152676
  C      -7.059679     -4.391312      4.319341
  C      -7.851905     -3.843228      3.092016
  C      -8.883157     -2.822109      3.485098
  C     -10.233947     -3.161683      3.662233
  C     -11.168246     -2.216274      4.083618
  C     -10.788241     -0.890809      4.340327
  C     -11.805568      0.131201      4.805905
  C     -12.473374     -0.249395      6.111262
  C     -13.843648     -0.531410      6.168980
  C     -14.450904     -0.900126      7.374090
  C     -13.690734     -0.991562      8.541427
  C     -12.320140     -0.712169      8.495680
  C     -11.719210     -0.346510      7.291217
  C      -9.443297     -0.545402      4.158624
  C      -8.508363     -1.494201      3.738249
  C      -3.343765     -6.336796      7.767280
  C      -2.729027     -5.147205      7.020034
  C      -1.273634     -4.792785      7.491797
  C      -0.176599     -5.809590      7.299218
  C      -0.028839     -6.897448      8.175070
  C       0.979463     -7.845102      7.998512
  C       1.890865     -7.736432      6.939406
  C       2.999311     -8.753910      6.760944
  C       4.012415     -8.721372      7.887757
  C       4.151221     -9.800328      8.769481
  C       5.073754     -9.755325      9.820074
  C       5.872495     -8.624940     10.002053
  C       5.742307     -7.540646      9.126879
  C       4.819787     -7.589794      8.081859
  C       1.766609     -6.637967      6.078900
  C       0.756606     -5.689767      6.254798
  H      -4.614287     -2.040059      0.346115
  H      -2.902433     -2.005377     -0.148133
  H      -3.700853     -0.510620      0.384825
  H      -3.938002     -1.247913      2.629977
  H      -1.806935     -0.220247      1.811026
  H      -1.691454     -1.045645      3.377086
  H      -0.540006     -3.101734      3.714929
  H       1.325903     -4.532569      3.122566
  H       2.578198     -5.014343     -0.244483
  H       2.867721     -5.353058      1.474043
  H       4.310449     -4.032289     -1.471252
  H       6.421153     -2.724879     -1.596624
  H       7.388331     -1.712968      0.467979
  H       6.223889     -2.020352      2.653570
  H       4.110302     -3.316154      2.768174
  H       1.559605     -2.566751     -0.727010
  H      -0.343841     -1.125482     -0.098130
  H      -7.336038     -5.730271      6.011956
  H      -8.810786     -4.846273      5.531904
  H      -8.242851     -6.220677      4.557001
  H      -6.859831     -3.517437      4.952842
  H      -7.114990     -3.390349      2.410210
  H      -8.337350     -4.679566      2.564524
  H     -10.555851     -4.187981      3.465542
  H     -12.212353     -2.511027      4.219700
  H     -11.300833      1.103605      4.921712
  H     -12.581931      0.258528      4.034213
  H     -14.442786     -0.459450      5.257245
  H     -15.521245     -1.115886      7.398912
  H     -14.161814     -1.278435      9.483654
  H     -11.718085     -0.780842      9.404402
  H     -10.646713     -0.136300      7.258709
  H      -9.125619      0.484639      4.343360
  H      -7.466339     -1.194895      3.587433
  H      -4.375258     -6.492848      7.418012
  H      -2.782803     -7.268748      7.605011
  H      -3.366190     -6.147161      8.852344
  H      -3.310804     -4.255152      7.315982
  H      -0.986587     -3.880766      6.952727
  H      -1.339574     -4.530375      8.561936
  H      -0.713916     -6.997243      9.021018
  H       1.068811     -8.677198      8.702563
  H       3.509831     -8.556747      5.804846
  H       2.568179     -9.765743      6.700012
  H       3.529652    -10.688870      8.628952
  H       5.167328    -10.607372     10.496979
  H       6.594084     -8.587182     10.820567
  H       6.363320     -6.652323      9.261520
  H       4.716764     -6.736593      7.406066
  H       2.476541     -6.522176      5.254437
  H       0.702470     -4.854159      5.545681
  N      -4.784326     -2.501860      5.488652
  H      -5.388422     -2.845510      6.242147
  H      -5.354568     -1.836387      4.956224
  H      -4.051175     -1.928327      5.952932
  N      -2.306733     -2.915036      4.843856
  N      -1.964623     -2.064301      5.526968
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.144081730910
  N      -3.351221     -3.249950      2.411268
  C      -2.862786     -4.161249      1.371487
  C      -2.447497     -5.500539      1.958907
  N      -3.457957     -5.936796      2.951606
  C      -4.702697     -6.368378      2.260028
  C      -5.875411     -6.219286      3.207519
  N      -5.746606     -4.937695      3.909233
  Mo     -3.915100     -4.167275      4.187615
  N      -2.866812     -5.282512      5.567674
  C      -2.138934     -6.400516      4.967588
  C      -2.964730     -7.008722      3.856150
  H      -1.923835     -7.195311      5.701480
  H      -1.153899     -6.084754      4.575150
  H      -3.847728     -7.492554      4.297024
  H      -2.405483     -7.765660      3.275572
  H      -6.805858     -6.278932      2.616555
  H      -5.912347     -7.067039      3.920983
  H      -4.847079     -5.697486      1.404249
  H      -4.588926     -7.400044      1.882437
  H      -1.971746     -3.755575      0.864633
  H      -3.615522     -4.320142      0.570243
  H      -1.481968     -5.416211      2.472541
  H      -2.356335     -6.256457      1.154528
  C      -3.644816     -1.554620      0.610353
  C      -3.203534     -1.844516      2.055952
  C      -1.772016     -1.225298      2.315812
  C      -0.587363     -2.032420      1.862634
  C      -0.058127     -2.990686      2.738507
  C       1.006931     -3.814893      2.376158
  C       1.599140     -3.698765      1.112329
  C       2.772967     -4.564721      0.706199
  C       4.071939     -3.790670      0.618371
  C       4.723513     -3.608314     -0.607118
  C       5.911560     -2.875756     -0.686551
  C       6.465437     -2.314351      0.464680
  C       5.823182     -2.490140      1.694700
  C       4.637364     -3.219684      1.768328
  C       1.096163     -2.717993      0.242762
  C       0.027021     -1.898896      0.607661
  C      -7.890820     -5.345029      5.143616
  C      -7.040883     -4.381652      4.305887
  C      -7.834886     -3.835389      3.079822
  C      -8.870652     -2.821168      3.476185
  C     -10.218063     -3.168505      3.659051
  C     -11.154877     -2.229758      4.087288
  C     -10.781234     -0.903036      4.343862
  C     -11.801035      0.111675      4.816406
  C     -12.458218     -0.272467      6.125118
  C     -13.826264     -0.560925      6.190930
  C     -14.424292     -0.932329      7.398886
  C     -13.657173     -1.019624      8.561230
  C     -12.289013     -0.733505      8.507553
  C     -11.697059     -0.365590      7.300080
  C      -9.439850     -0.549826      4.155270
  C      -8.502182     -1.492283      3.729477
  C      -3.378096     -6.352960      7.762795
  C      -2.771284     -5.160602      7.014840
  C      -1.329620     -4.786938      7.510067
  C      -0.219457     -5.787808      7.315968
  C      -0.070491     -6.888319      8.175643
  C       0.946737     -7.823669      7.992848
  C       1.866077     -7.690293      6.943672
  C       2.982561     -8.695884      6.757807
  C       3.986007     -8.679743      7.892222
  C       4.124250     -9.776546      8.750782
  C       5.037504     -9.749509      9.808927
  C       5.827842     -8.619410     10.021834
  C       5.698447     -7.517532      9.169999
  C       4.784809     -7.548664      8.117296
  C       1.739244     -6.580594      6.099460
  C       0.719116     -5.645073      6.281892
  H      -4.635117     -1.989684      0.410723
  H      -2.938264     -1.952885     -0.131221
  H      -3.710938     -0.467394      0.455182
  H      -3.888133     -1.259290      2.694637
  H      -1.774486     -0.232178      1.837365
  H      -1.654638     -1.068089      3.392609
  H      -0.502996     -3.109905      3.724151
  H       1.362675     -4.549755      3.108740
  H       2.572773     -5.034056     -0.269615
  H       2.881112     -5.378276      1.441091
  H       4.293806     -4.048315     -1.510470
  H       6.404617     -2.744752     -1.651678
  H       7.392839     -1.742185      0.406229
  H       6.249147     -2.054508      2.600509
  H       4.134650     -3.344753      2.730491
  H       1.557824     -2.590790     -0.740041
  H      -0.338102     -1.146887     -0.096713
  H      -7.313935     -5.713038      6.004653
  H      -8.790804     -4.837618      5.519914
  H      -8.219600     -6.213525      4.554099
  H      -6.843171     -3.505106      4.937269
  H      -7.101229     -3.377746      2.398291
  H      -8.315610     -4.671013      2.547487
  H     -10.534723     -4.195921      3.462759
  H     -12.195644     -2.531052      4.229619
  H     -11.302343      1.087466      4.927331
  H     -12.582898      0.237361      4.050401
  H     -14.430237     -0.491920      5.282863
  H     -15.492836     -1.153317      7.429859
  H     -14.120952     -1.308503      9.505816
  H     -11.681762     -0.798514      9.412390
  H     -10.626290     -0.150961      7.261221
  H      -9.127275      0.481248      4.339539
  H      -7.463204     -1.186579      3.574764
  H      -4.403502     -6.527273      7.406043
  H      -2.802782     -7.277414      7.612273
  H      -3.412617     -6.158707      8.846014
  H      -3.366754     -4.272020      7.291487
  H      -1.049830     -3.863173      6.987993
  H      -1.411247     -4.537559      8.581793
  H      -0.763252     -7.008350      9.011691
  H       1.037185     -8.665517      8.684086
  H       3.498327     -8.480733      5.808656
  H       2.560117     -9.709448      6.673369
  H       3.509071    -10.664576      8.585521
  H       5.130491    -10.615249     10.467388
  H       6.542239     -8.595366     10.846387
  H       6.313038     -6.629439      9.328826
  H       4.681328     -6.681521      7.460578
  H       2.452885     -6.446826      5.281788
  H       0.656138     -4.802985      5.583412
  N      -4.789477     -2.500103      5.488652
  H      -5.402989     -2.853214      6.229474
  H      -5.355235     -1.834286      4.952435
  H      -4.054501     -1.934578      5.961659
  N      -2.291565     -2.902271      4.884247
  N      -2.011818     -2.049647      5.594502
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.147173502625
  N      -3.327417     -3.252801      2.390611
  C      -2.834948     -4.158282      1.354110
  C      -2.411066     -5.488655      1.953541
  N      -3.423752     -5.923522      2.943496
  C      -4.671439     -6.352052      2.257053
  C      -5.839010     -6.198711      3.210664
  N      -5.714475     -4.913231      3.900817
  Mo     -3.880783     -4.141937      4.171700
  N      -2.879267     -5.288188      5.557242
  C      -2.128583     -6.391440      4.968811
  C      -2.936847     -7.000656      3.844897
  H      -1.906981     -7.182315      5.705440
  H      -1.144026     -6.061977      4.585785
  H      -3.823172     -7.490538      4.270873
  H      -2.369424     -7.751338      3.264488
  H      -6.773008     -6.263641      2.625471
  H      -5.870505     -7.042765      3.929300
  H      -4.819996     -5.686986      1.397681
  H      -4.557117     -7.385859      1.885170
  H      -1.949762     -3.747480      0.841066
  H      -3.588391     -4.325920      0.554788
  H      -1.451353     -5.387347      2.475748
  H      -2.304728     -6.252710      1.158468
  C      -3.663677     -1.541462      0.620078
  C      -3.185945     -1.844654      2.051123
  C      -1.754448     -1.222387      2.288983
  C      -0.568569     -2.032946      1.839544
  C      -0.019830     -2.971947      2.726452
  C       1.045031     -3.793385      2.360882
  C       1.616691     -3.694840      1.087733
  C       2.789699     -4.559268      0.679639
  C       4.082062     -3.777415      0.567424
  C       4.719811     -3.606938     -0.666852
  C       5.901593     -2.867638     -0.767951
  C       6.463373     -2.287868      0.369969
  C       5.835151     -2.451753      1.608440
  C       4.655158     -3.187801      1.703741
  C       1.096869     -2.732659      0.207929
  C       0.027204     -1.915380      0.574176
  C      -7.848460     -5.321407      5.150787
  C      -7.008975     -4.361920      4.298096
  C      -7.814280     -3.831394      3.072341
  C      -8.860624     -2.828999      3.470329
  C     -10.200937     -3.193497      3.669043
  C     -11.145103     -2.265602      4.103951
  C     -10.786481     -0.933032      4.350303
  C     -11.814361      0.068772      4.831433
  C     -12.446800     -0.319099      6.150855
  C     -13.809284     -0.627162      6.237777
  C     -14.383983     -1.001827      7.455576
  C     -13.599006     -1.072351      8.606831
  C     -12.236547     -0.766374      8.532132
  C     -11.667579     -0.395587      7.314746
  C      -9.452599     -0.562508      4.144172
  C      -8.507291     -1.494288      3.712787
  C      -3.401675     -6.323138      7.757753
  C      -2.793098     -5.136937      6.999907
  C      -1.360387     -4.755902      7.517211
  C      -0.250476     -5.758614      7.332883
  C      -0.121064     -6.869154      8.183273
  C       0.891456     -7.809286      8.003563
  C       1.826386     -7.671035      6.968716
  C       2.935230     -8.684993      6.786544
  C       3.920287     -8.697271      7.936441
  C       4.033403     -9.810396      8.777287
  C       4.929541     -9.811885      9.849763
  C       5.728132     -8.694451     10.094943
  C       5.623969     -7.576720      9.261162
  C       4.726930     -7.579158      8.194000
  C       1.720072     -6.551668      6.135416
  C       0.703291     -5.611785      6.313893
  H      -4.656937     -1.979537      0.443840
  H      -2.974078     -1.934526     -0.140521
  H      -3.735908     -0.454152      0.470486
  H      -3.852603     -1.271304      2.719082
  H      -1.758579     -0.233750      1.801413
  H      -1.636073     -1.047571      3.363228
  H      -0.454088     -3.074744      3.718892
  H       1.421150     -4.514981      3.095464
  H       2.581109     -5.044002     -0.286730
  H       2.912057     -5.363993      1.422047
  H       4.283739     -4.061384     -1.559770
  H       6.383634     -2.745736     -1.739691
  H       7.386123     -1.710390      0.294543
  H       6.267471     -2.001658      2.503971
  H       4.162752     -3.302651      2.672314
  H       1.545741     -2.618870     -0.782204
  H      -0.353964     -1.177937     -0.136750
  H      -7.265896     -5.673457      6.014474
  H      -8.751376     -4.816865      5.523267
  H      -8.173218     -6.200223      4.574700
  H      -6.814722     -3.477690      4.918946
  H      -7.089494     -3.367773      2.385509
  H      -8.286135     -4.673747      2.542681
  H     -10.505753     -4.225973      3.481545
  H     -12.179587     -2.580468      4.260849
  H     -11.329892      1.053060      4.929442
  H     -12.608391      0.180920      4.075962
  H     -14.426982     -0.571206      5.338246
  H     -15.448443     -1.238536      7.503009
  H     -14.044626     -1.363747      9.559238
  H     -11.615574     -0.817892      9.428347
  H     -10.600764     -0.166168      7.259324
  H      -9.151883      0.473437      4.319865
  H      -7.474354     -1.175511      3.545657
  H      -4.423527     -6.507542      7.396565
  H      -2.820502     -7.245730      7.620763
  H      -3.443697     -6.118273      8.838584
  H      -3.397864     -4.248294      7.254001
  H      -1.074896     -3.828122      7.007543
  H      -1.457826     -4.513041      8.588853
  H      -0.827111     -6.994373      9.006967
  H       0.966497     -8.659442      8.686181
  H       3.467254     -8.464566      5.847592
  H       2.504289     -9.692917      6.679938
  H       3.411627    -10.688492      8.586485
  H       5.002938    -10.689908     10.494111
  H       6.429431     -8.692421     10.930869
  H       6.245344     -6.698419      9.445285
  H       4.642162     -6.699279      7.551937
  H       2.445232     -6.414497      5.328743
  H       0.649861     -4.762850      5.623603
  N      -4.773898     -2.481277      5.466636
  H      -5.391568     -2.838912      6.201269
  H      -5.337963     -1.818732      4.925246
  H      -4.033070     -1.922002      5.939075
  N      -2.264531     -2.867851      4.897675
  N      -2.020921     -2.009128      5.619455
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6567.391829613743
  N      -3.310635     -3.263221      2.403973
  C      -2.813230     -4.156318      1.361304
  C      -2.389339     -5.487209      1.959089
  N      -3.407001     -5.924170      2.941996
  C      -4.658521     -6.341163      2.255078
  C      -5.823973     -6.187435      3.211458
  N      -5.702333     -4.902017      3.899914
  Mo     -3.863987     -4.142692      4.175066
  N      -2.914713     -5.323614      5.560344
  C      -2.138083     -6.408698      4.976685
  C      -2.925826     -7.011806      3.833933
  H      -1.912717     -7.201728      5.709718
  H      -1.153845     -6.062160      4.607508
  H      -3.814155     -7.512327      4.242574
  H      -2.346714     -7.750999      3.250848
  H      -6.758706     -6.252933      2.626935
  H      -5.853962     -7.032794      3.929179
  H      -4.807407     -5.673744      1.397768
  H      -4.549713     -7.374745      1.880361
  H      -1.930470     -3.739303      0.849640
  H      -3.566473     -4.321849      0.561025
  H      -1.436462     -5.376350      2.491925
  H      -2.268079     -6.251992      1.166858
  C      -3.671520     -1.518207      0.672812
  C      -3.167396     -1.848548      2.088574
  C      -1.730420     -1.234661      2.313652
  C      -0.551900     -2.052895      1.857032
  C       0.005337     -2.994832      2.735859
  C       1.063331     -3.816281      2.352717
  C       1.619288     -3.715502      1.072837
  C       2.787021     -4.580196      0.649998
  C       4.079108     -3.798358      0.531200
  C       4.707335     -3.622149     -0.707216
  C       5.888686     -2.882873     -0.813806
  C       6.459767     -2.309220      0.322667
  C       5.841182     -2.479002      1.565188
  C       4.661374     -3.214843      1.666044
  C       1.090780     -2.751294      0.200606
  C       0.026887     -1.933918      0.583659
  C      -7.836375     -5.304945      5.150350
  C      -6.996189     -4.350177      4.292310
  C      -7.801554     -3.825314      3.063364
  C      -8.853303     -2.827213      3.458314
  C     -10.191497     -3.197470      3.660890
  C     -11.138515     -2.272692      4.096690
  C     -10.785035     -0.937985      4.339453
  C     -11.816352      0.059106      4.823287
  C     -12.436730     -0.330074      6.148148
  C     -13.796549     -0.647012      6.246275
  C     -14.359164     -1.022848      7.469378
  C     -13.564795     -1.085359      8.614775
  C     -12.205095     -0.770386      8.528846
  C     -11.648011     -0.398651      7.306134
  C      -9.453580     -0.561623      4.128415
  C      -8.505238     -1.490286      3.696708
  C      -3.438863     -6.349713      7.759055
  C      -2.835565     -5.158239      7.001936
  C      -1.413948     -4.760564      7.541364
  C      -0.285184     -5.741066      7.351263
  C      -0.147881     -6.869874      8.176443
  C       0.879710     -7.790694      7.982922
  C       1.823407     -7.612940      6.961953
  C       2.945243     -8.609752      6.764909
  C       3.912096     -8.650018      7.929592
  C       4.023295     -9.790103      8.734008
  C       4.902108     -9.819263      9.820337
  C       5.685221     -8.702933     10.115995
  C       5.582800     -7.558569      9.319039
  C       4.702729     -7.533314      8.237905
  C       1.711161     -6.473809      6.156968
  C       0.678132     -5.554398      6.347800
  H      -4.669474     -1.951097      0.509928
  H      -2.997427     -1.904948     -0.104969
  H      -3.741180     -0.428885      0.538490
  H      -3.816846     -1.290209      2.785594
  H      -1.726575     -0.246315      1.826211
  H      -1.609347     -1.056896      3.387587
  H      -0.420240     -3.098043      3.732313
  H       1.451498     -4.542944      3.075642
  H       2.569290     -5.059695     -0.316990
  H       2.914863     -5.389990      1.385985
  H       4.264058     -4.071678     -1.599108
  H       6.363130     -2.756141     -1.788706
  H       7.382273     -1.731855      0.242889
  H       6.280886     -2.033759      2.459592
  H       4.176264     -3.333712      2.637805
  H       1.528398     -2.635694     -0.794281
  H      -0.363536     -1.194079     -0.119712
  H      -7.255294     -5.648330      6.018626
  H      -8.741620     -4.799439      5.515661
  H      -8.157209     -6.189348      4.580664
  H      -6.804357     -3.461987      4.907401
  H      -7.076856     -3.358036      2.378855
  H      -8.266591     -4.669654      2.530755
  H     -10.492477     -4.231623      3.476335
  H     -12.171064     -2.591796      4.257873
  H     -11.338422      1.047215      4.915019
  H     -12.615703      0.164407      4.072459
  H     -14.421700     -0.597277      5.351500
  H     -15.421609     -1.266766      7.525636
  H     -14.001080     -1.377653      9.571268
  H     -11.576929     -0.815409      9.420433
  H     -10.583087     -0.162649      7.241924
  H      -9.156851      0.476007      4.301105
  H      -7.473800     -1.167846      3.527047
  H      -4.457246     -6.543198      7.393051
  H      -2.848518     -7.266468      7.622596
  H      -3.486947     -6.146105      8.839923
  H      -3.456037     -4.277491      7.244650
  H      -1.138417     -3.817692      7.055390
  H      -1.529089     -4.541729      8.616250
  H      -0.859934     -7.026346      8.989377
  H       0.960399     -8.657063      8.644254
  H       3.488876     -8.356681      5.840909
  H       2.525622     -9.617754      6.619937
  H       3.413658    -10.667246      8.503651
  H       4.974402    -10.717833     10.435907
  H       6.373099     -8.722289     10.962831
  H       6.192134     -6.680994      9.542833
  H       4.618360     -6.632691      7.625149
  H       2.442743     -6.305649      5.362025
  H       0.614666     -4.688865      5.679689
  N      -4.764114     -2.493626      5.469019
  H      -5.387170     -2.855917      6.196339
  H      -5.322416     -1.827311      4.926773
  H      -4.017553     -1.945166      5.945733
  N      -2.246351     -2.880267      4.933274
  N      -2.005018     -2.025727      5.660281
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.150528840809
  N      -3.293133     -3.277943      2.421677
  C      -2.790971     -4.160973      1.374672
  C      -2.368371     -5.491758      1.973556
  N      -3.391751     -5.928257      2.949744
  C      -4.647158     -6.333975      2.262874
  C      -5.810345     -6.177384      3.221738
  N      -5.690823     -4.890811      3.905909
  Mo     -3.847318     -4.144203      4.183906
  N      -2.952661     -5.356991      5.570037
  C      -2.151126     -6.425856      4.994625
  C      -2.917752     -7.025044      3.834403
  H      -1.922495     -7.218934      5.726464
  H      -1.167363     -6.063863      4.638554
  H      -3.808409     -7.534544      4.226065
  H      -2.327160     -7.754372      3.250935
  H      -6.745863     -6.244011      2.638019
  H      -5.839355     -7.022677      3.940140
  H      -4.795807     -5.665714      1.406360
  H      -4.544555     -7.368078      1.887278
  H      -1.910128     -3.739392      0.863999
  H      -3.543794     -4.325268      0.573408
  H      -1.422834     -5.370782      2.517299
  H      -2.232220     -6.258902      1.186038
  C      -3.677832     -1.502546      0.728281
  C      -3.147768     -1.857631      2.128348
  C      -1.705863     -1.251093      2.340289
  C      -0.533837     -2.076505      1.878300
  C       0.032040     -3.019671      2.750605
  C       1.084438     -3.840085      2.352036
  C       1.625993     -3.737605      1.066143
  C       2.790361     -4.600989      0.631079
  C       4.081101     -3.817174      0.507351
  C       4.701605     -3.635014     -0.734168
  C       5.881485     -2.893903     -0.844706
  C       6.459009     -2.324704      0.290839
  C       5.848249     -2.500587      1.536380
  C       4.669667     -3.238074      1.641253
  C       1.088452     -2.773134      0.199862
  C       0.028947     -1.956777      0.597575
  C      -7.825685     -5.284304      5.156724
  C      -6.983850     -4.336774      4.291543
  C      -7.788288     -3.820264      3.057644
  C      -8.846412     -2.826322      3.446431
  C     -10.182581     -3.202617      3.651504
  C     -11.133600     -2.280630      4.084935
  C     -10.786327     -0.943206      4.322218
  C     -11.822388      0.049511      4.805173
  C     -12.433137     -0.339066      6.134788
  C     -13.790219     -0.665284      6.241900
  C     -14.342980     -1.040642      7.469669
  C     -13.541564     -1.093047      8.610797
  C     -12.184724     -0.768645      8.515866
  C     -11.637287     -0.397619      7.288455
  C      -9.457164     -0.560773      4.107759
  C      -8.504659     -1.486611      3.678858
  C      -3.475888     -6.366349      7.771134
  C      -2.877855     -5.172847      7.009662
  C      -1.466014     -4.758862      7.566610
  C      -0.320480     -5.718618      7.370183
  C      -0.172542     -6.862512      8.172943
  C       0.866987     -7.766265      7.963398
  C       1.812965     -7.554993      6.950740
  C       2.942609     -8.538834      6.733766
  C       3.902133     -8.606473      7.903304
  C       4.015252     -9.769498      8.674133
  C       4.889051     -9.826474      9.763399
  C       5.665851     -8.715691     10.095013
  C       5.561455     -7.548842      9.331846
  C       4.685185     -7.495288      8.248619
  C       1.692474     -6.399012      6.171678
  C       0.646810     -5.497416      6.377518
  H      -4.680000     -1.931100      0.579443
  H      -3.019288     -1.883664     -0.065669
  H      -3.745079     -0.411636      0.607474
  H      -3.779650     -1.314238      2.852811
  H      -1.694458     -0.263753      1.851653
  H      -1.582724     -1.068743      3.413716
  H      -0.385760     -3.122581      3.750710
  H       1.484780     -4.570367      3.064285
  H       2.565822     -5.076273     -0.336461
  H       2.923705     -5.415132      1.361317
  H       4.253357     -4.080911     -1.625435
  H       6.349761     -2.762186     -1.821973
  H       7.380452     -1.745995      0.207908
  H       6.293094     -2.058900      2.430052
  H       4.190401     -3.361094      2.615395
  H       1.515837     -2.656100     -0.799238
  H      -0.370775     -1.215719     -0.099262
  H      -7.246781     -5.617095      6.030680
  H      -8.733243     -4.776645      5.513061
  H      -8.142651     -6.175481      4.595500
  H      -6.794361     -3.443276      4.898762
  H      -7.063223     -3.350284      2.375305
  H      -8.245485     -4.667778      2.523190
  H     -10.478927     -4.238890      3.471241
  H     -12.164297     -2.604154      4.249313
  H     -11.351670      1.041722      4.889989
  H     -12.625564      0.146435      4.057303
  H     -14.420980     -0.623439      5.350620
  H     -15.403306     -1.292141      7.533005
  H     -13.970256     -1.384965      9.570884
  H     -11.551194     -0.805551      9.404076
  H     -10.574315     -0.154739      7.217208
  H      -9.165232      0.478983      4.275986
  H      -7.474643     -1.160304      3.507624
  H      -4.491790     -6.568618      7.403179
  H      -2.877993     -7.278435      7.636745
  H      -3.527359     -6.160633      8.851504
  H      -3.512156     -4.298685      7.239289
  H      -1.201377     -3.803113      7.101149
  H      -1.595077     -4.561441      8.643888
  H      -0.886171     -7.046150      8.978604
  H       0.955267     -8.646573      8.605144
  H       3.490040     -8.259244      5.819651
  H       2.529730     -9.544877      6.558378
  H       3.411375    -10.642564      8.414835
  H       4.963198    -10.742448     10.352607
  H       6.350453     -8.756786     10.943778
  H       6.166244     -6.675751      9.583722
  H       4.598760     -6.577210      7.662578
  H       2.425429     -6.204613      5.383995
  H       0.570747     -4.618278      5.729150
  N      -4.753756     -2.503725      5.473422
  H      -5.382666     -2.868905      6.193763
  H      -5.305592     -1.834242      4.928959
  H      -4.001183     -1.965984      5.953559
  N      -2.227679     -2.894029      4.973046
  N      -1.988041     -2.042663      5.703700
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.151224425654
  N      -3.283964     -3.294373      2.417675
  C      -2.791171     -4.183342      1.370611
  C      -2.366180     -5.511883      1.974022
  N      -3.383263     -5.942919      2.959642
  C      -4.642579     -6.353459      2.282836
  C      -5.800905     -6.189432      3.246582
  N      -5.678084     -4.896591      3.918670
  Mo     -3.832221     -4.151897      4.184584
  N      -2.936097     -5.357274      5.576695
  C      -2.134366     -6.428327      5.004536
  C      -2.903123     -7.033867      3.848607
  H      -1.904371     -7.218403      5.739164
  H      -1.151523     -6.066917      4.645717
  H      -3.791351     -7.543390      4.245693
  H      -2.312503     -7.764737      3.267221
  H      -6.739244     -6.262140      2.668312
  H      -5.825316     -7.028173      3.972719
  H      -4.795475     -5.690804      1.422732
  H      -4.542952     -7.390091      1.913626
  H      -1.914085     -3.765826      0.850617
  H      -3.551064     -4.350823      0.576838
  H      -1.417440     -5.388343      2.511078
  H      -2.235326     -6.283248      1.189907
  C      -3.695379     -1.526427      0.723160
  C      -3.150943     -1.874081      2.119363
  C      -1.712246     -1.254681      2.320701
  C      -0.536200     -2.058841      1.836690
  C       0.046962     -3.006790      2.690867
  C       1.104970     -3.810012      2.270909
  C       1.634232     -3.682907      0.981778
  C       2.804825     -4.525969      0.523603
  C       4.084990     -3.724962      0.401222
  C       4.692553     -3.516457     -0.842449
  C       5.862356     -2.759454     -0.951527
  C       6.442561     -2.200468      0.187629
  C       5.844646     -2.402606      1.435344
  C       4.676106     -3.155939      1.538801
  C       1.078156     -2.712587      0.134280
  C       0.013351     -1.914491      0.552926
  C      -7.809578     -5.275994      5.178940
  C      -6.969251     -4.337250      4.302856
  C      -7.776753     -3.831261      3.066660
  C      -8.835734     -2.836232      3.449928
  C     -10.170811     -3.213403      3.659910
  C     -11.122753     -2.290111      4.088159
  C     -10.777466     -0.950560      4.315580
  C     -11.814429      0.043518      4.793631
  C     -12.421519     -0.336853      6.127241
  C     -13.777599     -0.665070      6.239508
  C     -14.326934     -1.033108      7.470948
  C     -13.523014     -1.076111      8.610605
  C     -12.167093     -0.749658      8.510520
  C     -11.623100     -0.385919      7.279496
  C      -9.449380     -0.567308      4.096375
  C      -8.495997     -1.494365      3.672300
  C      -3.480145     -6.358903      7.775804
  C      -2.867343     -5.171097      7.017466
  C      -1.457838     -4.769878      7.588812
  C      -0.319713     -5.741222      7.408220
  C      -0.194834     -6.886048      8.213297
  C       0.837691     -7.800993      8.018273
  C       1.798879     -7.600852      7.017879
  C       2.919942     -8.597413      6.815166
  C       3.864936     -8.674450      7.995824
  C       3.956837     -9.837673      8.769032
  C       4.818626     -9.903143      9.867276
  C       5.604732     -8.800992     10.205378
  C       5.521436     -7.634042      9.439918
  C       4.656686     -7.571770      8.348147
  C       1.701282     -6.443918      6.237093
  C       0.663094     -5.530885      6.429173
  H      -4.695697     -1.962157      0.583758
  H      -3.041094     -1.904964     -0.075434
  H      -3.771145     -0.436314      0.600647
  H      -3.781751     -1.334337      2.847312
  H      -1.718419     -0.262988      1.840975
  H      -1.577459     -1.081859      3.394410
  H      -0.362033     -3.128325      3.692997
  H       1.519291     -4.546520      2.967775
  H       2.577506     -4.988478     -0.449382
  H       2.954303     -5.349432      1.239961
  H       4.242188     -3.954201     -1.736585
  H       6.320623     -2.607268     -1.930469
  H       7.356109     -1.609377      0.105831
  H       6.291668     -1.969084      2.331824
  H       4.206742     -3.299552      2.514855
  H       1.494918     -2.576568     -0.866819
  H      -0.401288     -1.168495     -0.129663
  H      -7.228686     -5.601086      6.054350
  H      -8.715769     -4.764354      5.532848
  H      -8.128376     -6.172026      4.626707
  H      -6.777070     -3.438335      4.901409
  H      -7.053584     -3.365253      2.379670
  H      -8.233638     -4.683548      2.539750
  H     -10.465596     -4.251366      3.487481
  H     -12.152564     -2.614229      4.256339
  H     -11.345437      1.037119      4.870519
  H     -12.619401      0.133134      4.046872
  H     -14.410344     -0.630674      5.349418
  H     -15.386521     -1.286315      7.538285
  H     -13.949024     -1.362339      9.573500
  H     -11.531603     -0.779304      9.397499
  H     -10.560865     -0.141414      7.204297
  H      -9.159030      0.474012      4.256948
  H      -7.466868     -1.167560      3.497286
  H      -4.495700     -6.551785      7.402091
  H      -2.889993     -7.276486      7.644890
  H      -3.535794     -6.152325      8.855667
  H      -3.496705     -4.291941      7.241433
  H      -1.178226     -3.817204      7.126390
  H      -1.598091     -4.571310      8.664471
  H      -0.921164     -7.061466      9.009325
  H       0.907826     -8.681849      8.661336
  H       3.481426     -8.324321      5.907717
  H       2.497937     -9.598851      6.635574
  H       3.346119    -10.704220      8.504306
  H       4.876377    -10.819113     10.458162
  H       6.280267     -8.848933     11.060914
  H       6.133796     -6.767817      9.696725
  H       4.587042     -6.653695      7.760039
  H       2.446934     -6.257472      5.459580
  H       0.606150     -4.650425      5.781833
  N      -4.726555     -2.499059      5.465695
  H      -5.349584     -2.857086      6.194633
  H      -5.282347     -1.834011      4.919881
  H      -3.971416     -1.956435      5.935549
  N      -2.204019     -2.901771      4.950223
  N      -1.950027     -2.043528      5.668098
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.152031091550
  N      -3.266440     -3.295118      2.420498
  C      -2.781923     -4.187208      1.371194
  C      -2.351858     -5.514433      1.975341
  N      -3.360715     -5.945155      2.970831
  C      -4.623942     -6.362339      2.304173
  C      -5.777955     -6.193705      3.272828
  N      -5.654760     -4.893884      3.933007
  Mo     -3.806896     -4.151288      4.191285
  N      -2.912903     -5.352376      5.590005
  C      -2.103076     -6.418490      5.018109
  C      -2.868394     -7.030141      3.861899
  H      -1.870662     -7.208237      5.752507
  H      -1.121443     -6.050375      4.662018
  H      -3.751528     -7.546945      4.261106
  H      -2.272089     -7.756609      3.280851
  H      -6.718947     -6.275846      2.700324
  H      -5.794820     -7.025438      4.007093
  H      -4.782058     -5.704029      1.441595
  H      -4.525959     -7.400697      1.939495
  H      -1.909355     -3.770615      0.842770
  H      -3.549048     -4.357365      0.585187
  H      -1.399223     -5.388486      2.505278
  H      -2.225637     -6.287478      1.192316
  C      -3.713297     -1.539804      0.721852
  C      -3.153179     -1.874961      2.114547
  C      -1.719468     -1.240002      2.300578
  C      -0.542485     -2.029274      1.798617
  C       0.056668     -2.977577      2.640407
  C       1.114745     -3.772077      2.202295
  C       1.627876     -3.633372      0.907577
  C       2.798779     -4.465465      0.430381
  C       4.072367     -3.655540      0.298669
  C       4.664806     -3.436467     -0.950465
  C       5.828371     -2.671133     -1.068397
  C       6.417323     -2.114135      0.067255
  C       5.834504     -2.326786      1.320409
  C       4.672212     -3.088474      1.432689
  C       1.054809     -2.662061      0.072785
  C      -0.010208     -1.874151      0.508861
  C      -7.785452     -5.260673      5.197820
  C      -6.945096     -4.329524      4.313821
  C      -7.752787     -3.831794      3.074604
  C      -8.816027     -2.839109      3.451944
  C     -10.150292     -3.220495      3.659721
  C     -11.106772     -2.299544      4.082737
  C     -10.766940     -0.958190      4.307721
  C     -11.808499      0.033259      4.781298
  C     -12.416006     -0.344723      6.115439
  C     -13.770993     -0.677587      6.226829
  C     -14.320805     -1.043827      7.458649
  C     -13.518404     -1.080408      8.599591
  C     -12.163470     -0.749292      8.500396
  C     -11.619068     -0.387327      7.269035
  C      -9.439642     -0.570720      4.090968
  C      -8.481803     -1.495344      3.671477
  C      -3.490323     -6.366936      7.775115
  C      -2.861920     -5.176907      7.033619
  C      -1.459895     -4.787487      7.626758
  C      -0.326862     -5.766233      7.457955
  C      -0.221750     -6.915492      8.259341
  C       0.806104     -7.837773      8.073898
  C       1.780749     -7.641839      7.085708
  C       2.895764     -8.646886      6.891384
  C       3.828448     -8.735667      8.080974
  C       3.904250     -9.901912      8.851391
  C       4.756381     -9.977727      9.956573
  C       5.548941     -8.883226     10.304327
  C       5.481536     -7.713259      9.541791
  C       4.626161     -7.640570      8.443422
  C       1.702080     -6.480779      6.308674
  C       0.669542     -5.559677      6.492622
  H      -4.711440     -1.983791      0.593693
  H      -3.063730     -1.917516     -0.081048
  H      -3.798593     -0.450807      0.594788
  H      -3.784237     -1.338965      2.844871
  H      -1.744145     -0.248180      1.821326
  H      -1.571001     -1.068478      3.372627
  H      -0.339902     -3.108207      3.646692
  H       1.541421     -4.511361      2.888172
  H       2.563277     -4.922355     -0.543288
  H       2.961529     -5.292288      1.139843
  H       4.207569     -3.872622     -1.841911
  H       6.274833     -2.510807     -2.051505
  H       7.325952     -1.516467     -0.021443
  H       6.288455     -1.894928      2.214231
  H       4.214617     -3.240406      2.413097
  H       1.457670     -2.517720     -0.932891
  H      -0.439526     -1.128178     -0.164653
  H      -7.204331     -5.579231      6.075485
  H      -8.691343     -4.745922      5.548097
  H      -8.104437     -6.160926      4.652559
  H      -6.751251     -3.425882      4.905518
  H      -7.030112     -3.365967      2.386932
  H      -8.205866     -4.688226      2.551145
  H     -10.440851     -4.260026      3.489420
  H     -12.135902     -2.626964      4.248887
  H     -11.343314      1.028862      4.855515
  H     -12.613013      0.116577      4.033302
  H     -14.402618     -0.648324      5.335733
  H     -15.379567     -1.300730      7.525222
  H     -13.944766     -1.365293      9.562747
  H     -11.529080     -0.774032      9.388336
  H     -10.557597     -0.139187      7.194631
  H      -9.153494      0.472055      4.249800
  H      -7.453292     -1.165302      3.498685
  H      -4.503934     -6.547976      7.390270
  H      -2.906417     -7.288107      7.640426
  H      -3.554165     -6.170262      8.856397
  H      -3.490285     -4.296499      7.255616
  H      -1.166972     -3.833875      7.173990
  H      -1.615635     -4.595153      8.701518
  H      -0.959426     -7.088137      9.045608
  H       0.861140     -8.721728      8.714195
  H       3.469227     -8.374324      5.991298
  H       2.467469     -9.644136      6.703548
  H       3.288851    -10.762683      8.578699
  H       4.801676    -10.895920     10.545107
  H       6.217200     -8.939499     11.165080
  H       6.099168     -6.853040      9.806099
  H       4.569410     -6.720322      7.857282
  H       2.459152     -6.296758      5.541689
  H       0.629207     -4.674370      5.851431
  N      -4.688513     -2.486841      5.467412
  H      -5.302192     -2.838968      6.207213
  H      -5.251838     -1.827222      4.922625
  H      -3.932208     -1.936341      5.925339
  N      -2.167835     -2.907567      4.932505
  N      -1.900806     -2.043937      5.639162
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.152695841667
  N      -3.252925     -3.307815      2.429335
  C      -2.780216     -4.199778      1.373607
  C      -2.350068     -5.530466      1.971315
  N      -3.352056     -5.962820      2.974240
  C      -4.620173     -6.379462      2.315742
  C      -5.769465     -6.207011      3.290125
  N      -5.641589     -4.903930      3.944492
  Mo     -3.789520     -4.171461      4.199114
  N      -2.899827     -5.376422      5.598522
  C      -2.087125     -6.438217      5.021020
  C      -2.851528     -7.047628      3.862088
  H      -1.855313     -7.232169      5.751124
  H      -1.105685     -6.065649      4.668853
  H      -3.731256     -7.570433      4.261164
  H      -2.252182     -7.769001      3.277857
  H      -6.713382     -6.292785      2.723186
  H      -5.781222     -7.034949      4.028640
  H      -4.781157     -5.720845      1.453821
  H      -4.527109     -7.418093      1.950746
  H      -1.910655     -3.784882      0.838869
  H      -3.555179     -4.365814      0.594598
  H      -1.392833     -5.409496      2.494239
  H      -2.232389     -6.301048      1.184748
  C      -3.730746     -1.558821      0.732287
  C      -3.158445     -1.887031      2.121394
  C      -1.730687     -1.236501      2.298925
  C      -0.551354     -2.004601      1.773608
  C       0.067432     -2.954630      2.598232
  C       1.127086     -3.735302      2.138114
  C       1.621960     -3.578601      0.838041
  C       2.793918     -4.394975      0.336569
  C       4.058599     -3.572676      0.196517
  C       4.633220     -3.337420     -1.057952
  C       5.788460     -2.560803     -1.183783
  C       6.386750     -2.008415     -0.050792
  C       5.821711     -2.237173      1.207675
  C       4.667729     -3.010144      1.327833
  C       1.028985     -2.604075      0.021138
  C      -0.037409     -1.830916      0.478886
  C      -7.774692     -5.253597      5.209608
  C      -6.928668     -4.330270      4.323002
  C      -7.731985     -3.831627      3.081619
  C      -8.793222     -2.835179      3.454435
  C     -10.129855     -3.211866      3.655496
  C     -11.085412     -2.287587      4.073099
  C     -10.742158     -0.947409      4.299755
  C     -11.782657      0.047854      4.767607
  C     -12.397490     -0.326064      6.099535
  C     -13.754090     -0.653960      6.205053
  C     -14.310976     -1.016706      7.434739
  C     -13.514063     -1.054822      8.579422
  C     -12.157468     -0.728670      8.486106
  C     -11.606091     -0.370131      7.256897
  C      -9.412345     -0.564655      4.090207
  C      -8.455543     -1.492550      3.675617
  C      -3.504155     -6.416612      7.765502
  C      -2.866603     -5.218950      7.045006
  C      -1.473407     -4.833962      7.657723
  C      -0.340186     -5.814255      7.501906
  C      -0.244853     -6.962224      8.306125
  C       0.784655     -7.885283      8.134036
  C       1.769404     -7.692307      7.155371
  C       2.886496     -8.697610      6.974808
  C       3.810504     -8.779767      8.171604
  C       3.882105     -9.941442      8.949237
  C       4.727514    -10.010291     10.060067
  C       5.517429     -8.913422     10.406219
  C       5.454008     -7.747874      9.636548
  C       4.605274     -7.682117      8.532780
  C       1.699369     -6.532861      6.374954
  C       0.666219     -5.610165      6.546938
  H      -4.726377     -2.010172      0.611087
  H      -3.084185     -1.932277     -0.074995
  H      -3.825192     -0.470501      0.605283
  H      -3.791908     -1.357274      2.854053
  H      -1.775251     -0.240945      1.828618
  H      -1.569262     -1.074804      3.370661
  H      -0.314064     -3.098809      3.608580
  H       1.568674     -4.478208      2.810135
  H       2.549453     -4.842982     -0.638970
  H       2.973122     -5.227361      1.035353
  H       4.168664     -3.769940     -1.947364
  H       6.221042     -2.388005     -2.170955
  H       7.288831     -1.401873     -0.145629
  H       6.283049     -1.809029      2.099481
  H       4.223970     -3.174774      2.312528
  H       1.416585     -2.445972     -0.988479
  H      -0.483447     -1.083040     -0.181497
  H      -7.195832     -5.572845      6.088488
  H      -8.677923     -4.732820      5.557835
  H      -8.097942     -6.153730      4.666673
  H      -6.728923     -3.425646      4.912113
  H      -7.005911     -3.368855      2.395450
  H      -8.186341     -4.687661      2.558651
  H     -10.423112     -4.250380      3.483680
  H     -12.116613     -2.611345      4.233421
  H     -11.314371      1.041919      4.842641
  H     -12.583736      0.132083      4.016062
  H     -14.381483     -0.623554      5.311026
  H     -15.370939     -1.269710      7.496663
  H     -13.945921     -1.337035      9.540891
  H     -11.527259     -0.754753      9.376959
  H     -10.543426     -0.125840      7.187169
  H      -9.123501      0.477152      4.250419
  H      -7.425021     -1.166044      3.508217
  H      -4.514995     -6.589202      7.369611
  H      -2.922027     -7.337890      7.623303
  H      -3.576643     -6.234067      8.848712
  H      -3.497701     -4.340916      7.268992
  H      -1.172877     -3.878934      7.211643
  H      -1.644100     -4.645401      8.730959
  H      -0.990722     -7.132499      9.085218
  H       0.832601     -8.767613      8.777094
  H       3.467279     -8.427775      6.078639
  H       2.460359     -9.695936      6.787987
  H       3.268991    -10.804153      8.677592
  H       4.769625    -10.925007     10.654178
  H       6.180548     -8.964496     11.271242
  H       6.069675     -6.885894      9.899589
  H       4.552055     -6.765436      7.940768
  H       2.464931     -6.350605      5.616103
  H       0.634593     -4.724799      5.905770
  N      -4.649891     -2.497186      5.478177
  H      -5.256364     -2.843785      6.226653
  H      -5.217076     -1.837108      4.937842
  H      -3.890237     -1.944987      5.927555
  N      -2.133656     -2.948188      4.922375
  N      -1.845697     -2.084904      5.621090
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.153218966454
  N      -3.234925     -3.328860      2.448756
  C      -2.750949     -4.211812      1.391157
  C      -2.319998     -5.539647      1.995273
  N      -3.330424     -5.965069      2.991188
  C      -4.603358     -6.370034      2.332514
  C      -5.750826     -6.191153      3.307430
  N      -5.627722     -4.885060      3.955824
  Mo     -3.769483     -4.166134      4.209348
  N      -2.945752     -5.395982      5.612282
  C      -2.104756     -6.446026      5.056470
  C      -2.841876     -7.056145      3.878320
  H      -1.874639     -7.235148      5.792012
  H      -1.121262     -6.061619      4.720737
  H      -3.725827     -7.584186      4.260886
  H      -2.230279     -7.771563      3.300254
  H      -6.694566     -6.279578      2.739418
  H      -5.762253     -7.018632      4.047381
  H      -4.763894     -5.713754      1.468886
  H      -4.519004     -7.411134      1.971205
  H      -1.884510     -3.790221      0.857593
  H      -3.524049     -4.381907      0.610742
  H      -1.370864     -5.402987      2.530320
  H      -2.183658     -6.316346      1.217904
  C      -3.726573     -1.563585      0.771342
  C      -3.137142     -1.901796      2.150625
  C      -1.706257     -1.252669      2.314653
  C      -0.528451     -2.033291      1.799244
  C       0.102079     -2.975456      2.625190
  C       1.158239     -3.754135      2.157201
  C       1.639779     -3.605655      0.850592
  C       2.811395     -4.423156      0.348761
  C       4.073286     -3.596721      0.199883
  C       4.643802     -3.366545     -1.057820
  C       5.796150     -2.585981     -1.191151
  C       6.395750     -2.024905     -0.062544
  C       5.834852     -2.248752      1.199085
  C       4.683520     -3.025501      1.326799
  C       1.036019     -2.639817      0.030513
  C      -0.029254     -1.867945      0.496593
  C      -7.760355     -5.230673      5.220775
  C      -6.914757     -4.312712      4.326595
  C      -7.718566     -3.824417      3.079667
  C      -8.787720     -2.833217      3.445637
  C     -10.122587     -3.216901      3.648114
  C     -11.083110     -2.295764      4.063166
  C     -10.746738     -0.952632      4.285503
  C     -11.793775      0.036929      4.752700
  C     -12.399654     -0.340496      6.088323
  C     -13.753197     -0.680393      6.201597
  C     -14.300179     -1.046611      7.435235
  C     -13.496559     -1.075866      8.576124
  C     -12.143172     -0.737520      8.474985
  C     -11.601465     -0.375785      7.241796
  C      -9.419061     -0.562788      4.073591
  C      -8.457055     -1.487400      3.661642
  C      -3.559516     -6.415935      7.781802
  C      -2.920930     -5.217165      7.056818
  C      -1.536452     -4.817159      7.683416
  C      -0.389942     -5.781508      7.523184
  C      -0.278892     -6.941790      8.308607
  C       0.760542     -7.850135      8.114788
  C       1.738530     -7.629868      7.134338
  C       2.858210     -8.627493      6.925175
  C       3.790671     -8.737592      8.113718
  C       3.870163     -9.919611      8.860246
  C       4.727675    -10.016921      9.960137
  C       5.522785     -8.929111     10.324696
  C       5.451190     -7.744069      9.586196
  C       4.588551     -7.648962      8.495663
  C       1.655648     -6.456075      6.376675
  C       0.613221     -5.548142      6.569923
  H      -4.723673     -2.015710      0.661288
  H      -3.088075     -1.938841     -0.041976
  H      -3.820523     -0.475018      0.645880
  H      -3.756156     -1.383301      2.903406
  H      -1.738543     -0.263293      1.831687
  H      -1.552156     -1.074262      3.385287
  H      -0.271633     -3.112868      3.638995
  H       1.615981     -4.493824      2.823209
  H       2.563982     -4.877620     -0.623249
  H       2.994300     -5.251808      1.051244
  H       4.178532     -3.805571     -1.944033
  H       6.225485     -2.416806     -2.180711
  H       7.295551     -1.415373     -0.163382
  H       6.297270     -1.813872      2.087454
  H       4.242721     -3.185547      2.313872
  H       1.413929     -2.487566     -0.983853
  H      -0.487102     -1.125997     -0.162844
  H      -7.182352     -5.537493      6.105181
  H      -8.667131     -4.709646      5.559771
  H      -8.077117     -6.138344      4.686225
  H      -6.720790     -3.401832      4.906784
  H      -6.992262     -3.357698      2.396100
  H      -8.163329     -4.684469      2.554641
  H     -10.410961     -4.257682      3.479923
  H     -12.112719     -2.624350      4.225937
  H     -11.334140      1.035519      4.823443
  H     -12.597715      0.112999      4.003159
  H     -14.386217     -0.657088      5.310942
  H     -15.357721     -1.309348      7.503338
  H     -13.920870     -1.360824      9.540497
  H     -11.507854     -0.756440      9.362769
  H     -10.540932     -0.122629      7.166072
  H      -9.135499      0.481341      4.230161
  H      -7.427558     -1.156835      3.493458
  H      -4.566746     -6.595085      7.379360
  H      -2.970470     -7.333503      7.643029
  H      -3.639206     -6.230680      8.864490
  H      -3.564914     -4.345054      7.265798
  H      -1.245043     -3.853142      7.250544
  H      -1.719542     -4.643414      8.756970
  H      -1.019588     -7.135904      9.087097
  H       0.820819     -8.744660      8.740326
  H       3.432910     -8.337988      6.031015
  H       2.432008     -9.621923      6.717331
  H       3.254690    -10.775731      8.572463
  H       4.776640    -10.946773     10.530291
  H       6.196561     -9.002569     11.180197
  H       6.071623     -6.889952      9.863571
  H       4.529034     -6.717013      7.928078
  H       2.415503     -6.252460      5.617096
  H       0.561696     -4.651081      5.945382
  N      -4.641884     -2.503048      5.472630
  H      -5.256297     -2.852132      6.212989
  H      -5.201633     -1.842247      4.925957
  H      -3.876444     -1.960883      5.925325
  N      -2.114523     -2.948676      4.963813
  N      -1.820206     -2.087749      5.660371
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.154049120764
  N      -3.218346     -3.325462      2.471343
  C      -2.739899     -4.200206      1.403746
  C      -2.305321     -5.532822      1.995994
  N      -3.310125     -5.966729      2.994827
  C      -4.586655     -6.369021      2.340654
  C      -5.730324     -6.193741      3.321239
  N      -5.607266     -4.887423      3.970435
  Mo     -3.746305     -4.177325      4.225612
  N      -2.933379     -5.418523      5.623724
  C      -2.083981     -6.458787      5.060914
  C      -2.814102     -7.062018      3.873680
  H      -1.853746     -7.254578      5.789202
  H      -1.101144     -6.065279      4.733702
  H      -3.694532     -7.600230      4.250309
  H      -2.195874     -7.767365      3.290409
  H      -6.676229     -6.285370      2.757307
  H      -5.735019     -7.021547      4.060934
  H      -4.750795     -5.708419      1.480885
  H      -4.505470     -7.408559      1.974127
  H      -1.877038     -3.773902      0.868044
  H      -3.518368     -4.365258      0.627616
  H      -1.353341     -5.399215      2.527349
  H      -2.172157     -6.303416      1.212211
  C      -3.738708     -1.554814      0.806562
  C      -3.136832     -1.895615      2.179567
  C      -1.709858     -1.237156      2.335573
  C      -0.536290     -2.005638      1.794197
  C       0.109272     -2.957070      2.597404
  C       1.157256     -3.729140      2.100491
  C       1.615737     -3.563816      0.787452
  C       2.778070     -4.375459      0.255348
  C       4.038022     -3.548113      0.094770
  C       4.588311     -3.305631     -1.169661
  C       5.739102     -2.524540     -1.313811
  C       6.357362     -1.975198     -0.189440
  C       5.816738     -2.211403      1.078856
  C       4.666923     -2.988653      1.217393
  C       0.997392     -2.587974     -0.009555
  C      -0.060203     -1.823406      0.485045
  C      -7.744610     -5.223546      5.229043
  C      -6.892723     -4.309606      4.336705
  C      -7.689732     -3.819632      3.086106
  C      -8.760530     -2.827895      3.445795
  C     -10.097445     -3.210436      3.637058
  C     -11.060643     -2.288506      4.044198
  C     -10.724918     -0.945692      4.269772
  C     -11.775249      0.044849      4.727701
  C     -12.391417     -0.330666      6.059237
  C     -13.746006     -0.669621      6.162670
  C     -14.302577     -1.034086      7.392628
  C     -13.507614     -1.062539      8.539647
  C     -12.153205     -0.725110      8.448331
  C     -11.601961     -0.365110      7.218812
  C      -9.394995     -0.557083      4.069706
  C      -8.430345     -1.482472      3.665446
  C      -3.573309     -6.474835      7.768680
  C      -2.929732     -5.262184      7.071586
  C      -1.557782     -4.864080      7.724371
  C      -0.406366     -5.823849      7.574059
  C      -0.301818     -6.988552      8.353709
  C       0.743523     -7.891992      8.168050
  C       1.732565     -7.662960      7.200730
  C       2.857664     -8.656034      6.998534
  C       3.782361     -8.765324      8.193303
  C       3.860892     -9.947899      8.939098
  C       4.714112    -10.044436     10.042521
  C       5.506259     -8.955633     10.410727
  C       5.435425     -7.770080      9.672994
  C       4.576153     -7.675342      8.580075
  C       1.655168     -6.484956      6.448844
  C       0.607869     -5.581207      6.635106
  H      -4.734529     -2.011154      0.702021
  H      -3.104782     -1.923843     -0.013161
  H      -3.838712     -0.466099      0.686703
  H      -3.754851     -1.386864      2.939764
  H      -1.754709     -0.242879      1.863602
  H      -1.543014     -1.071080      3.406267
  H      -0.245740     -3.107478      3.616015
  H       1.626938     -4.478065      2.747282
  H       2.513478     -4.817181     -0.718009
  H       2.971798     -5.212609      0.944708
  H       4.108497     -3.735488     -2.052658
  H       6.152571     -2.345740     -2.308468
  H       7.255937     -1.365237     -0.298707
  H       6.293836     -1.785767      1.963986
  H       4.242029     -3.158366      2.209852
  H       1.356781     -2.422900     -1.028686
  H      -0.531451     -1.074462     -0.156866
  H      -7.170726     -5.531139      6.115912
  H      -8.651129     -4.699358      5.563943
  H      -8.061552     -6.130945      4.694040
  H      -6.696467     -3.398560      4.916643
  H      -6.958834     -3.352806      2.407409
  H      -8.131725     -4.679314      2.558093
  H     -10.385483     -4.250841      3.465699
  H     -12.092065     -2.616048      4.197666
  H     -11.315774      1.043355      4.800761
  H     -12.573523      0.119589      3.971986
  H     -14.372372     -0.646978      5.267251
  H     -15.360811     -1.296090      7.453028
  H     -13.939429     -1.346148      9.501127
  H     -11.524580     -0.743453      9.340928
  H     -10.540695     -0.112637      7.150841
  H      -9.111833      0.486805      4.228891
  H      -7.399113     -1.152849      3.505899
  H      -4.575213     -6.649200      7.351022
  H      -2.980027     -7.388349      7.620501
  H      -3.666290     -6.308647      8.853443
  H      -3.581649     -4.396697      7.284070
  H      -1.262053     -3.894819      7.305761
  H      -1.759935     -4.702087      8.796438
  H      -1.051887     -7.190099      9.121403
  H       0.799070     -8.790086      8.788968
  H       3.438535     -8.361750      6.109935
  H       2.436554     -9.651405      6.784887
  H       3.248631    -10.805135      8.647665
  H       4.762575    -10.974707     10.612102
  H       6.177283     -9.028878     11.268460
  H       6.053958     -6.915507      9.953083
  H       4.517695     -6.743112      8.012775
  H       2.423847     -6.274391      5.700124
  H       0.561133     -4.679361      6.017238
  N      -4.603248     -2.514158      5.497081
  H      -5.212205     -2.862836      6.242284
  H      -5.166109     -1.850653      4.956807
  H      -3.834962     -1.973246      5.945494
  N      -2.078156     -2.981874      4.972962
  N      -1.761877     -2.125495      5.664542
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.154899297629
  N      -3.202926     -3.337447      2.495918
  C      -2.731803     -4.206408      1.419750
  C      -2.294744     -5.542920      2.002493
  N      -3.293853     -5.982677      3.005330
  C      -4.574877     -6.382069      2.357255
  C      -5.713980     -6.206843      3.343832
  N      -5.589155     -4.898978      3.990611
  Mo     -3.724423     -4.199860      4.245522
  N      -2.925186     -5.452296      5.640504
  C      -2.067849     -6.483760      5.072638
  C      -2.791142     -7.081335      3.877236
  H      -1.837740     -7.285056      5.794932
  H      -1.085555     -6.082042      4.753494
  H      -3.668321     -7.628743      4.248233
  H      -2.166714     -7.777608      3.289791
  H      -6.662475     -6.301911      2.784843
  H      -5.712448     -7.033187      4.085194
  H      -4.742261     -5.718866      1.500022
  H      -4.498203     -7.420887      1.987729
  H      -1.872739     -3.777451      0.880101
  H      -3.516475     -4.367324      0.649049
  H      -1.339808     -5.412241      2.529572
  H      -2.165836     -6.309029      1.213775
  C      -3.756853     -1.567364      0.840447
  C      -3.141118     -1.905629      2.207650
  C      -1.720833     -1.232063      2.355795
  C      -0.547212     -1.981528      1.789735
  C       0.120269     -2.934597      2.572641
  C       1.165203     -3.693527      2.049403
  C       1.598791     -3.512222      0.729781
  C       2.756959     -4.310674      0.169161
  C       4.008366     -3.473425     -0.006585
  C       4.535514     -3.218653     -1.278465
  C       5.678546     -2.428847     -1.436727
  C       6.312109     -1.882893     -0.319203
  C       5.794621     -2.131340      0.956447
  C       4.652479     -2.917278      1.109087
  C       0.958968     -2.533470     -0.046500
  C      -0.095704     -1.782492      0.474299
  C      -7.731903     -5.218097      5.243573
  C      -6.872057     -4.312449      4.350462
  C      -7.661178     -3.823140      3.094684
  C      -8.731033     -2.826967      3.444718
  C     -10.070682     -3.204405      3.627111
  C     -11.033984     -2.277781      4.023272
  C     -10.695578     -0.935183      4.246389
  C     -11.746387      0.060717      4.691616
  C     -12.372500     -0.305427      6.021179
  C     -13.728790     -0.639664      6.117483
  C     -14.294706     -0.995436      7.345791
  C     -13.507489     -1.019812      8.498270
  C     -12.151400     -0.687019      8.414074
  C     -11.590872     -0.335684      7.186217
  C      -9.362731     -0.551797      4.055770
  C      -8.397992     -1.481882      3.662442
  C      -3.589076     -6.540716      7.762649
  C      -2.942090     -5.315885      7.090439
  C      -1.582178     -4.918428      7.766054
  C      -0.426231     -5.873559      7.623379
  C      -0.325907     -7.041788      8.398161
  C       0.724846     -7.940368      8.219064
  C       1.722416     -7.703399      7.262446
  C       2.853163     -8.691370      7.066584
  C       3.772086     -8.797514      8.266142
  C       3.851407     -9.979479      9.012832
  C       4.701275    -10.072896     10.119211
  C       5.489475     -8.981764     10.489092
  C       5.417639     -7.796772      9.750539
  C       4.561175     -7.704938      8.655385
  C       1.648099     -6.522304      6.514935
  C       0.596160     -5.622814      6.695491
  H      -4.749806     -2.031500      0.742716
  H      -3.126598     -1.929897      0.015017
  H      -3.866551     -0.479196      0.723754
  H      -3.759700     -1.407007      2.974043
  H      -1.782946     -0.233473      1.894809
  H      -1.542330     -1.076758      3.426289
  H      -0.214465     -3.097069      3.596210
  H       1.652204     -4.445550      2.679346
  H       2.477670     -4.744651     -0.803567
  H       2.968362     -5.152725      0.847227
  H       4.043744     -3.645848     -2.156190
  H       6.073943     -2.240586     -2.436996
  H       7.204631     -1.266109     -0.439456
  H       6.283808     -1.708445      1.836307
  H       4.245578     -3.096538      2.107411
  H       1.298441     -2.355913     -1.070382
  H      -0.585223     -1.031801     -0.151733
  H      -7.162865     -5.524590      6.133961
  H      -8.637378     -4.688302      5.572530
  H      -8.050428     -6.126385      4.710948
  H      -6.671929     -3.399859      4.927424
  H      -6.924673     -3.360420      2.419115
  H      -8.102550     -4.683183      2.566705
  H     -10.360926     -4.244433      3.457007
  H     -12.067785     -2.601223      4.169479
  H     -11.284692      1.058387      4.762099
  H     -12.539461      0.132697      3.930184
  H     -14.349180     -0.620195      5.217807
  H     -15.354153     -1.253845      7.400594
  H     -13.946607     -1.296641      9.458441
  H     -11.528761     -0.702239      9.310943
  H     -10.528389     -0.086792      7.123910
  H      -9.077379      0.491794      4.213178
  H      -7.364421     -1.156302      3.509644
  H      -4.585786     -6.711610      7.331282
  H      -2.991115     -7.450043      7.606913
  H      -3.694420     -6.391255      8.848739
  H      -3.601878     -4.456813      7.305117
  H      -1.283729     -3.944252      7.360250
  H      -1.800830     -4.767219      8.836546
  H      -1.083120     -7.249921      9.157156
  H       0.777612     -8.841148      8.836370
  H       3.438326     -8.393239      6.182089
  H       2.437565     -9.688282      6.849383
  H       3.242776    -10.838720      8.719618
  H       4.750490    -11.002696     10.689534
  H       6.158267     -9.052867     11.348779
  H       6.033329     -6.940589     10.031916
  H       4.502187     -6.773208      8.087267
  H       2.423484     -6.305642      5.774950
  H       0.552231     -4.717178      6.082979
  N      -4.563218     -2.533064      5.522657
  H      -5.167294     -2.879191      6.273135
  H      -5.127952     -1.866691      4.987817
  H      -3.790959     -1.994296      5.965834
  N      -2.041305     -3.028680      4.983920
  N      -1.702883     -2.176289      5.669232
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.155725191282
  N      -3.186844     -3.349471      2.521646
  C      -2.721721     -4.211747      1.436976
  C      -2.283570     -5.552823      2.009553
  N      -3.278347     -5.998880      3.014694
  C      -4.563336     -6.394071      2.371067
  C      -5.698643     -6.219418      3.362820
  N      -5.571861     -4.911007      4.008988
  Mo     -3.703455     -4.223630      4.265290
  N      -2.918753     -5.488491      5.656273
  C      -2.054305     -6.511618      5.083325
  C      -2.770635     -7.101963      3.879080
  H      -1.825109     -7.318913      5.799195
  H      -1.072243     -6.102527      4.772776
  H      -3.645256     -7.657988      4.243307
  H      -2.140313     -7.789240      3.287456
  H      -6.649283     -6.316520      2.807851
  H      -5.692109     -7.045256      4.104729
  H      -4.732898     -5.727359      1.516906
  H      -4.491248     -7.431816      1.997627
  H      -1.865431     -3.779976      0.895140
  H      -3.511375     -4.367540      0.670347
  H      -1.326296     -5.425965      2.533624
  H      -2.158326     -6.313768      1.215404
  C      -3.771582     -1.577474      0.877930
  C      -3.143086     -1.915627      2.239085
  C      -1.729003     -1.228974      2.381229
  C      -0.557040     -1.959539      1.789064
  C       0.131088     -2.915736      2.549669
  C       1.171321     -3.661744      1.998924
  C       1.579579     -3.463142      0.673511
  C       2.731956     -4.248426      0.083030
  C       3.975071     -3.401990     -0.107215
  C       4.478379     -3.133674     -1.385960
  C       5.613941     -2.335871     -1.557650
  C       6.263805     -1.795302     -0.446864
  C       5.770145     -2.057237      0.835555
  C       4.635377     -2.851135      1.001624
  C       0.919568     -2.480012     -0.080019
  C      -0.130564     -1.742445      0.468142
  C      -7.720794     -5.213834      5.254394
  C      -6.852089     -4.315728      4.362303
  C      -7.632438     -3.825319      3.101539
  C      -8.700888     -2.824557      3.442542
  C     -10.043334     -3.196535      3.615548
  C     -11.006304     -2.265217      4.001395
  C     -10.664695     -0.923195      4.223257
  C     -11.715517      0.078048      4.656462
  C     -12.351847     -0.279631      5.983522
  C     -13.709915     -0.608685      6.072200
  C     -14.285426     -0.956555      7.298358
  C     -13.506130     -0.978138      8.456284
  C     -12.148291     -0.650470      8.379698
  C     -11.578225     -0.307003      7.153995
  C      -9.328860     -0.545378      4.042603
  C      -8.364472     -1.480160      3.659538
  C      -3.605041     -6.608733      7.755277
  C      -2.956024     -5.371732      7.107764
  C      -1.608958     -4.973900      7.806727
  C      -0.447200     -5.922778      7.671870
  C      -0.349800     -7.094625      8.441378
  C       0.707334     -7.987075      8.268850
  C       1.713241     -7.740669      7.323417
  C       2.850543     -8.722333      7.133694
  C       3.763893     -8.824421      8.337898
  C       3.845067    -10.005648      9.085540
  C       4.691877    -10.095237     10.194657
  C       5.475411     -9.001197     10.565903
  C       5.401525     -7.816901      9.826460
  C       4.547496     -7.728645      8.729342
  C       1.640847     -6.556237      6.580874
  C       0.583275     -5.662303      6.755767
  H      -4.761865     -2.048482      0.785802
  H      -3.144934     -1.932789      0.046664
  H      -3.890044     -0.489697      0.766021
  H      -3.761854     -1.427518      3.012052
  H      -1.806932     -0.225195      1.933931
  H      -1.538624     -1.087078      3.451603
  H      -0.182850     -3.090772      3.577699
  H       1.674735     -4.417816      2.610593
  H       2.437061     -4.673315     -0.889094
  H       2.960593     -5.096251      0.748160
  H       3.973860     -3.556638     -2.258500
  H       5.990720     -2.137155     -2.563083
  H       7.150512     -1.172268     -0.577570
  H       6.272195     -1.638631      1.710220
  H       4.247029     -3.040927      2.005383
  H       1.238923     -2.288944     -1.107950
  H      -0.637153     -0.988712     -0.140428
  H      -7.157303     -5.520549      6.148228
  H      -8.625158     -4.678518      5.577500
  H      -8.040959     -6.122180      4.722793
  H      -6.648007     -3.402480      4.937565
  H      -6.889834     -3.366459      2.429911
  H      -8.073475     -4.684916      2.572541
  H     -10.336170     -4.235908      3.445784
  H     -12.042536     -2.584298      4.139930
  H     -11.251212      1.074615      4.725328
  H     -12.503206      0.148241      3.889311
  H     -14.324183     -0.591374      5.168270
  H     -15.346139     -1.210985      7.347191
  H     -13.952746     -1.248810      9.414761
  H     -11.531781     -0.663572      9.280839
  H     -10.514475     -0.062073      7.097709
  H      -9.040906      0.497635      4.199209
  H      -7.328493     -1.158899      3.513936
  H      -4.595925     -6.777491      7.309832
  H      -3.001141     -7.513118      7.593288
  H      -3.723593     -6.475340      8.842106
  H      -3.624398     -4.519631      7.324073
  H      -1.309090     -3.994370      7.414406
  H      -1.844477     -4.834240      8.875279
  H      -1.114020     -7.310513      9.191218
  H       0.758172     -8.890771      8.882070
  H       3.439483     -8.419802      6.253212
  H       2.441481     -9.721177      6.913065
  H       3.240711    -10.867375      8.790747
  H       4.742694    -11.024482     10.765757
  H       6.142252     -9.069611     11.427340
  H       6.013851     -6.958674     10.108852
  H       4.487160     -6.797527      8.160338
  H       2.422647     -6.332361      5.849872
  H       0.541101     -4.752874      6.148902
  N      -4.524476     -2.554517      5.549146
  H      -5.124835     -2.898680      6.303612
  H      -5.089818     -1.884127      5.019937
  H      -3.748253     -2.019283      5.988659
  N      -2.005970     -3.077833      4.996863
  N      -1.644664     -2.230832      5.676424
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.156526244485
  N      -3.169458     -3.361435      2.544888
  C      -2.709664     -4.217726      1.452766
  C      -2.271248     -5.563072      2.016176
  N      -3.262445     -6.014708      3.023066
  C      -4.551050     -6.405579      2.383231
  C      -5.682970     -6.230995      3.379532
  N      -5.554131     -4.922049      4.024981
  Mo     -3.682186     -4.246375      4.282951
  N      -2.912436     -5.523086      5.670630
  C      -2.041372     -6.538608      5.093541
  C      -2.750647     -7.121954      3.880668
  H      -1.813451     -7.351524      5.803450
  H      -1.059370     -6.122875      4.791537
  H      -3.623073     -7.685978      4.237875
  H      -2.114570     -7.800772      3.285538
  H      -6.635555     -6.329895      2.828240
  H      -5.671995     -7.056191      4.122106
  H      -4.722145     -5.735579      1.531865
  H      -4.483482     -7.442349      2.006259
  H      -1.855504     -3.783759      0.909295
  H      -3.503601     -4.368603      0.689596
  H      -1.311959     -5.440183      2.537794
  H      -2.149449     -6.319235      1.217061
  C      -3.781411     -1.587949      0.911756
  C      -3.142161     -1.925957      2.267682
  C      -1.734187     -1.227135      2.405546
  C      -0.564333     -1.938370      1.787404
  C       0.144636     -2.896967      2.525346
  C       1.179661     -3.629564      1.947206
  C       1.561922     -3.413895      0.616547
  C       2.708071     -4.185194     -0.003772
  C       3.941907     -3.328719     -0.209088
  C       4.420293     -3.046776     -1.494461
  C       5.547488     -2.240215     -1.680089
  C       6.213834     -1.704344     -0.576793
  C       5.745075     -1.979835      0.712148
  C       4.618568     -2.782446      0.892159
  C       0.881720     -2.427051     -0.113803
  C      -0.163349     -1.703363      0.461574
  C      -7.708480     -5.209153      5.263607
  C      -6.831581     -4.318288      4.372360
  C      -7.603990     -3.826773      3.107216
  C      -8.671205     -2.822030      3.440165
  C     -10.015979     -3.189385      3.604981
  C     -10.978681     -2.254089      3.981768
  C     -10.634423     -0.912527      4.202440
  C     -11.685257      0.093249      4.625126
  C     -12.330068     -0.256741      5.950182
  C     -13.689577     -0.581413      6.032609
  C     -14.273089     -0.922076      7.257051
  C     -13.500432     -0.940769      8.419486
  C     -12.141170     -0.617433      8.349138
  C     -11.563154     -0.281143      7.125157
  C      -9.296111     -0.539412      4.030444
  C      -8.331996     -1.478185      3.656416
  C      -3.621176     -6.672998      7.746650
  C      -2.970131     -5.424917      7.122944
  C      -1.635958     -5.027120      7.844613
  C      -0.469421     -5.971083      7.718916
  C      -0.375979     -7.145380      8.485028
  C       0.686447     -8.033124      8.320512
  C       1.700761     -7.779875      7.385944
  C       2.843617     -8.756614      7.204166
  C       3.751224     -8.853243      8.413197
  C       3.832896    -10.032360      9.164087
  C       4.676232    -10.116835     10.276319
  C       5.456002     -9.019936     10.647087
  C       5.381433     -7.837683      9.904457
  C       4.530343     -7.754312      8.804871
  C       1.631337     -6.593327      6.646379
  C       0.569069     -5.703611      6.814009
  H      -4.769042     -2.065340      0.823999
  H      -3.157554     -1.936501      0.075573
  H      -3.907929     -0.500603      0.804304
  H      -3.761522     -1.447596      3.046252
  H      -1.827210     -0.217975      1.973266
  H      -1.532330     -1.099694      3.475675
  H      -0.147699     -3.084125      3.557565
  H       1.699636     -4.388923      2.540410
  H       2.397385     -4.601638     -0.974628
  H       2.954705     -5.038246      0.648114
  H       3.902855     -3.466025     -2.361226
  H       5.904807     -2.030990     -2.690496
  H       7.094030     -1.074468     -0.718349
  H       6.260137     -1.564978      1.581032
  H       4.249621     -2.982839      1.901170
  H       1.180607     -2.222581     -1.145322
  H      -0.686868     -0.947071     -0.129244
  H      -7.150051     -5.516105      6.160526
  H      -8.611645     -4.668616      5.581420
  H      -8.030389     -6.117518      4.733033
  H      -6.623370     -3.404540      4.946049
  H      -6.855956     -3.371365      2.439203
  H      -8.044688     -4.685978      2.577281
  H     -10.310940     -4.228239      3.435630
  H     -12.016924     -2.569500      4.113645
  H     -11.218842      1.088952      4.692181
  H     -12.468439      0.161450      3.853211
  H     -14.298706     -0.566331      5.125153
  H     -15.334828     -1.173147      7.300990
  H     -13.953296     -1.205828      9.376610
  H     -11.529799     -0.628334      9.253816
  H     -10.498380     -0.039558      7.073804
  H      -9.006005      0.503134      4.186289
  H      -7.294016     -1.160567      3.517100
  H      -4.605993     -6.839797      7.287188
  H      -3.011379     -7.572598      7.579759
  H      -3.753141     -6.554554      8.833671
  H      -3.646719     -4.579397      7.339947
  H      -1.334066     -4.043146      7.464478
  H      -1.888041     -4.897395      8.910699
  H      -1.147202     -7.366926      9.226082
  H       0.734528     -8.938737      8.931145
  H       3.436515     -8.451930      6.327092
  H       2.440200     -9.757414      6.982088
  H       3.232022    -10.896520      8.869256
  H       4.727568    -11.044476     10.849993
  H       6.120522     -9.084641     11.510618
  H       5.991070     -6.977432     10.186436
  H       4.469679     -6.824831      8.233206
  H       2.419569     -6.364316      5.923952
  H       0.529367     -4.791612      6.210952
  N      -4.485806     -2.574562      5.572889
  H      -5.082964     -2.916521      6.331011
  H      -5.051211     -1.900067      5.048910
  H      -3.705671     -2.043125      6.009050
  N      -1.970971     -3.125608      5.007421
  N      -1.587177     -2.284269      5.680885
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.157287160156
  N      -3.151044     -3.370095      2.563515
  C      -2.696229     -4.221063      1.464767
  C      -2.257889     -5.570353      2.019734
  N      -3.245803     -6.027140      3.028132
  C      -4.537707     -6.413869      2.391729
  C      -5.666357     -6.239385      3.392345
  N      -5.535552     -4.929941      4.036999
  Mo     -3.660368     -4.265266      4.296569
  N      -2.905193     -5.553273      5.681310
  C      -2.028081     -6.561757      5.100558
  C      -2.730350     -7.138285      3.879401
  H      -1.801511     -7.380034      5.804740
  H      -1.046118     -6.139924      4.806775
  H      -3.600692     -7.710028      4.229455
  H      -2.088572     -7.808889      3.281160
  H      -6.620852     -6.340179      2.844732
  H      -5.650889     -7.063848      4.135653
  H      -4.710114     -5.740698      1.543050
  H      -4.474395     -7.449674      2.011400
  H      -1.843765     -3.785425      0.919941
  H      -3.493993     -4.367233      0.704688
  H      -1.296730     -5.451526      2.539127
  H      -2.139478     -6.322004      1.215964
  C      -3.785356     -1.594494      0.940102
  C      -3.137500     -1.933298      2.291498
  C      -1.734696     -1.224785      2.426755
  C      -0.568307     -1.917880      1.782839
  C       0.159798     -2.879813      2.497356
  C       1.188349     -3.599532      1.891846
  C       1.544965     -3.366562      0.556894
  C       2.683815     -4.124151     -0.093000
  C       3.908700     -3.258321     -0.312308
  C       4.362377     -2.962150     -1.603434
  C       5.481497     -2.147406     -1.801942
  C       6.164416     -1.617433     -0.705940
  C       5.720343     -1.907079      0.588652
  C       4.601804     -2.717816      0.781554
  C       0.846288     -2.375310     -0.149528
  C      -0.192443     -1.664933      0.452945
  C      -7.693743     -5.203072      5.270848
  C      -6.810222     -4.318602      4.379876
  C      -7.576485     -3.826115      3.111484
  C      -8.643254     -2.818908      3.438194
  C      -9.989596     -3.183526      3.596305
  C     -10.952673     -2.245855      3.966114
  C     -10.607203     -0.904519      4.186317
  C     -11.658656      0.103959      4.601035
  C     -12.309564     -0.240530      5.924586
  C     -13.669940     -0.562670      6.002331
  C     -14.259243     -0.898206      7.225445
  C     -13.491557     -0.914268      8.391213
  C     -12.131433     -0.593431      8.325541
  C     -11.547666     -0.262245      7.102892
  C      -9.267216     -0.534188      4.021385
  C      -8.302726     -1.475349      3.654264
  C      -3.635786     -6.730983      7.734618
  C      -2.982929     -5.472777      7.133789
  C      -1.661617     -5.075248      7.877453
  C      -0.491494     -6.016050      7.763559
  C      -0.404474     -7.191713      8.528185
  C       0.661882     -8.076696      8.374214
  C       1.685931     -7.819530      7.451444
  C       2.832838     -8.793441      7.280220
  C       3.733546     -8.883988      8.494897
  C       3.812918    -10.059760      9.251222
  C       4.651748    -10.138692     10.367317
  C       5.429536     -9.039751     10.736198
  C       5.357092     -7.860765      9.988197
  C       4.509951     -7.782670      8.885359
  C       1.622213     -6.631736      6.713284
  C       0.556453     -5.744408      6.870979
  H      -4.770853     -2.076799      0.855460
  H      -3.163902     -1.937045      0.099718
  H      -3.918228     -0.507453      0.837113
  H      -3.757441     -1.463499      3.074835
  H      -1.840804     -0.209991      2.010739
  H      -1.521620     -1.113062      3.496489
  H      -0.111118     -3.079407      3.533091
  H       1.723657     -4.362655      2.465934
  H       2.357326     -4.531626     -1.062477
  H       2.947491     -4.982677      0.544891
  H       3.831910     -3.376709     -2.464572
  H       5.819505     -1.927172     -2.816651
  H       7.038331     -0.981164     -0.857517
  H       6.248479     -1.496899      1.451899
  H       4.252129     -2.929310      1.795158
  H       1.125149     -2.157223     -1.183875
  H      -0.731432     -0.905417     -0.119520
  H      -7.139208     -5.510221      6.170097
  H      -8.595678     -4.658076      5.584591
  H      -8.017425     -6.111456      4.741330
  H      -6.597746     -3.404514      4.952152
  H      -6.824339     -3.372977      2.446539
  H      -8.016460     -4.685138      2.580633
  H     -10.285523     -4.222121      3.426988
  H     -11.992264     -2.559098      4.092555
  H     -11.191316      1.099324      4.666615
  H     -12.438527      0.169948      3.825601
  H     -14.275216     -0.549636      5.092259
  H     -15.321587     -1.147350      7.265712
  H     -13.948937     -1.175344      9.347291
  H     -11.523907     -0.602331      9.232836
  H     -10.482279     -0.022597      7.055225
  H      -8.976102      0.508120      4.177005
  H      -7.263398     -1.159881      3.520133
  H      -4.614381     -6.896000      7.261396
  H      -3.020159     -7.625938      7.563911
  H      -3.781125     -6.626508      8.821365
  H      -3.667416     -4.633521      7.350772
  H      -1.356651     -4.088054      7.507495
  H      -1.930281     -4.952958      8.940420
  H      -1.183787     -7.416639      9.259778
  H       0.705066     -8.983449      8.983541
  H       3.430802     -8.489101      6.406478
  H       2.433668     -9.795931      7.058195
  H       3.214144    -10.925752      8.957471
  H       4.701412    -11.063779     10.945256
  H       6.090955     -9.100437     11.602410
  H       5.965456     -6.999138     10.268644
  H       4.451163     -6.855773      8.309302
  H       2.418082     -6.399766      6.000268
  H       0.521495     -4.830617      6.270521
  N      -4.447094     -2.590672      5.592423
  H      -5.041549     -2.930380      6.353811
  H      -5.012080     -1.911894      5.073457
  H      -3.663218     -2.063280      6.025697
  N      -1.936318     -3.169101      5.013797
  N      -1.530317     -2.333730      5.681018
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.158043583016
  N      -3.132441     -3.377547      2.579554
  C      -2.683653     -4.224551      1.474949
  C      -2.245638     -5.577206      2.022487
  N      -3.230011     -6.038217      3.032886
  C      -4.525309     -6.421073      2.400335
  C      -5.650456     -6.245690      3.405253
  N      -5.517481     -4.935120      4.047588
  Mo     -3.638960     -4.281758      4.308728
  N      -2.899991     -5.581285      5.691394
  C      -2.016179     -6.582350      5.107694
  C      -2.710693     -7.152714      3.878277
  H      -1.790723     -7.405742      5.806297
  H      -1.034447     -6.154064      4.822325
  H      -3.578658     -7.732723      4.220667
  H      -2.062535     -7.814717      3.277408
  H      -6.607017     -6.349088      2.861784
  H      -5.630113     -7.068521      4.150257
  H      -4.698897     -5.745326      1.553867
  H      -4.466426     -7.456173      2.017429
  H      -1.832891     -3.788360      0.927923
  H      -3.485638     -4.366319      0.718507
  H      -1.282494     -5.462372      2.539316
  H      -2.131034     -6.324983      1.214636
  C      -3.784691     -1.600726      0.963508
  C      -3.129916     -1.939931      2.311207
  C      -1.731299     -1.224037      2.444690
  C      -0.568775     -1.901347      1.777643
  C       0.176689     -2.865552      2.470979
  C       1.198861     -3.573540      1.841042
  C       1.531509     -3.325892      0.502512
  C       2.663433     -4.070632     -0.173726
  C       3.879243     -3.195615     -0.406630
  C       4.309584     -2.887182     -1.702863
  C       5.420468     -2.064326     -1.913888
  C       6.118426     -1.538355     -0.825456
  C       5.697654     -1.840176      0.474140
  C       4.587246     -2.658968      0.679566
  C       0.815942     -2.331744     -0.182428
  C      -0.216390     -1.633326      0.444248
  C      -7.678313     -5.193398      5.278671
  C      -6.789123     -4.316031      4.386458
  C      -7.550532     -3.823748      3.115239
  C      -8.617545     -2.815040      3.436228
  C      -9.964845     -3.178356      3.589178
  C     -10.928838     -2.239357      3.953050
  C     -10.583336     -0.897884      4.172357
  C     -11.635890      0.112064      4.580654
  C     -12.290561     -0.227638      5.903614
  C     -13.651323     -0.548711      5.978623
  C     -14.244268     -0.879865      7.201186
  C     -13.479853     -0.892581      8.369131
  C     -12.119332     -0.572775      8.306196
  C     -11.531955     -0.245957      7.084109
  C      -9.242333     -0.528875      4.012783
  C      -8.276920     -1.471377      3.651491
  C      -3.653573     -6.789292      7.718953
  C      -3.000042     -5.519951      7.143281
  C      -1.693183     -5.122256      7.910540
  C      -0.517846     -6.057519      7.806779
  C      -0.436134     -7.237154      8.565693
  C       0.635495     -8.117248      8.420159
  C       1.669675     -7.851257      7.511331
  C       2.822004     -8.820103      7.348020
  C       3.715601     -8.907008      8.568203
  C       3.793767    -10.081520      9.326547
  C       4.627932    -10.157273     10.446390
  C       5.402486     -9.056560     10.816736
  C       5.331057     -7.878739     10.066808
  C       4.488044     -7.803624      8.960767
  C       1.610727     -6.659477      6.779166
  C       0.540107     -5.776702      6.929047
  H      -4.768737     -2.086389      0.881662
  H      -3.165636     -1.939073      0.119742
  H      -3.922069     -0.513921      0.863832
  H      -3.750339     -1.476732      3.098138
  H      -1.848267     -0.204209      2.043906
  H      -1.508149     -1.127021      3.513816
  H      -0.074109     -3.076002      3.509661
  H       1.748300     -4.339140      2.397916
  H       2.322569     -4.471104     -1.141176
  H       2.943238     -4.933199      0.451724
  H       3.767242     -3.298495     -2.558145
  H       5.740226     -1.834611     -2.932400
  H       6.985928     -0.895740     -0.986767
  H       6.237647     -1.433170      1.331532
  H       4.255794     -2.880043      1.697239
  H       1.076194     -2.102052     -1.219109
  H      -0.769321     -0.871566     -0.111630
  H      -7.126850     -5.499817      6.180022
  H      -8.578859     -4.643943      5.588664
  H      -8.004050     -6.102342      4.751331
  H      -6.571783     -3.401168      4.956384
  H      -6.795259     -3.372482      2.452596
  H      -7.989392     -4.683224      2.584179
  H     -10.260766     -4.217047      3.420435
  H     -11.969234     -2.551580      4.075384
  H     -11.168656      1.107616      4.644030
  H     -12.413673      0.174954      3.802893
  H     -14.254051     -0.538307      5.066830
  H     -15.306870     -1.128239      7.239292
  H     -13.940058     -1.150264      9.324771
  H     -11.514331     -0.579115      9.215197
  H     -10.466296     -0.007133      7.038601
  H      -8.951157      0.513505      4.167818
  H      -7.236774     -1.156936      3.521395
  H      -4.624958     -6.953025      7.230667
  H      -3.030856     -7.678649      7.544593
  H      -3.813719     -6.700100      8.804961
  H      -3.693769     -4.688122      7.360011
  H      -1.386943     -4.130605      7.553189
  H      -1.979041     -5.010321      8.970215
  H      -1.223900     -7.469362      9.285944
  H       0.674487     -9.027359      9.024747
  H       3.424738     -8.512566      6.478694
  H       2.428641     -9.824176      7.122948
  H       3.198087    -10.949116      9.031248
  H       4.676775    -11.081429     11.025881
  H       6.060691     -9.115055     11.685542
  H       5.937173     -7.015911     10.348351
  H       4.430263     -6.877713      8.383021
  H       2.414537     -6.420697      6.077431
  H       0.509413     -4.858746      6.334924
  N      -4.408033     -2.603140      5.609804
  H      -5.000028     -2.939861      6.374579
  H      -4.972094     -1.919916      5.095585
  H      -3.620192     -2.080116      6.039991
  N      -1.902223     -3.211508      5.018197
  N      -1.473420     -2.382513      5.678716
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.158788701851
  N      -3.113306     -3.383895      2.591825
  C      -2.671037     -4.227829      1.481934
  C      -2.233936     -5.583641      2.022710
  N      -3.215003     -6.048216      3.035141
  C      -4.513677     -6.427183      2.406453
  C      -5.635328     -6.250121      3.415498
  N      -5.500086     -4.937998      4.054430
  Mo     -3.618179     -4.296460      4.317519
  N      -2.897725     -5.607990      5.698839
  C      -2.006508     -6.601412      5.113113
  C      -2.692111     -7.165852      3.875033
  H      -1.782335     -7.429792      5.806237
  H      -1.025033     -6.166510      4.836774
  H      -3.557612     -7.754569      4.208842
  H      -2.036797     -7.818857      3.272148
  H      -6.594003     -6.356592      2.876406
  H      -5.609911     -7.070685      4.162882
  H      -4.688147     -5.749245      1.561850
  H      -4.459398     -7.461753      2.021506
  H      -1.821728     -3.791873      0.932453
  H      -3.477279     -4.365138      0.729239
  H      -1.268858     -5.472833      2.536989
  H      -2.123227     -6.327927      1.211159
  C      -3.780476     -1.605720      0.982358
  C      -3.119475     -1.945701      2.326550
  C      -1.723931     -1.224772      2.458541
  C      -0.565882     -1.888818      1.770801
  C       0.194392     -2.854965      2.445066
  C       1.210655     -3.552286      1.793713
  C       1.521926     -3.291804      0.452481
  C       2.647481     -4.024873     -0.246711
  C       3.854678     -3.141313     -0.491760
  C       4.263917     -2.822095     -1.792200
  C       5.366911     -1.991594     -2.014389
  C       6.078029     -1.468638     -0.933060
  C       5.678319     -1.781161      0.370649
  C       4.575702     -2.607541      0.587245
  C       0.791532     -2.295614     -0.213335
  C      -0.234599     -1.607805      0.434629
  C      -7.662139     -5.181360      5.285003
  C      -6.768427     -4.311286      4.390313
  C      -7.526543     -3.819648      3.117101
  C      -8.594103     -2.810272      3.433844
  C      -9.941824     -3.173369      3.583580
  C     -10.906791     -2.234009      3.943728
  C     -10.561869     -0.892307      4.162464
  C     -11.615465      0.117925      4.567295
  C     -12.270596     -0.218415      5.890908
  C     -13.631300     -0.539581      5.966076
  C     -14.224803     -0.867717      7.189181
  C     -13.460975     -0.877307      8.357516
  C     -12.100482     -0.557378      8.294429
  C     -11.512573     -0.233570      7.071819
  C      -9.220454     -0.523482      4.006031
  C      -8.254052     -1.466368      3.648379
  C      -3.676673     -6.848854      7.696942
  C      -3.023261     -5.567358      7.149263
  C      -1.733358     -5.169137      7.942988
  C      -0.550928     -6.096129      7.848462
  C      -0.472762     -7.281677      8.598308
  C       0.605820     -8.154421      8.459682
  C       1.650040     -7.875155      7.566478
  C       2.809634     -8.836273      7.409237
  C       3.696274     -8.920020      8.634689
  C       3.775407    -10.094464      9.392966
  C       4.604855    -10.167447     10.516507
  C       5.373875     -9.064113     10.890464
  C       5.301269     -7.886245     10.140728
  C       4.462566     -7.813809      9.031375
  C       1.594011     -6.677469      6.843741
  C       0.516883     -5.801700      6.987459
  H      -4.763832     -2.093187      0.903498
  H      -3.164401     -1.941181      0.135371
  H      -3.920629     -0.519004      0.885551
  H      -3.739854     -1.487666      3.116609
  H      -1.849438     -0.200433      2.071871
  H      -1.491593     -1.141507      3.526914
  H      -0.038667     -3.075411      3.485885
  H       1.772633     -4.319660      2.335056
  H       2.294013     -4.419661     -1.211971
  H       2.941694     -4.890490      0.367773
  H       3.711155     -3.230920     -2.641979
  H       5.670146     -1.753525     -3.036017
  H       6.939380     -0.820037     -1.103051
  H       6.228680     -1.376533      1.222544
  H       4.260741     -2.837066      1.608272
  H       1.035155     -2.055818     -1.251755
  H      -0.799623     -0.844208     -0.106265
  H      -7.112713     -5.486638      6.187936
  H      -8.561056     -4.627602      5.592065
  H      -7.990330     -6.091094      4.760519
  H      -6.545569     -3.395523      4.957366
  H      -6.769207     -3.369657      2.455981
  H      -7.964271     -4.679833      2.586246
  H     -10.237213     -4.212296      3.415416
  H     -11.947508     -2.546089      4.063634
  H     -11.149061      1.114020      4.628035
  H     -12.392959      0.177537      3.789019
  H     -14.233571     -0.531644      5.053969
  H     -15.287359     -1.116222      7.227382
  H     -13.921593     -1.132671      9.313567
  H     -11.495921     -0.561329      9.203723
  H     -10.446946      0.005310      7.026202
  H      -8.929728      0.519071      4.160687
  H      -7.213545     -1.152123      3.520887
  H      -4.639305     -7.011788      7.191355
  H      -3.045420     -7.731622      7.519745
  H      -3.854058     -6.776253      8.781470
  H      -3.727694     -4.744113      7.364771
  H      -1.427679     -4.171696      7.601107
  H      -2.037881     -5.070867      8.998868
  H      -1.268944     -7.524663      9.305685
  H       0.642022     -9.069470      9.056926
  H       3.416389     -8.522689      6.544896
  H       2.424161     -9.842268      7.179333
  H       3.184554    -10.964267      9.094514
  H       4.654580    -11.091616     11.095879
  H       6.028777     -9.120687     11.761878
  H       5.903302     -7.021503     10.425072
  H       4.404040     -6.887955      8.453624
  H       2.405504     -6.428475      6.154551
  H       0.488857     -4.878123      6.402279
  N      -4.369121     -2.613048      5.623226
  H      -4.959422     -2.946185      6.391025
  H      -4.931261     -1.924905      5.113383
  H      -3.577186     -2.095092      6.050751
  N      -1.869008     -3.254045      5.019693
  N      -1.415895     -2.432546      5.673007
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.159508086241
  N      -3.093724     -3.389973      2.600345
  C      -2.658670     -4.231712      1.485621
  C      -2.222942     -5.590585      2.020134
  N      -3.200671     -6.058071      3.034989
  C      -4.502970     -6.432943      2.410637
  C      -5.620690     -6.253466      3.424106
  N      -5.482608     -4.939508      4.058783
  Mo     -3.597126     -4.310239      4.323223
  N      -2.896411     -5.634021      5.703564
  C      -1.998087     -6.620251      5.116339
  C      -2.674522     -7.178794      3.869659
  H      -1.775321     -7.453421      5.804178
  H      -1.016898     -6.179126      4.848919
  H      -3.537545     -7.776214      4.194515
  H      -2.011892     -7.822757      3.265102
  H      -6.581740     -6.363126      2.889933
  H      -5.589926     -7.071337      4.174303
  H      -4.678304     -5.753080      1.567694
  H      -4.453695     -7.467115      2.024035
  H      -1.810732     -3.796691      0.933213
  H      -3.469393     -4.364531      0.736994
  H      -1.255763     -5.483947      2.531497
  H      -2.116581     -6.331725      1.205175
  C      -3.775101     -1.610676      0.997112
  C      -3.107596     -1.951410      2.337629
  C      -1.714628     -1.226461      2.467774
  C      -0.561366     -1.878167      1.760581
  C       0.212248     -2.846053      2.416749
  C       1.223243     -3.532707      1.745744
  C       1.515071     -3.259655      0.402674
  C       2.634976     -3.981104     -0.317370
  C       3.833739     -3.089026     -0.572642
  C       4.223628     -2.759028     -1.876318
  C       5.318829     -1.920813     -2.107861
  C       6.041460     -1.400818     -1.032776
  C       5.661061     -1.724050      0.274090
  C       4.566144     -2.558090      0.500047
  C       0.770956     -2.261900     -0.245098
  C      -0.249499     -1.584630      0.422380
  C      -7.644197     -5.167513      5.291723
  C      -6.747289     -4.305175      4.392886
  C      -7.503809     -3.815085      3.118380
  C      -8.572164     -2.805648      3.431929
  C      -9.919887     -3.169353      3.580192
  C     -10.885907     -2.230254      3.937963
  C     -10.542082     -0.888133      4.155780
  C     -11.596707      0.121631      4.558985
  C     -12.249553     -0.211723      5.884501
  C     -13.609836     -0.533880      5.962457
  C     -14.201323     -0.859359      7.187240
  C     -13.435841     -0.865279      8.354484
  C     -12.075720     -0.544330      8.288619
  C     -11.489847     -0.223180      7.064363
  C      -9.200722     -0.518645      4.000587
  C      -8.233246     -1.461299      3.645231
  C      -3.701637     -6.907811      7.670558
  C      -3.048752     -5.614355      7.151602
  C      -1.777041     -5.215852      7.972538
  C      -0.587497     -6.134259      7.887595
  C      -0.512561     -7.325572      8.628389
  C       0.573080     -8.190702      8.497070
  C       1.627149     -7.898006      7.619896
  C       2.794486     -8.850784      7.469645
  C       3.674071     -8.929555      8.700486
  C       3.754745    -10.103082      9.459946
  C       4.578884    -10.171499     10.587679
  C       5.341100     -9.064510     10.964632
  C       5.266754     -7.887415     10.213839
  C       4.433121     -7.819533      9.100474
  C       1.573540     -6.694667      6.906374
  C       0.489699     -5.826233      7.043459
  H      -4.758210     -2.099147      0.921954
  H      -3.162775     -1.944034      0.146686
  H      -3.917176     -0.523974      0.902874
  H      -3.727428     -1.497711      3.130690
  H      -1.847693     -0.197982      2.094643
  H      -1.473334     -1.156296      3.535195
  H      -0.004896     -3.076601      3.458927
  H       1.796823     -4.301547      2.272240
  H       2.270445     -4.370584     -1.280667
  H       2.942389     -4.849401      0.286710
  H       3.661737     -3.165421     -2.721256
  H       5.606904     -1.674369     -3.131874
  H       6.896737     -0.746178     -1.210040
  H       6.220493     -1.321756      1.121154
  H       4.266304     -2.796093      1.523675
  H       0.999324     -2.012307     -1.284662
  H      -0.825602     -0.819401     -0.104221
  H      -7.095587     -5.471033      6.195699
  H      -8.541172     -4.609491      5.596712
  H      -7.975390     -6.078391      4.771088
  H      -6.518203     -3.388194      4.956169
  H      -6.745492     -3.366080      2.457737
  H      -7.940460     -4.676433      2.588509
  H     -10.214325     -4.208690      3.412953
  H     -11.926584     -2.542839      4.056842
  H     -11.131750      1.118605      4.616130
  H     -12.375410      0.177361      3.781663
  H     -14.213408     -0.528841      5.051203
  H     -15.263590     -1.108706      7.227581
  H     -13.894860     -1.118607      9.311832
  H     -11.469850     -0.545465      9.197036
  H     -10.424497      0.016449      7.016594
  H      -8.910880      0.524254      4.154506
  H      -7.192750     -1.146611      3.518968
  H      -4.654728     -7.069923      7.146932
  H      -3.061508     -7.783787      7.491408
  H      -3.897115     -6.851896      8.752918
  H      -3.764177     -4.799897      7.364867
  H      -1.472349     -4.212603      7.646507
  H      -2.100586     -5.131768      9.024030
  H      -1.316958     -7.579317      9.322622
  H       0.606868     -9.110490      9.087112
  H       3.404947     -8.531640      6.609975
  H       2.417609     -9.859136      7.236048
  H       3.169554    -10.975831      9.158991
  H       4.629928    -11.095055     11.167890
  H       5.992133     -9.117705     11.839141
  H       5.863639     -7.019899     10.500537
  H       4.373331     -6.894349      8.521793
  H       2.392451     -6.435410      6.229905
  H       0.463701     -4.897390      6.466933
  N      -4.328788     -2.621265      5.633476
  H      -4.917584     -2.950225      6.404369
  H      -4.888439     -1.927849      5.127954
  H      -3.532446     -2.108908      6.058206
  N      -1.835453     -3.297497      5.017517
  N      -1.356291     -2.484823      5.662940
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.160201248856
  N      -3.073845     -3.395506      2.605948
  C      -2.646247     -4.235815      1.486961
  C      -2.211511     -5.597407      2.015766
  N      -3.185482     -6.067591      3.033636
  C      -4.491596     -6.438545      2.414284
  C      -5.604731     -6.256594      3.432762
  N      -5.463478     -4.940656      4.062683
  Mo     -3.574454     -4.322970      4.327192
  N      -2.893032     -5.658709      5.706780
  C      -1.988617     -6.638620      5.118201
  C      -2.656119     -7.191279      3.863320
  H      -1.767238     -7.476286      5.801044
  H      -1.007791     -6.191908      4.859005
  H      -3.516568     -7.797317      4.179168
  H      -1.986225     -7.826181      3.257233
  H      -6.568488     -6.369684      2.904244
  H      -5.567931     -7.071597      4.185867
  H      -4.668207     -5.756906      1.572974
  H      -4.447374     -7.472347      2.026183
  H      -1.799906     -3.801977      0.931024
  H      -3.461650     -4.364695      0.742801
  H      -1.242003     -5.494711      2.523644
  H      -2.109824     -6.335707      1.197671
  C      -3.771325     -1.616288      1.008592
  C      -3.096165     -1.956878      2.345048
  C      -1.706054     -1.227407      2.472320
  C      -0.557883     -1.866225      1.745535
  C       0.228951     -2.835553      2.383281
  C       1.235087     -3.510578      1.692911
  C       1.507945     -3.224173      0.348707
  C       2.622594     -3.933064     -0.391693
  C       3.812675     -3.031983     -0.655645
  C       4.183857     -2.690254     -1.961739
  C       5.271039     -1.843872     -2.201163
  C       6.004316     -1.327347     -1.131657
  C       5.642584     -1.662244      0.177562
  C       4.555601     -2.504401      0.411410
  C       0.749998     -2.225270     -0.280711
  C      -0.265150     -1.559544      0.405913
  C      -7.622975     -5.153110      5.300756
  C      -6.724360     -4.298945      4.395985
  C      -7.480861     -3.811907      3.120576
  C      -8.550417     -2.802903      3.431125
  C      -9.897815     -3.167937      3.579088
  C     -10.865223     -2.229435      3.934428
  C     -10.523174     -0.886527      4.150099
  C     -11.579129      0.122432      4.551673
  C     -12.228021     -0.206866      5.880152
  C     -13.587597     -0.530704      5.962773
  C     -14.175516     -0.852485      7.190232
  C     -13.407101     -0.852975      8.355525
  C     -12.047626     -0.530304      8.285007
  C     -11.465335     -0.212865      7.058117
  C      -9.182206     -0.515679      3.994975
  C      -8.213325     -1.457759      3.641967
  C      -3.723483     -6.962215      7.644181
  C      -3.070890     -5.658499      7.151750
  C      -1.816511     -5.260638      7.997833
  C      -0.622093     -6.173299      7.924072
  C      -0.552733     -7.368560      8.658815
  C       0.537921     -8.228782      8.537066
  C       1.602218     -7.927138      7.675432
  C       2.775615     -8.873964      7.535564
  C       3.647407     -8.945080      8.772395
  C       3.727150    -10.115251      9.537037
  C       4.544646    -10.176547     10.669995
  C       5.301094     -9.065716     11.047135
  C       5.227514     -7.891800     10.291269
  C       4.400449     -7.831052      9.172638
  C       1.553263     -6.720040      6.967883
  C       0.464571     -5.856367      7.095862
  H      -4.754186     -2.105930      0.938363
  H      -3.163573     -1.947850      0.154288
  H      -3.915569     -0.529671      0.916514
  H      -3.715156     -1.507251      3.141158
  H      -1.847153     -0.195102      2.112712
  H      -1.455220     -1.169893      3.538439
  H       0.027128     -3.076924      3.426211
  H       1.820224     -4.280674      2.204204
  H       2.247800     -4.316947     -1.353289
  H       2.942825     -4.804081      0.201629
  H       3.613531     -3.093853     -2.802345
  H       5.544456     -1.588306     -3.226942
  H       6.853348     -0.666322     -1.315048
  H       6.210411     -1.262691      1.020311
  H       4.270370     -2.751661      1.437009
  H       0.963333     -1.965355     -1.320927
  H      -0.852312     -0.792894     -0.106101
  H      -7.073943     -5.453990      6.205325
  H      -8.517864     -4.591014      5.604359
  H      -7.957476     -6.065654      4.785130
  H      -6.488618     -3.380195      4.954316
  H      -6.722543     -3.363871      2.459283
  H      -7.916313     -4.675141      2.592776
  H     -10.190783     -4.207964      3.413631
  H     -11.905600     -2.543067      4.053128
  H     -11.116275      1.120663      4.603587
  H     -12.359916      0.172898      3.776114
  H     -14.193476     -0.529926      5.053050
  H     -15.237298     -1.103235      7.234166
  H     -13.863309     -1.103448      9.314951
  H     -11.439446     -0.527250      9.191862
  H     -10.400459      0.028067      7.006758
  H      -8.893797      0.527868      4.147129
  H      -7.173141     -1.142069      3.515943
  H      -4.667701     -7.122749      7.104206
  H      -3.075771     -7.832319      7.463537
  H      -3.935376     -6.921507      8.724076
  H      -3.796112     -4.851805      7.362052
  H      -1.511238     -4.253104      7.684957
  H      -2.157951     -5.187654      9.044538
  H      -1.365595     -7.629348      9.340523
  H       0.567564     -9.151727      9.122360
  H       3.390466     -8.553116      6.679677
  H       2.405793     -9.884805      7.301665
  H       3.146599    -10.991049      9.235988
  H       4.595035    -11.097625     11.254168
  H       5.947092     -9.113503     11.925667
  H       5.819984     -7.021321     10.578152
  H       4.341264     -6.908360      8.589945
  H       2.379931     -6.454027      6.303628
  H       0.442256     -4.923895      6.525500
  N      -4.286033     -2.627862      5.642205
  H      -4.872897     -2.952322      6.416609
  H      -4.843305     -1.929201      5.141173
  H      -3.485113     -2.121069      6.063568
  N      -1.800558     -3.340591      5.011818
  N      -1.294011     -2.537759      5.648322
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.156305027662
  N      -3.054095     -3.403076      2.608953
  C      -2.633825     -4.243011      1.486679
  C      -2.200317     -5.606886      2.011055
  N      -3.170705     -6.078579      3.032261
  C      -4.480762     -6.445402      2.418199
  C      -5.589026     -6.260137      3.441718
  N      -5.443990     -4.942135      4.066434
  Mo     -3.551283     -4.335911      4.329749
  N      -2.889282     -5.682615      5.709342
  C      -1.979986     -6.657744      5.120393
  C      -2.639012     -7.204929      3.857873
  H      -1.760701     -7.499328      5.799119
  H      -0.999152     -6.206814      4.868834
  H      -3.497326     -7.818518      4.165062
  H      -1.962376     -7.831735      3.250911
  H      -6.555607     -6.376310      2.919097
  H      -5.546389     -7.072184      4.197771
  H      -4.658543     -5.762410      1.578178
  H      -4.441914     -7.479042      2.029180
  H      -1.789035     -3.810903      0.926837
  H      -3.453804     -4.368588      0.747052
  H      -1.228482     -5.507884      2.515289
  H      -2.103443     -6.343095      1.190520
  C      -3.768715     -1.626134      1.015838
  C      -3.085472     -1.964754      2.348429
  C      -1.698713     -1.229865      2.471978
  C      -0.555349     -1.855289      1.726362
  C       0.244530     -2.825411      2.346095
  C       1.246684     -3.487813      1.637511
  C       1.501748     -3.187673      0.292878
  C       2.612163     -3.883005     -0.466540
  C       3.793361     -2.972222     -0.736859
  C       4.147454     -2.617984     -2.044346
  C       5.226435     -1.762799     -2.289456
  C       5.968551     -1.249896     -1.224339
  C       5.623861     -1.597238      0.086223
  C       4.545004     -2.448154      0.325774
  C       0.729978     -2.188374     -0.318658
  C      -0.280820     -1.535200      0.385985
  C      -7.600086     -5.138477      5.311815
  C      -6.700810     -4.293021      4.399699
  C      -7.458561     -3.809990      3.123770
  C      -8.529248     -2.801441      3.431638
  C      -9.876214     -3.167845      3.580176
  C     -10.844889     -2.229853      3.933175
  C     -10.504595     -0.886046      4.145943
  C     -11.561746      0.122198      4.545978
  C     -12.205629     -0.202308      5.878080
  C     -13.564396     -0.527851      5.966648
  C     -14.147748     -0.845197      7.197418
  C     -13.375496     -0.839478      8.360125
  C     -12.016770     -0.515057      8.283673
  C     -11.439053     -0.202074      7.053517
  C      -9.164124     -0.513815      3.990054
  C      -8.193965     -1.455401      3.639283
  C      -3.744263     -7.012596      7.618443
  C      -3.091895     -5.699919      7.150599
  C      -1.854430     -5.302804      8.020461
  C      -0.655847     -6.210562      7.958126
  C      -0.592875     -7.409644      8.687018
  C       0.502085     -8.265738      8.575284
  C       1.576789     -7.956000      7.729603
  C       2.755608     -8.897609      7.600977
  C       3.618506     -8.961386      8.844437
  C       3.695749    -10.128116      9.614506
  C       4.505255    -10.182601     10.753517
  C       5.256132     -9.068314     11.131477
  C       5.184925     -7.897690     10.370268
  C       4.365792     -7.843768      9.245478
  C       1.533337     -6.745293      7.027826
  C       0.440401     -5.885663      7.146087
  H      -4.751093     -2.117500      0.951474
  H      -3.165656     -1.956633      0.157890
  H      -3.915639     -0.539786      0.924693
  H      -3.703640     -1.518640      3.147228
  H      -1.848297     -0.194250      2.125321
  H      -1.438394     -1.183903      3.536550
  H       0.056949     -3.077848      3.389157
  H       1.843188     -4.258685      2.133933
  H       2.228592     -4.261155     -1.426933
  H       2.944620     -4.756671      0.115969
  H       3.570137     -3.018694     -2.881542
  H       5.486471     -1.497494     -3.316226
  H       6.811194     -0.581997     -1.412154
  H       6.198666     -1.200557      0.925577
  H       4.273082     -2.705290      1.352549
  H       0.929086     -1.917877     -1.358988
  H      -0.878878     -0.767607     -0.111711
  H      -7.049633     -5.436169      6.216564
  H      -8.492597     -4.572210      5.614616
  H      -7.938395     -6.052975      4.802116
  H      -6.457971     -3.372144      4.952098
  H      -6.700940     -3.363155      2.460858
  H      -7.893091     -4.675472      2.598904
  H     -10.167737     -4.208639      3.417060
  H     -11.884886     -2.544540      4.052343
  H     -11.101146      1.121769      4.591682
  H     -12.345161      0.166834      3.772750
  H     -14.173304     -0.531937      5.058969
  H     -15.208976     -1.097384      7.245938
  H     -13.828117     -1.086522      9.322121
  H     -11.405575     -0.507208      9.188456
  H     -10.374719      0.040172      6.997592
  H      -8.877141      0.530460      4.139818
  H      -7.154191     -1.138701      3.512783
  H      -4.679971     -7.171387      7.063289
  H      -3.089623     -7.877352      7.437008
  H      -3.971545     -6.985653      8.695588
  H      -3.826222     -4.900302      7.356907
  H      -1.548524     -4.291509      7.719660
  H      -2.212919     -5.239717      9.062135
  H      -1.414347     -7.676764      9.355876
  H       0.526914     -9.191765      9.155896
  H       3.375541     -8.575655      6.749198
  H       2.392358     -9.910728      7.366861
  H       3.119625    -11.006641      9.312934
  H       4.553769    -11.101128     11.341830
  H       5.895996     -9.110897     12.014739
  H       5.773116     -7.024536     10.657824
  H       4.308451     -6.923643      8.658578
  H       2.367901     -6.473251      6.376055
  H       0.422328     -4.949709      6.581612
  N      -4.242155     -2.633774      5.648522
  H      -4.826863     -2.953094      6.426802
  H      -4.796979     -1.930146      5.151623
  H      -3.436369     -2.132560      6.065792
  N      -1.765365     -3.383763      5.002935
  N      -1.229975     -2.591661      5.628897
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.161450282440
  N      -3.029773     -3.407357      2.615564
  C      -2.615721     -4.247284      1.490753
  C      -2.182961     -5.612861      2.011662
  N      -3.150080     -6.086022      3.035808
  C      -4.463610     -6.449419      2.426556
  C      -5.567507     -6.260931      3.454504
  N      -5.419606     -4.940598      4.073556
  Mo     -3.523630     -4.344921      4.336224
  N      -2.881260     -5.701585      5.716527
  C      -1.966628     -6.672082      5.128301
  C      -2.616149     -7.214498      3.858035
  H      -1.749638     -7.517147      5.803461
  H      -0.985781     -6.216937      4.884759
  H      -3.472185     -7.835803      4.156150
  H      -1.932157     -7.833101      3.250975
  H      -6.536598     -6.380780      2.937435
  H      -5.518967     -7.069736      4.213739
  H      -4.642450     -5.765457      1.587503
  H      -4.429513     -7.483004      2.037039
  H      -1.772533     -3.816679      0.927133
  H      -3.439823     -4.370509      0.755391
  H      -1.209212     -5.516742      2.512782
  H      -2.089994     -6.347345      1.189158
  C      -3.765866     -1.636276      1.025329
  C      -3.072712     -1.969802      2.353830
  C      -1.690535     -1.226855      2.470944
  C      -0.551527     -1.838888      1.707814
  C       0.267039     -2.801720      2.314053
  C       1.265458     -3.452607      1.589416
  C       1.496585     -3.148814      0.241322
  C       2.602166     -3.832600     -0.535556
  C       3.770094     -2.910084     -0.823062
  C       4.101303     -2.552171     -2.135511
  C       5.167959     -1.686248     -2.396273
  C       5.920549     -1.166115     -1.342101
  C       5.598682     -1.517011     -0.026711
  C       4.532041     -2.378659      0.228478
  C       0.704705     -2.157535     -0.357611
  C      -0.301163     -1.514856      0.363623
  C      -7.572900     -5.121217      5.324874
  C      -6.672833     -4.284524      4.405644
  C      -7.431192     -3.806571      3.128419
  C      -8.504464     -2.799659      3.432337
  C      -9.850818     -3.168881      3.579395
  C     -10.822287     -2.232473      3.928624
  C     -10.485486     -0.887464      4.139218
  C     -11.545536      0.118858      4.536185
  C     -12.186449     -0.201982      5.870607
  C     -13.544223     -0.530577      5.962571
  C     -14.124878     -0.844602      7.195438
  C     -13.350879     -0.832464      8.356892
  C     -11.993107     -0.504954      8.277056
  C     -11.418089     -0.195313      7.044836
  C      -9.145665     -0.512428      3.984736
  C      -8.172721     -1.452420      3.637475
  C      -3.762562     -7.056940      7.596153
  C      -3.109448     -5.736204      7.153174
  C      -1.889046     -5.341373      8.046720
  C      -0.687983     -6.246302      7.995969
  C      -0.634029     -7.449896      8.717932
  C       0.463079     -8.304370      8.615526
  C       1.548704     -7.988362      7.786310
  C       2.730306     -8.927748      7.667842
  C       3.583640     -8.988559      8.918031
  C       3.654748    -10.153303      9.691612
  C       4.455622    -10.205126     10.836800
  C       5.203931     -9.090138     11.217629
  C       5.138750     -7.921388     10.452994
  C       4.328168     -7.870133      9.321917
  C       1.513626     -6.773257      7.091650
  C       0.418518     -5.915225      7.200696
  H      -4.746944     -2.131096      0.968562
  H      -3.167827     -1.965995      0.163674
  H      -3.917371     -0.550595      0.933661
  H      -3.690033     -1.527061      3.155229
  H      -1.850755     -0.189533      2.134069
  H      -1.420038     -1.188473      3.533502
  H       0.098192     -3.057813      3.359459
  H       1.877742     -4.217826      2.074965
  H       2.207825     -4.213839     -1.490326
  H       2.951881     -4.703084      0.041480
  H       3.515702     -2.958494     -2.964182
  H       5.410108     -1.418196     -3.426674
  H       6.753586     -0.489802     -1.542128
  H       6.181768     -1.114680      0.804174
  H       4.277888     -2.638692      1.259049
  H       0.881531     -1.887455     -1.403446
  H      -0.915675     -0.753835     -0.123917
  H      -7.021458     -5.415001      6.230276
  H      -8.463511     -4.551108      5.625984
  H      -7.914214     -6.038043      4.821356
  H      -6.423716     -3.361169      4.951722
  H      -6.674130     -3.360225      2.464537
  H      -7.863320     -4.674846      2.606211
  H     -10.139555     -4.210700      3.417992
  H     -11.861754     -2.549313      4.046567
  H     -11.088311      1.120184      4.576822
  H     -12.330233      0.157133      3.763961
  H     -14.154527     -0.539722      5.055889
  H     -15.185368     -1.099281      7.246548
  H     -13.801372     -1.076966      9.320511
  H     -11.380526     -0.492153      9.180819
  H     -10.354448      0.049264      6.986340
  H      -8.861438      0.532837      4.132702
  H      -7.133515     -1.133595      3.512097
  H      -4.689520     -7.212935      7.025690
  H      -3.101736     -7.916896      7.414318
  H      -4.005454     -7.043545      8.670083
  H      -3.852218     -4.943065      7.354844
  H      -1.581257     -4.326880      7.757908
  H      -2.264498     -5.287540      9.082954
  H      -1.464675     -7.722090      9.373303
  H       0.480895     -9.234127      9.190367
  H       3.356391     -8.605110      6.820860
  H       2.370904     -9.941767      7.431932
  H       3.080690    -11.032420      9.387898
  H       4.499412    -11.122188     11.427729
  H       5.837163     -9.130762     12.105725
  H       5.725022     -7.047710     10.742825
  H       4.275544     -6.951479      8.732318
  H       2.356534     -6.496666      6.452723
  H       0.406784     -4.975381      6.642764
  N      -4.194820     -2.635664      5.657748
  H      -4.777151     -2.949811      6.440008
  H      -4.747471     -1.927630      5.164590
  H      -3.384479     -2.139485      6.070673
  N      -1.726987     -3.421637      4.997482
  N      -1.163225     -2.640456      5.612010
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.161992399191
  N      -3.009839     -3.418373      2.618564
  C      -2.602797     -4.258867      1.491447
  C      -2.171672     -5.626522      2.008939
  N      -3.135213     -6.099922      3.036998
  C      -4.452929     -6.458825      2.433660
  C      -5.551353     -6.266288      3.466963
  N      -5.398514     -4.944120      4.080798
  Mo     -3.498656     -4.359520      4.340267
  N      -2.873612     -5.725523      5.720754
  C      -1.957143     -6.694251      5.132495
  C      -2.600122     -7.231011      3.855878
  H      -1.743549     -7.542828      5.804344
  H      -0.975524     -6.237700      4.895241
  H      -3.454778     -7.857834      4.146485
  H      -1.911002     -7.843244      3.248222
  H      -6.523462     -6.388222      2.956113
  H      -5.497449     -7.072393      4.228780
  H      -4.633017     -5.773830      1.595676
  H      -4.424635     -7.492384      2.043671
  H      -1.761052     -3.830425      0.923724
  H      -3.431179     -4.379289      0.760501
  H      -1.195391     -5.534321      2.505881
  H      -2.084165     -6.359518      1.184517
  C      -3.766578     -1.652417      1.031733
  C      -3.063658     -1.981636      2.355960
  C      -1.685833     -1.231327      2.467601
  C      -0.552268     -1.827573      1.684520
  C       0.281413     -2.788917      2.271812
  C       1.276220     -3.424781      1.528790
  C       1.487829     -3.107144      0.180737
  C       2.589707     -3.774670     -0.615315
  C       3.746921     -2.840285     -0.907722
  C       4.060864     -2.468655     -2.220589
  C       5.117665     -1.591989     -2.485534
  C       5.877585     -1.074716     -1.435237
  C       5.572938     -1.439270     -0.119466
  C       4.516094     -2.311639      0.139927
  C       0.679666     -2.117928     -0.399563
  C      -0.322143     -1.490064      0.340000
  C      -7.547837     -5.107212      5.340466
  C      -6.647407     -4.280224      4.413019
  C      -7.407306     -3.807101      3.135126
  C      -8.481190     -2.799814      3.435485
  C      -9.827597     -3.169239      3.581614
  C     -10.800050     -2.232311      3.926520
  C     -10.464182     -0.886556      4.133820
  C     -11.525257      0.120284      4.526557
  C     -12.164274     -0.194372      5.863373
  C     -13.521781     -0.523063      5.958626
  C     -14.100804     -0.831327      7.193699
  C     -13.325415     -0.813251      8.354124
  C     -11.967879     -0.485595      8.271012
  C     -11.394501     -0.181726      7.036618
  C      -9.124291     -0.511389      3.980447
  C      -8.150397     -1.451878      3.637252
  C      -3.775944     -7.099831      7.577241
  C      -3.122459     -5.773246      7.153242
  C      -1.916268     -5.379256      8.065742
  C      -0.713811     -6.282812      8.027737
  C      -0.668855     -7.488316      8.747014
  C       0.429711     -8.342211      8.656280
  C       1.525548     -8.023703      7.841601
  C       2.709666     -8.961514      7.736792
  C       3.553085     -9.014584      8.994073
  C       3.617712    -10.174366      9.775618
  C       4.408903    -10.218885     10.927805
  C       5.153820     -9.101436     11.307996
  C       5.095038     -7.937521     10.535459
  C       4.294252     -7.893607      9.397078
  C       1.498691     -6.806945      7.149420
  C       0.402158     -5.949393      7.247070
  H      -4.746586     -2.150175      0.982638
  H      -3.173880     -1.981470      0.166218
  H      -3.922104     -0.567294      0.939899
  H      -3.679874     -1.542261      3.160114
  H      -1.856335     -0.191184      2.144460
  H      -1.404235     -1.204077      3.527842
  H       0.128073     -3.055907      3.316984
  H       1.901260     -4.189055      1.999033
  H       2.187345     -4.150321     -1.568940
  H       2.952792     -4.647314     -0.049988
  H       3.469515     -2.872740     -3.046263
  H       5.346339     -1.313286     -3.516184
  H       6.702946     -0.390027     -1.638542
  H       6.161844     -1.039264      0.708430
  H       4.275327     -2.582511      1.170919
  H       0.839883     -1.838117     -1.445703
  H      -0.948996     -0.729719     -0.132584
  H      -6.994560     -5.397468      6.245891
  H      -8.435674     -4.532419      5.640852
  H      -7.893638     -6.026081      4.843686
  H      -6.390876     -3.354486      4.952155
  H      -6.650932     -3.362925      2.468964
  H      -7.839053     -4.677810      2.616688
  H     -10.115570     -4.211634      3.422582
  H     -11.839606     -2.549227      4.043485
  H     -11.069435      1.122471      4.561348
  H     -12.310913      0.153126      3.755084
  H     -14.133226     -0.536849      5.052769
  H     -15.161123     -1.086195      7.247307
  H     -13.774619     -1.053290      9.319460
  H     -11.354179     -0.468218      9.173935
  H     -10.331013      0.062909      6.975675
  H      -8.840826      0.534459      4.125729
  H      -7.111192     -1.132947      3.512474
  H      -4.695992     -7.253573      6.995083
  H      -3.110348     -7.956128      7.395551
  H      -4.030954     -7.096498      8.648410
  H      -3.871998     -4.985035      7.349909
  H      -1.606324     -4.363008      7.784250
  H      -2.306025     -5.330053      9.096953
  H      -1.507910     -7.762389      9.390820
  H       0.440641     -9.273405      9.228962
  H       3.341951     -8.641494      6.893446
  H       2.353981     -9.977292      7.503019
  H       3.046142    -11.055379      9.472712
  H       4.447655    -11.132193     11.524864
  H       5.779440     -9.136411     12.201707
  H       5.678661     -7.061906     10.824849
  H       4.246599     -6.978674      8.801305
  H       2.349428     -6.528619      6.521746
  H       0.397084     -5.007687      6.692482
  N      -4.148030     -2.642988      5.665444
  H      -4.725947     -2.951982      6.453101
  H      -4.699764     -1.930917      5.176959
  H      -3.332369     -2.151559      6.072022
  N      -1.690565     -3.465100      4.986725
  N      -1.097147     -2.696239      5.588262
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.162501068337
  N      -2.990531     -3.434467      2.622734
  C      -2.590772     -4.276225      1.493862
  C      -2.162197     -5.645888      2.008789
  N      -3.122435     -6.118279      3.040949
  C      -4.444565     -6.471972      2.443623
  C      -5.537503     -6.273994      3.481968
  N      -5.378700     -4.950001      4.090194
  Mo     -3.474495     -4.377620      4.346265
  N      -2.867868     -5.752733      5.727363
  C      -1.950175     -6.720663      5.139741
  C      -2.586919     -7.251963      3.856986
  H      -1.740727     -7.572534      5.808758
  H      -0.967389     -6.263644      4.908786
  H      -3.440558     -7.883581      4.140198
  H      -1.893034     -7.858489      3.249117
  H      -6.512588     -6.397210      2.977170
  H      -5.479248     -7.077257      4.246536
  H      -4.625284     -5.786275      1.606310
  H      -4.422782     -7.505698      2.053707
  H      -1.750185     -3.850599      0.921981
  H      -3.423315     -4.393755      0.767249
  H      -1.183451     -5.557954      2.501595
  H      -2.080491     -6.377933      1.182942
  C      -3.767481     -1.675463      1.037694
  C      -3.055400     -1.998867      2.358203
  C      -1.682455     -1.240390      2.464394
  C      -0.553675     -1.819338      1.661912
  C       0.297126     -2.776721      2.230707
  C       1.289451     -3.395695      1.470096
  C       1.480893     -3.064745      0.122225
  C       2.580077     -3.713912     -0.692551
  C       3.725026     -2.765831     -0.989096
  C       4.021708     -2.380345     -2.301972
  C       5.067299     -1.491399     -2.570457
  C       5.833171     -0.975560     -1.523793
  C       5.545737     -1.353907     -0.208042
  C       4.500049     -2.238546      0.054912
  C       0.654618     -2.079909     -0.439798
  C      -0.344299     -1.468759      0.317341
  C      -7.524321     -5.093395      5.357796
  C      -6.622856     -4.277275      4.421995
  C      -7.383782     -3.809016      3.143134
  C      -8.457496     -2.800304      3.439194
  C      -9.804374     -3.168641      3.583778
  C     -10.777162     -2.230157      3.923346
  C     -10.441130     -0.883862      4.126876
  C     -11.502571      0.124725      4.513963
  C     -12.141032     -0.182182      5.852858
  C     -13.498723     -0.509335      5.950589
  C     -14.077425     -0.810244      7.187619
  C     -13.301521     -0.786255      8.347577
  C     -11.943777     -0.460088      8.261996
  C     -11.370735     -0.163581      7.025675
  C      -9.100713     -0.509874      3.975363
  C      -8.126516     -1.451906      3.637315
  C      -3.789518     -7.142916      7.563381
  C      -3.135997     -5.811544      7.155578
  C      -1.942875     -5.417618      8.084645
  C      -0.739034     -6.319533      8.057748
  C      -0.701549     -7.526854      8.774333
  C       0.398628     -8.379689      8.694016
  C       1.503330     -8.058336      7.892528
  C       2.690240     -8.993926      7.800367
  C       3.524254     -9.039144      9.064254
  C       3.583248    -10.194137      9.853298
  C       4.364880    -10.231146     11.012245
  C       5.105651     -9.110825     11.392049
  C       5.052461     -7.951590     10.612043
  C       4.261405     -7.915261      9.466540
  C       1.483136     -6.840159      7.202565
  C       0.385029     -5.983536      7.290024
  H      -4.746189     -2.176490      0.996376
  H      -3.179606     -2.004619      0.168993
  H      -3.927273     -0.591055      0.944500
  H      -3.670977     -1.562414      3.164514
  H      -1.864044     -0.197855      2.154943
  H      -1.389876     -1.223642      3.522098
  H       0.160266     -3.053753      3.275680
  H       1.928543     -4.157068      1.925705
  H       2.170561     -4.084514     -1.645082
  H       2.957737     -4.588038     -0.139218
  H       3.425736     -2.783344     -3.124845
  H       5.282532     -1.201976     -3.601044
  H       6.649798     -0.281304     -1.729878
  H       6.139404     -0.955144      0.617046
  H       4.272654     -2.520386      1.085996
  H       0.798148     -1.790223     -1.485710
  H      -0.984589     -0.710754     -0.140727
  H      -6.969569     -5.380074      6.263468
  H      -8.409017     -4.513128      5.656957
  H      -7.875215     -6.014244      4.868187
  H      -6.358500     -3.349130      4.953715
  H      -6.627666     -3.367977      2.474550
  H      -7.815817     -4.682002      2.628813
  H     -10.092442     -4.211419      3.427435
  H     -11.817169     -2.546152      4.038818
  H     -11.047224      1.127331      4.542578
  H     -12.288557      0.152425      3.742649
  H     -14.110634     -0.527702      5.045126
  H     -15.137907     -1.064023      7.243091
  H     -13.750461     -1.020575      9.314436
  H     -11.329636     -0.438149      9.164518
  H     -10.307080      0.079866      6.962944
  H      -8.817133      0.536353      4.117668
  H      -7.086935     -1.133856      3.513685
  H      -4.703464     -7.294622      6.971286
  H      -3.119789     -7.996050      7.382084
  H      -4.054991     -7.148024      8.631967
  H      -3.891785     -5.027766      7.346843
  H      -1.631630     -4.399832      7.809248
  H      -2.345093     -5.372324      9.111282
  H      -1.547863     -7.803014      9.407694
  H       0.403882     -9.312190      9.264644
  H       3.328043     -8.675940      6.960433
  H       2.338634    -10.011564      7.568687
  H       3.014671    -11.077311      9.551057
  H       4.399248    -11.140832     11.615073
  H       5.723675     -9.139936     12.291237
  H       5.632801     -7.073689     10.901181
  H       4.218090     -7.003925      8.864954
  H       2.340585     -6.559878      6.584997
  H       0.385574     -5.040068      6.738509
  N      -4.100985     -2.653126      5.674541
  H      -4.673810     -2.956654      6.468101
  H      -4.651893     -1.937133      5.190756
  H      -3.279601     -2.166607      6.073950
  N      -1.654789     -3.512472      4.976575
  N      -1.031626     -2.756734      5.564131
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.162970727312
  N      -2.970892     -3.453698      2.626995
  C      -2.577618     -4.296742      1.496769
  C      -2.153043     -5.668732      2.009549
  N      -3.111078     -6.139218      3.045086
  C      -4.437537     -6.486597      2.453101
  C      -5.525393     -6.282332      3.495889
  N      -5.359876     -4.956898      4.098957
  Mo     -3.451028     -4.398084      4.352145
  N      -2.864090     -5.782181      5.733921
  C      -1.945929     -6.750437      5.147594
  C      -2.576537     -7.275854      3.858611
  H      -1.741915     -7.605663      5.814024
  H      -0.961357     -6.294186      4.923357
  H      -3.429856     -7.911273      4.134226
  H      -1.878302     -7.877485      3.250966
  H      -6.503229     -6.405725      2.996517
  H      -5.464073     -7.083013      4.263007
  H      -4.617941     -5.800118      1.616332
  H      -4.422853     -7.520496      2.063360
  H      -1.737331     -3.874233      0.921782
  H      -3.413495     -4.410821      0.773515
  H      -1.172227     -5.585748      2.499046
  H      -2.076956     -6.399956      1.182452
  C      -3.767295     -1.701691      1.043531
  C      -3.046580     -2.019270      2.360539
  C      -1.678534     -1.252792      2.461532
  C      -0.554772     -1.814356      1.640154
  C       0.312937     -2.767454      2.190251
  C       1.302866     -3.368828      1.412443
  C       1.474412     -3.024325      0.065266
  C       2.571040     -3.654148     -0.767906
  C       3.703455     -2.691940     -1.067083
  C       3.983496     -2.292032     -2.379287
  C       5.017616     -1.390428     -2.649956
  C       5.788555     -0.876199     -1.606237
  C       5.517721     -1.268909     -0.291177
  C       4.483449     -2.166195     -0.026010
  C       0.630144     -2.044386     -0.478298
  C      -0.365934     -1.450622      0.296052
  C      -7.502017     -5.080257      5.373791
  C      -6.598941     -4.274930      4.430464
  C      -7.360519     -3.810225      3.150873
  C      -8.433361     -2.799526      3.443201
  C      -9.781006     -3.165907      3.585576
  C     -10.753523     -2.225431      3.920251
  C     -10.416393     -0.879014      4.121128
  C     -11.477587      0.131805      4.502910
  C     -12.116376     -0.167998      5.843269
  C     -13.474580     -0.492487      5.942550
  C     -14.053793     -0.786573      7.180972
  C     -13.277889     -0.758350      8.340815
  C     -11.919614     -0.434817      8.253689
  C     -11.346077     -0.145131      7.015999
  C      -9.075132     -0.507068      3.972203
  C      -8.101237     -1.451081      3.638876
  C      -3.804741     -7.186437      7.550496
  C      -3.151423     -5.850698      7.157676
  C      -1.971854     -5.456151      8.103230
  C      -0.765586     -6.354828      8.086632
  C      -0.733555     -7.564438      8.799552
  C       0.369295     -8.414615      8.728626
  C       1.481979     -8.088260      7.940309
  C       2.672694     -9.020058      7.859549
  C       3.497029     -9.058328      9.130042
  C       3.551565    -10.209662      9.924733
  C       4.323364    -10.239982     11.090427
  C       5.058541     -9.116481     11.471670
  C       5.009777     -7.960829     10.686040
  C       4.228703     -7.931280      9.533448
  C       1.466481     -6.868156      7.253601
  C       0.365698     -6.014097      7.331830
  H      -4.744625     -2.205958      1.009642
  H      -3.183904     -2.031009      0.171956
  H      -3.931313     -0.618027      0.948880
  H      -3.661665     -1.585670      3.168862
  H      -1.870900     -0.208104      2.165830
  H      -1.375142     -1.246308      3.516523
  H       0.192473     -3.054540      3.234722
  H       1.955837     -4.126892      1.853404
  H       2.154844     -4.019127     -1.719681
  H       2.963197     -4.529855     -0.227300
  H       3.383603     -2.693786     -3.199909
  H       5.219904     -1.089847     -3.679967
  H       6.596244     -0.172085     -1.814051
  H       6.115463     -0.871546      0.531632
  H       4.268939     -2.459428      1.004646
  H       0.757342     -1.744464     -1.523466
  H      -1.019344     -0.695198     -0.147481
  H      -6.946089     -5.364320      6.279571
  H      -8.383207     -4.494147      5.671938
  H      -7.858551     -6.002442      4.890698
  H      -6.326517     -3.344986      4.955449
  H      -6.604351     -3.372471      2.480163
  H      -7.793484     -4.684811      2.640114
  H     -10.069886     -4.208734      3.431085
  H     -11.794231     -2.539843      4.033707
  H     -11.021951      1.134414      4.526444
  H     -12.263489      0.155654      3.731409
  H     -14.086558     -0.514119      5.037208
  H     -15.114681     -1.038365      7.237589
  H     -13.727216     -0.987370      9.308756
  H     -11.305433     -0.409631      9.156092
  H     -10.282019      0.096237      6.952197
  H      -8.790695      0.539198      4.112471
  H      -7.061006     -1.134574      3.517005
  H      -4.712310     -7.336751      6.948484
  H      -3.130730     -8.036488      7.370747
  H      -4.080927     -7.198844      8.616263
  H      -3.913409     -5.071190      7.342585
  H      -1.660705     -4.436330      7.834554
  H      -2.386349     -5.415805      9.125215
  H      -1.586366     -7.844362      9.422475
  H       0.370381     -9.348896      9.296345
  H       3.315720     -8.702092      7.023626
  H       2.326375    -10.039597      7.628438
  H       2.987142    -11.095217      9.621700
  H       4.354300    -11.146917     11.697564
  H       5.668750     -9.140338     12.376327
  H       5.585711     -7.080395     10.976333
  H       4.188825     -7.022699      8.927484
  H       2.329862     -6.584284      6.646051
  H       0.370165     -5.068609      6.783898
  N      -4.054125     -2.665875      5.683294
  H      -4.622886     -2.963875      6.481934
  H      -4.602842     -1.945194      5.203901
  H      -3.226882     -2.185515      6.076511
  N      -1.619606     -3.562867      4.966231
  N      -0.966090     -2.821805      5.538958
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.163400286356
  N      -2.951191     -3.474614      2.629808
  C      -2.562972     -4.319349      1.499139
  C      -2.142274     -5.693218      2.010827
  N      -3.098419     -6.161578      3.049493
  C      -4.428905     -6.503321      2.462805
  C      -5.511809     -6.292755      3.509879
  N      -5.340025     -4.965738      4.107312
  Mo     -3.426836     -4.419463      4.357317
  N      -2.858408     -5.811187      5.740340
  C      -1.940275     -6.780544      5.155858
  C      -2.564881     -7.300678      3.861118
  H      -1.742061     -7.638761      5.820215
  H      -0.953755     -6.325690      4.938101
  H      -3.417875     -7.939650      4.129421
  H      -1.862355     -7.897779      3.254057
  H      -6.492304     -6.416717      3.015917
  H      -5.447279     -7.090489      4.279898
  H      -4.609136     -5.816517      1.626237
  H      -4.420811     -7.537528      2.073752
  H      -1.722582     -3.899868      0.921709
  H      -3.401336     -4.430738      0.778422
  H      -1.159721     -5.614704      2.497533
  H      -2.071156     -6.424011      1.182913
  C      -3.768837     -1.731696      1.046571
  C      -3.039473     -2.041768      2.360424
  C      -1.677429     -1.265564      2.455921
  C      -0.558266     -1.808832      1.616346
  C       0.327292     -2.755955      2.148078
  C       1.315378     -3.338574      1.353650
  C       1.466561     -2.981137      0.007407
  C       2.561143     -3.590029     -0.843725
  C       3.679501     -2.612279     -1.145395
  C       3.942434     -2.198290     -2.456752
  C       4.963724     -1.282838     -2.729572
  C       5.738820     -0.768658     -1.688936
  C       5.485048     -1.175375     -0.374744
  C       4.463544     -2.086499     -0.107395
  C       0.603373     -2.007857     -0.518003
  C      -0.390343     -1.432614      0.272943
  C      -7.478211     -5.069819      5.389866
  C      -6.574216     -4.275111      4.438703
  C      -7.337084     -3.814504      3.158582
  C      -8.408467     -2.801205      3.447132
  C      -9.756915     -3.164993      3.588426
  C     -10.728588     -2.221880      3.917975
  C     -10.389736     -0.875293      4.114709
  C     -11.450037      0.138585      4.490667
  C     -12.088582     -0.152268      5.833114
  C     -13.447440     -0.473107      5.935020
  C     -14.026679     -0.758524      7.175437
  C     -13.250137     -0.725184      8.334694
  C     -11.891185     -0.405268      8.244946
  C     -11.317638     -0.124241      7.005289
  C      -9.047583     -0.506040      3.967275
  C      -8.074555     -1.452690      3.639023
  C      -3.818116     -7.226565      7.539374
  C      -3.164254     -5.887571      7.159522
  C      -1.997757     -5.492508      8.120538
  C      -0.790307     -6.389497      8.115159
  C      -0.765057     -7.600350      8.826182
  C       0.339151     -8.449499      8.765604
  C       1.459884     -8.120841      7.989763
  C       2.652975     -9.050589      7.921588
  C       3.467078     -9.081820      9.198894
  C       3.515127    -10.228769     10.000307
  C       4.276351    -10.252298     11.173063
  C       5.007184     -9.126229     11.555027
  C       4.964898     -7.974885     10.762688
  C       4.194604     -7.952222      9.602626
  C       1.450464     -6.899849      7.304508
  C       0.348254     -6.046751      7.372457
  H      -4.744037     -2.240488      1.020055
  H      -3.189266     -2.060772      0.172458
  H      -3.938559     -0.649078      0.949909
  H      -3.654807     -1.611206      3.170287
  H      -1.881751     -0.219390      2.173403
  H      -1.363317     -1.267984      3.508025
  H       0.223717     -3.052458      3.191938
  H       1.983050     -4.091772      1.780467
  H       2.138753     -3.950123     -1.794597
  H       2.969025     -4.466485     -0.316067
  H       3.339336     -2.600021     -3.275018
  H       5.152730     -0.971407     -3.758873
  H       6.536519     -0.053758     -1.898452
  H       6.086173     -0.778205      0.445677
  H       4.262278     -2.390849      0.922693
  H       0.714111     -1.697913     -1.562051
  H      -1.057418     -0.681032     -0.156500
  H      -6.920664     -5.350956      6.295556
  H      -8.355947     -4.478128      5.687211
  H      -7.840323     -5.993444      4.913600
  H      -6.294084     -3.343284      4.956768
  H      -6.581190     -3.380797      2.484943
  H      -7.771657     -4.690839      2.652256
  H     -10.047084     -4.207892      3.436911
  H     -11.770034     -2.534232      4.030327
  H     -10.993659      1.140988      4.507771
  H     -12.236252      0.158116      3.719391
  H     -14.059971     -0.498663      5.030163
  H     -15.088098     -1.007570      7.234046
  H     -13.699476     -0.947447      9.304191
  H     -11.276471     -0.376141      9.146857
  H     -10.253076      0.114319      6.939576
  H      -8.761806      0.540271      4.104384
  H      -7.033636     -1.138196      3.518036
  H      -4.719385     -7.375795      6.927798
  H      -3.140488     -8.074317      7.362630
  H      -4.104957     -7.244371      8.602199
  H      -3.931530     -5.111377      7.337259
  H      -1.685666     -4.471382      7.857142
  H      -2.424105     -5.455202      9.137783
  H      -1.624394     -7.881896      9.439340
  H       0.334990     -9.384698      9.331778
  H       3.301848     -8.734388      7.089552
  H       2.310548    -10.071752      7.692031
  H       2.953796    -11.116218      9.697102
  H       4.302252    -11.155913     11.785350
  H       5.608947     -9.144737     12.465439
  H       5.537389     -7.092383     11.053566
  H       4.159732     -7.046944      8.991451
  H       2.319849     -6.614485      6.706323
  H       0.357784     -5.100209      6.826569
  N      -4.007527     -2.679900      5.691100
  H      -4.572706     -2.972696      6.494289
  H      -4.553707     -1.954540      5.215780
  H      -3.174778     -2.205800      6.078723
  N      -1.584282     -3.612830      4.954027
  N      -0.900717     -2.887140      5.510873
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.163789914945
  N      -2.932170     -3.495537      2.629997
  C      -2.546652     -4.342480      1.500209
  C      -2.128183     -5.717057      2.012400
  N      -3.082300     -6.183793      3.053993
  C      -4.416132     -6.522073      2.472587
  C      -5.494348     -6.306275      3.523848
  N      -5.318079     -4.977288      4.114909
  Mo     -3.401472     -4.440110      4.361227
  N      -2.848415     -5.837314      5.746387
  C      -1.930368     -6.808072      5.164327
  C      -2.548780     -7.324235      3.864510
  H      -1.737662     -7.668638      5.827292
  H      -0.942051     -6.354650      4.952565
  H      -3.400878     -7.967233      4.125890
  H      -1.841524     -7.916634      3.258426
  H      -6.477346     -6.432347      3.035458
  H      -5.425455     -7.100477      4.297257
  H      -4.597109     -5.835669      1.635819
  H      -4.412966     -7.556763      2.084826
  H      -1.706097     -3.925456      0.920845
  H      -3.386474     -4.453146      0.781141
  H      -1.144325     -5.641309      2.496872
  H      -2.060571     -6.447996      1.184303
  C      -3.773413     -1.764975      1.044751
  C      -3.035724     -2.064956      2.356165
  C      -1.681371     -1.276473      2.446102
  C      -0.566065     -1.800154      1.589182
  C       0.338300     -2.739522      2.102924
  C       1.325081     -3.302191      1.292428
  C       1.455407     -2.932494     -0.052625
  C       2.548306     -3.518966     -0.921297
  C       3.650896     -2.524331     -1.225771
  C       3.896042     -2.097115     -2.536308
  C       4.902996     -1.166716     -2.811701
  C       5.681408     -0.650593     -1.774546
  C       5.445371     -1.070437     -0.461203
  C       4.438129     -1.996503     -0.191248
  C       0.572445     -1.967653     -0.560205
  C      -0.419375     -1.412080      0.246719
  C      -7.451204     -5.064434      5.406602
  C      -6.548256     -4.279747      4.446470
  C      -7.314060     -3.825216      3.166138
  C      -8.383381     -2.808620      3.450580
  C      -9.732492     -3.169229      3.593480
  C     -10.702653     -2.222592      3.917233
  C     -10.361532     -0.875498      4.106329
  C     -11.420142      0.142604      4.475369
  C     -12.056602     -0.135443      5.821501
  C     -13.416139     -0.451491      5.928824
  C     -13.993776     -0.724411      7.172765
  C     -13.214909     -0.683212      8.330175
  C     -11.855236     -0.368041      8.235012
  C     -11.283307     -0.099495      6.991880
  C      -9.018613     -0.509572      3.957790
  C      -8.047121     -1.459744      3.635401
  C      -3.827315     -7.260593      7.529865
  C      -3.171613     -5.919680      7.160999
  C      -2.017067     -5.524774      8.136159
  C      -0.810845     -6.423265      8.144037
  C      -0.795916     -7.633823      8.855824
  C       0.307018     -8.485321      8.807669
  C       1.436811     -8.159292      8.043999
  C       2.629369     -9.090652      7.990633
  C       3.432252     -9.115099      9.275198
  C       3.469562    -10.256353     10.085247
  C       4.219166    -10.273384     11.265534
  C       4.948871     -9.146375     11.646800
  C       4.917348     -8.000652     10.845827
  C       4.158879     -7.984541      9.677793
  C       1.437198     -6.938836      7.357747
  C       0.336117     -6.083372      7.413222
  H      -4.745350     -2.280228      1.025281
  H      -3.196424     -2.093206      0.168721
  H      -3.951044     -0.683880      0.945210
  H      -3.652632     -1.637756      3.166735
  H      -1.899332     -0.229618      2.176166
  H      -1.356822     -1.286229      3.495243
  H       0.251990     -3.044978      3.145996
  H       2.008295     -4.048898      1.705614
  H       2.120103     -3.875241     -1.870975
  H       2.973295     -4.395123     -0.406696
  H       3.290383     -2.500381     -3.351903
  H       5.078215     -0.845158     -3.840314
  H       6.467963      0.075940     -1.986090
  H       6.049244     -0.671917      0.356521
  H       4.250636     -2.311278      0.838281
  H       0.666541     -1.648006     -1.602823
  H      -1.100753     -0.665732     -0.169115
  H      -6.890833     -5.341281      6.311861
  H      -8.326021     -4.468183      5.703488
  H      -7.818110     -5.990229      4.938156
  H      -6.261472     -3.345415      4.956839
  H      -6.559367     -3.396806      2.487827
  H      -7.751049     -4.704029      2.666275
  H     -10.024367     -4.212441      3.447581
  H     -11.744732     -2.532439      4.030575
  H     -10.962726      1.144656      4.482746
  H     -12.207764      0.156087      3.705432
  H     -14.030530     -0.483057      5.025434
  H     -15.055780     -0.969853      7.235550
  H     -13.662987     -0.895708      9.302424
  H     -11.238681     -0.332833      9.135431
  H     -10.218216      0.135437      6.922094
  H      -8.731086      0.536999      4.089044
  H      -7.005633     -1.147701      3.513177
  H      -4.722580     -7.408602      6.909238
  H      -3.147185     -8.107140      7.357324
  H      -4.124547     -7.281903      8.589717
  H      -3.942906     -5.145582      7.331153
  H      -1.701564     -4.503720      7.875666
  H      -2.454847     -5.487055      9.148542
  H      -1.662615     -7.913142      9.459558
  H       0.294705     -9.420207      9.374215
  H       3.285458     -8.779594      7.162361
  H       2.287881    -10.112789      7.764217
  H       2.908756    -11.144450      9.783017
  H       4.236676    -11.172651     11.884464
  H       5.541348     -9.159775     12.563353
  H       5.488917     -7.117356     11.136156
  H       4.132372     -7.083574      9.059891
  H       2.313466     -6.655781      6.768616
  H       0.353885     -5.137051      6.867381
  N      -3.962802     -2.693688      5.697131
  H      -4.524272     -2.982036      6.504614
  H      -4.507308     -1.964608      5.225477
  H      -3.125461     -2.224599      6.079342
  N      -1.549332     -3.658649      4.939410
  N      -0.836960     -2.948153      5.479310
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.164134265364
  N      -2.914194     -3.517806      2.627421
  C      -2.529391     -4.367936      1.500046
  C      -2.112607     -5.742126      2.014863
  N      -3.065405     -6.206711      3.058761
  C      -4.401823     -6.542691      2.481720
  C      -5.476239     -6.321781      3.536177
  N      -5.296702     -4.990582      4.120309
  Mo     -3.377293     -4.460421      4.363604
  N      -2.838916     -5.861370      5.752289
  C      -1.920680     -6.834017      5.174093
  C      -2.532061     -7.347551      3.869462
  H      -1.733966     -7.696275      5.836607
  H      -0.930387     -6.382404      4.968553
  H      -3.383171     -7.994582      4.123896
  H      -1.819515     -7.935525      3.265355
  H      -6.461327     -6.450726      3.052809
  H      -5.403030     -7.111989      4.313429
  H      -4.583349     -5.857333      1.644185
  H      -4.402509     -7.578092      2.095921
  H      -1.688169     -3.953657      0.919311
  H      -3.369558     -4.479405      0.781547
  H      -1.128086     -5.667779      2.498154
  H      -2.047015     -6.474105      1.187486
  C      -3.776850     -1.801938      1.036838
  C      -3.033131     -2.090086      2.347386
  C      -1.687088     -1.288757      2.433133
  C      -0.574484     -1.792882      1.560965
  C       0.347869     -2.723944      2.057997
  C       1.334204     -3.266375      1.233080
  C       1.445318     -2.884914     -0.110328
  C       2.537398     -3.448452     -0.994855
  C       3.623598     -2.436495     -1.301122
  C       3.852227     -1.997211     -2.610631
  C       4.844247     -1.051485     -2.887817
  C       5.624092     -0.531837     -1.853546
  C       5.404509     -0.963625     -0.541255
  C       4.412128     -1.905024     -0.269474
  C       0.543457     -1.929191     -0.601355
  C      -0.447253     -1.393402      0.219913
  C      -7.423984     -5.062899      5.421953
  C      -6.523462     -4.287443      4.452406
  C      -7.293564     -3.839786      3.172466
  C      -8.360094     -2.819348      3.453454
  C      -9.709745     -3.176180      3.600403
  C     -10.677552     -2.225459      3.919124
  C     -10.333399     -0.877890      4.098960
  C     -11.389285      0.145116      4.461944
  C     -12.021273     -0.118318      5.813091
  C     -13.381498     -0.428329      5.928669
  C     -13.955369     -0.686856      7.177382
  C     -13.171973     -0.637139      8.331356
  C     -11.811551     -0.327978      8.227942
  C     -11.243400     -0.073802      6.980102
  C      -8.989831     -0.515895      3.946888
  C      -8.020730     -1.470131      3.629589
  C      -3.838752     -7.291291      7.519508
  C      -3.180412     -5.948886      7.161853
  C      -2.038442     -5.554451      8.151814
  C      -0.832881     -6.453568      8.172412
  C      -0.827892     -7.665014      8.882860
  C       0.274105     -8.518191      8.846178
  C       1.413054     -8.192830      8.095987
  C       2.605276     -9.125241      8.055940
  C       3.396152     -9.145576      9.348019
  C       3.422446    -10.282920     10.163960
  C       4.159740    -10.295964     11.351975
  C       4.887910     -9.168759     11.735497
  C       4.867424     -8.026894     10.928652
  C       4.121476     -8.014861      9.752427
  C       1.423048     -6.971595      7.411247
  C       0.322730     -6.114488      7.455114
  H      -4.745088     -2.324192      1.023043
  H      -3.200616     -2.129748      0.160255
  H      -3.962911     -0.722656      0.933132
  H      -3.653137     -1.665654      3.157196
  H      -1.918540     -0.241703      2.175037
  H      -1.353622     -1.304926      3.479627
  H       0.277416     -3.038297      3.099857
  H       2.032477     -4.005808      1.633786
  H       2.104599     -3.801624     -1.943584
  H       2.979510     -4.323560     -0.492916
  H       3.245438     -2.403204     -3.424006
  H       5.006683     -0.720729     -3.915594
  H       6.399037      0.206635     -2.066500
  H       6.009657     -0.562516      0.274232
  H       4.237388     -2.229244      0.759339
  H       0.622241     -1.600226     -1.642217
  H      -1.142308     -0.652874     -0.183404
  H      -6.859938     -5.334874      6.326394
  H      -8.296243     -4.462882      5.718849
  H      -7.795148     -5.991155      4.961662
  H      -6.230824     -3.350419      4.954914
  H      -6.540883     -3.417409      2.488245
  H      -7.733884     -4.721239      2.680280
  H     -10.003894     -4.219694      3.461510
  H     -11.720166     -2.532376      4.035395
  H     -10.930466      1.146549      4.457697
  H     -12.179700      0.152129      3.694824
  H     -13.999464     -0.466397      5.027993
  H     -15.018000     -0.927733      7.246560
  H     -13.617104     -0.838387      9.307325
  H     -11.191440     -0.286184      9.125612
  H     -10.177758      0.156536      6.904041
  H      -8.699982      0.530884      4.071048
  H      -6.978764     -1.160982      3.504293
  H      -4.727320     -7.437956      6.888958
  H      -3.156348     -8.137009      7.352335
  H      -4.147552     -7.315546      8.575938
  H      -3.955428     -5.176581      7.323696
  H      -1.720155     -4.533052      7.895361
  H      -2.487856     -5.517456      9.159124
  H      -1.702051     -7.943688      9.476015
  H       0.253762     -9.453822      9.411224
  H       3.268839     -8.817174      7.232568
  H       2.265192    -10.147936      7.830119
  H       2.862501    -11.171074      9.860365
  H       4.168650    -11.192249     11.975369
  H       5.470562     -9.178986     12.658347
  H       5.437767     -7.143366     11.220723
  H       4.103613     -7.116870      9.129932
  H       2.306287     -6.689293      6.832303
  H       0.348795     -5.167397      6.911084
  N      -3.922042     -2.706770      5.700089
  H      -4.480009     -2.990805      6.511589
  H      -4.465386     -1.974974      5.231204
  H      -3.080913     -2.241581      6.077028
  N      -1.516786     -3.702169      4.923554
  N      -0.776275     -3.007393      5.445544
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.164430615117
  N      -2.896535     -3.540299      2.621649
  C      -2.510930     -4.394793      1.498241
  C      -2.096015     -5.767735      2.017836
  N      -3.048590     -6.229074      3.063367
  C      -4.386860     -6.563081      2.489319
  C      -5.458599     -6.336720      3.545592
  N      -5.276290     -5.003341      4.122681
  Mo     -3.354442     -4.478877      4.364068
  N      -2.831059     -5.882216      5.757786
  C      -1.913017     -6.857981      5.185021
  C      -2.516538     -7.369741      3.875687
  H      -1.733545     -7.721411      5.848035
  H      -0.920229     -6.409334      4.986127
  H      -3.367040     -8.020271      4.122957
  H      -1.798366     -7.954002      3.274716
  H      -6.445286     -6.468464      3.066275
  H      -5.382023     -7.122810      4.326858
  H      -4.568038     -5.879175      1.650505
  H      -4.390820     -7.599354      2.105959
  H      -1.668346     -3.983973      0.916662
  H      -3.350360     -4.508118      0.779206
  H      -1.111423     -5.693954      2.500988
  H      -2.031340     -6.501692      1.192080
  C      -3.775922     -1.839636      1.022991
  C      -3.028710     -2.115777      2.334046
  C      -1.690199     -1.303256      2.417050
  C      -0.579961     -1.788903      1.531216
  C       0.358727     -2.712174      2.012436
  C       1.345130     -3.234496      1.174496
  C       1.439079     -2.841162     -0.166683
  C       2.530911     -3.381725     -1.065517
  C       3.600692     -2.352608     -1.372351
  C       3.814547     -1.902437     -2.680638
  C       4.791525     -0.941484     -2.958644
  C       5.570933     -0.417187     -1.926442
  C       5.366049     -0.859712     -0.615389
  C       4.388638     -1.816350     -0.342757
  C       0.519896     -1.894294     -0.642097
  C      -0.470090     -1.377924      0.192151
  C      -7.397289     -5.063146      5.434602
  C      -6.500021     -4.295665      4.456010
  C      -7.275359     -3.854398      3.177273
  C      -8.338961     -2.830451      3.456425
  C      -9.688926     -3.183775      3.608518
  C     -10.654155     -2.229446      3.924188
  C     -10.306937     -0.881638      4.095882
  C     -11.359710      0.145723      4.455282
  C     -11.985451     -0.104503      5.811820
  C     -13.346269     -0.407990      5.937011
  C     -13.914770     -0.653326      7.190787
  C     -13.125318     -0.596810      8.340267
  C     -11.764225     -0.294185      8.227247
  C     -11.201450     -0.053180      6.974406
  C      -8.962944     -0.523276      3.939128
  C      -7.996480     -1.481072      3.624795
  C      -3.854449     -7.316327      7.508819
  C      -3.191798     -5.973461      7.161920
  C      -2.062776     -5.580256      8.167107
  C      -0.857513     -6.479376      8.199504
  C      -0.861876     -7.692695      8.906809
  C       0.239469     -8.546991      8.880473
  C       1.387335     -8.220714      8.144438
  C       2.579552     -9.153518      8.116418
  C       3.358064     -9.171305      9.416021
  C       3.373740    -10.305985     10.235930
  C       4.098117    -10.316380     11.431832
  C       4.823634     -9.189021     11.819803
  C       4.813779     -8.049768     11.009033
  C       4.081144     -8.040584      9.824304
  C       1.406383     -6.997696      7.463149
  C       0.306535     -6.139531      7.496532
  H      -4.740955     -2.367778      1.013588
  H      -3.199361     -2.168175      0.147002
  H      -3.969117     -0.762120      0.914133
  H      -3.652598     -1.692766      3.141813
  H      -1.933477     -0.255964      2.170649
  H      -1.349014     -1.326099      3.461140
  H       0.302425     -3.035875      3.052555
  H       2.057419     -3.966627      1.563542
  H       2.094557     -3.732036     -2.013663
  H       2.989550     -4.255394     -0.575918
  H       3.208027     -2.311975     -3.492407
  H       4.942534     -0.602465     -3.985451
  H       6.334170      0.333171     -2.140026
  H       5.970992     -0.455117      0.198496
  H       4.225247     -2.148987      0.685202
  H       0.584952     -1.555998     -1.680799
  H      -1.177619     -0.642960     -0.199364
  H      -6.829121     -5.330584      6.337799
  H      -8.267233     -4.460080      5.732203
  H      -7.772357     -5.993664      4.981957
  H      -6.202169     -3.356222      4.951292
  H      -6.525389     -3.437594      2.486762
  H      -7.719381     -4.738190      2.692706
  H      -9.985339     -4.227459      3.475995
  H     -11.697107     -2.533713      4.044242
  H     -10.899600      1.146462      4.439929
  H     -12.153891      0.147159      3.692071
  H     -13.968996     -0.451262      5.039879
  H     -14.977978     -0.889251      7.267419
  H     -13.566249     -0.787756      9.320181
  H     -11.139357     -0.247174      9.121331
  H     -10.135306      0.172128      6.891008
  H      -8.670772      0.523558      4.057054
  H      -6.954226     -1.174558      3.495642
  H      -4.735912     -7.461020      6.867871
  H      -3.170783     -8.162219      7.348230
  H      -4.175657     -7.342350      8.561459
  H      -3.969636     -5.202005      7.314575
  H      -1.742135     -4.558167      7.915746
  H      -2.523763     -5.545022      9.169246
  H      -1.743265     -7.971933      9.488861
  H       0.211509     -9.484146      9.442616
  H       3.250507     -8.846770      7.298612
  H       2.241463    -10.176594      7.889530
  H       2.815415    -11.194100      9.929322
  H       4.098742    -11.210653     12.058142
  H       5.395892     -9.197060     12.749132
  H       5.381984     -7.165986     11.304562
  H       4.071626     -7.144617      9.198744
  H       2.296391     -6.714870      6.894977
  H       0.340622     -5.190995      6.955629
  N      -3.884959     -2.717181      5.699458
  H      -4.439292     -2.996861      6.515010
  H      -4.427874     -1.983786      5.232473
  H      -3.040731     -2.254642      6.070874
  N      -1.486452     -3.742896      4.906544
  N      -0.718052     -3.064927      5.409703
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.164682474955
  N      -2.879579     -3.562414      2.613639
  C      -2.492274     -4.422201      1.495460
  C      -2.079399     -5.793265      2.021437
  N      -3.032472     -6.250356      3.068256
  C      -4.372120     -6.582188      2.496102
  C      -5.442026     -6.350130      3.553084
  N      -5.256703     -5.014974      4.123606
  Mo     -3.332526     -4.495115      4.363794
  N      -2.824007     -5.900201      5.763335
  C      -1.907350     -6.880591      5.196849
  C      -2.502923     -7.390734      3.883049
  H      -1.736430     -7.744919      5.860986
  H      -0.911447     -6.436485      5.004685
  H      -3.353316     -8.044067      4.123003
  H      -1.779198     -7.971990      3.285899
  H      -6.429934     -6.483818      3.076838
  H      -5.363464     -7.132504      4.338051
  H      -4.552069     -5.899781      1.655812
  H      -4.379137     -7.619332      2.115225
  H      -1.647883     -4.015429      0.913316
  H      -3.330171     -4.538128      0.775080
  H      -1.095093     -5.719574      2.505026
  H      -2.015086     -6.529930      1.197977
  C      -3.771769     -1.876220      1.005907
  C      -3.021998     -2.141177      2.317759
  C      -1.689476     -1.320003      2.398200
  C      -0.581841     -1.788468      1.499472
  C       0.372184     -2.704011      1.965478
  C       1.359062     -3.206145      1.115537
  C       1.437164     -2.800905     -0.222965
  C       2.529168     -3.318186     -1.134988
  C       3.581892     -2.271701     -1.441988
  C       3.782299     -1.812451     -2.749232
  C       4.743643     -0.836124     -3.027866
  C       5.520666     -0.305161     -1.997333
  C       5.329122     -0.756572     -0.687336
  C       4.367269     -1.728609     -0.414049
  C       0.501566     -1.863025     -0.683418
  C      -0.487982     -1.366007      0.162805
  C      -7.371561     -5.064082      5.445593
  C      -6.477594     -4.303401      4.458883
  C      -7.258328     -3.867318      3.181916
  C      -8.319071     -2.840334      3.460638
  C      -9.669307     -3.190467      3.617187
  C     -10.632072     -2.233146      3.931232
  C     -10.281912     -0.885433      4.097167
  C     -11.331616      0.145586      4.454649
  C     -11.951589     -0.093892      5.815751
  C     -13.313151     -0.390220      5.949375
  C     -13.876816     -0.624628      7.207363
  C     -13.081704     -0.564257      8.352680
  C     -11.719790     -0.268858      8.231243
  C     -11.161854     -0.038759      6.974233
  C      -8.937507     -0.530372      3.936461
  C      -7.973606     -1.491077      3.623447
  C      -3.872426     -7.334836      7.500115
  C      -3.203290     -5.993165      7.162104
  C      -2.086113     -5.602350      8.181434
  C      -0.881871     -6.502322      8.224695
  C      -0.895880     -7.717565      8.928631
  C       0.204235     -8.573577      8.912140
  C       1.360788     -8.246927      8.190042
  C       2.552616     -9.180443      8.173981
  C       3.318627     -9.195541      9.481011
  C       3.323535    -10.327440     10.304898
  C       4.034389    -10.334890     11.508840
  C       4.756673     -9.207122     11.901526
  C       4.757627     -8.070596     11.086822
  C       4.039110     -8.064651      9.893270
  C       1.389154     -7.022141      7.512342
  C       0.290325     -6.162355      7.535701
  H      -4.734595     -2.408335      1.000893
  H      -3.195394     -2.206855      0.130703
  H      -3.970058     -0.800213      0.891462
  H      -3.649296     -1.718045      3.123070
  H      -1.942579     -0.272243      2.163555
  H      -1.340928     -1.349997      3.439870
  H       0.329001     -3.037275      3.003463
  H       2.084786     -3.930681      1.493563
  H       2.090028     -3.666354     -2.082634
  H       3.004335     -4.189686     -0.657325
  H       3.177508     -2.227072     -3.559678
  H       4.884263     -0.490282     -4.053849
  H       6.271722      0.457230     -2.211369
  H       5.932317     -0.346886      0.125264
  H       4.214130     -2.068130      0.613204
  H       0.554072     -1.515221     -1.719469
  H      -1.207180     -0.636512     -0.217376
  H      -6.799434     -5.327777      6.347361
  H      -8.239322     -4.458398      5.744341
  H      -7.750370     -5.996397      4.999673
  H      -6.174973     -3.362056      4.947960
  H      -6.511320     -3.455286      2.485402
  H      -7.706133     -4.752898      2.704169
  H      -9.967869     -4.234088      3.489255
  H     -11.675331     -2.535067      4.054394
  H     -10.870221      1.145563      4.430237
  H     -12.129321      0.143039      3.695163
  H     -13.940305     -0.436472      5.055511
  H     -14.940707     -0.855081      7.290523
  H     -13.518852     -0.746675      9.335883
  H     -11.090461     -0.218958      9.122008
  H     -10.095085      0.180925      6.884417
  H      -8.643129      0.516311      4.049953
  H      -6.931123     -1.186874      3.490923
  H      -4.747345     -7.476595      6.849607
  H      -3.189418     -8.182500      7.346723
  H      -4.205430     -7.360731      8.549040
  H      -3.982241     -5.220947      7.305390
  H      -1.762490     -4.579902      7.934832
  H      -2.557619     -5.568281      9.178713
  H      -1.784209     -7.996799      9.499995
  H       0.168454     -9.512183      9.471361
  H       3.230909     -8.875254      7.361712
  H       2.216316    -10.203870      7.946231
  H       2.767122    -11.215647      9.995177
  H       4.026610    -11.227077     12.138031
  H       5.317932     -9.212673     12.837530
  H       5.323185     -7.186310     11.386001
  H       4.038069     -7.170795      9.264659
  H       2.285753     -6.739156      6.954760
  H       0.332864     -5.212508      6.997911
  N      -3.850628     -2.724851      5.697383
  H      -4.400098     -3.000596      6.517607
  H      -4.394783     -1.991200      5.232153
  H      -3.003824     -2.263339      6.062163
  N      -1.457489     -3.781175      4.888980
  N      -0.660664     -3.121847      5.372156
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.164901520126
  N      -2.864231     -3.584575      2.605705
  C      -2.473839     -4.449834      1.493705
  C      -2.063041     -5.818664      2.026972
  N      -3.017291     -6.271055      3.074538
  C      -4.357854     -6.600301      2.503032
  C      -5.426926     -6.362840      3.559620
  N      -5.238183     -5.026722      4.124967
  Mo     -3.311738     -4.510245      4.364829
  N      -2.817488     -5.917238      5.770012
  C      -1.903371     -6.903243      5.210048
  C      -2.491331     -7.411421      3.891988
  H      -1.741893     -7.768395      5.875532
  H      -0.903845     -6.464986      5.024568
  H      -3.342077     -8.066942      4.124407
  H      -1.762289     -7.990147      3.298919
  H      -6.415574     -6.496941      3.085027
  H      -5.348347     -7.142588      4.347364
  H      -4.535712     -5.919058      1.661401
  H      -4.367634     -7.638127      2.124144
  H      -1.627219     -4.047043      0.911721
  H      -3.309199     -4.568930      0.770886
  H      -1.079379     -5.744708      2.511603
  H      -1.998443     -6.558395      1.206163
  C      -3.766996     -1.911429      0.989673
  C      -3.014097     -2.166457      2.301708
  C      -1.686063     -1.338829      2.378623
  C      -0.581446     -1.791033      1.467277
  C       0.387801     -2.698042      1.918480
  C       1.375365     -3.179733      1.057200
  C       1.438027     -2.762901     -0.278367
  C       2.530347     -3.256520     -1.202870
  C       3.564643     -2.192144     -1.510830
  C       3.752566     -1.726748     -2.817740
  C       4.697158     -0.734746     -3.097924
  C       5.469676     -0.193821     -2.069251
  C       5.290451     -0.651121     -0.759605
  C       4.345263     -1.638871     -0.484749
  C       0.486142     -1.834751     -0.724317
  C      -0.503210     -1.357446      0.133191
  C      -7.348288     -5.066568      5.455243
  C      -6.456431     -4.311591      4.462320
  C      -7.241494     -3.878793      3.187103
  C      -8.299091     -2.848627      3.465952
  C      -9.649914     -3.195094      3.625034
  C     -10.610067     -2.234769      3.937821
  C     -10.256473     -0.887608      4.100351
  C     -11.302969      0.147092      4.456094
  C     -11.919544     -0.083533      5.820250
  C     -13.282398     -0.371069      5.959441
  C     -13.843543     -0.596283      7.220164
  C     -13.044578     -0.535455      8.362706
  C     -11.681318     -0.248960      8.235718
  C     -11.125902     -0.028030      6.975987
  C      -8.911309     -0.536311      3.937659
  C      -7.950142     -1.499927      3.625528
  C      -3.890551     -7.348958      7.495259
  C      -3.213316     -6.009948      7.163872
  C      -2.106074     -5.622721      8.195530
  C      -0.903655     -6.524544      8.248292
  C      -0.927398     -7.741718      8.948704
  C       0.170973     -8.599970      8.941395
  C       1.335874     -8.273432      8.232842
  C       2.527045     -9.207832      8.228718
  C       3.280360     -9.219842      9.543124
  C       3.274544    -10.348803     10.371036
  C       3.971231    -10.352820     11.583162
  C       4.689532     -9.224259     11.980736
  C       4.701309     -8.090635     11.162031
  C       3.997657     -8.088463      9.959424
  C       1.373583     -7.046988      7.558700
  C       0.276213     -6.185147      7.572568
  H      -4.728528     -2.445817      0.989945
  H      -3.192259     -2.245105      0.114663
  H      -3.968675     -0.836642      0.869811
  H      -3.643464     -1.742086      3.105040
  H      -1.947357     -0.290447      2.155664
  H      -1.329982     -1.376088      3.417691
  H       0.357454     -3.040608      2.954144
  H       2.114455     -3.896030      1.424650
  H       2.088868     -3.604094     -2.149659
  H       3.022710     -4.124582     -0.736444
  H       3.151110     -2.149015     -3.626684
  H       4.828155     -0.384416     -4.123631
  H       6.207677      0.580862     -2.284430
  H       5.890219     -0.233732      0.051573
  H       4.201548     -1.982865      0.542344
  H       0.526773     -1.477248     -1.757172
  H      -1.233948     -0.633865     -0.235995
  H      -6.773415     -5.327705      6.355952
  H      -8.214054     -4.458413      5.754840
  H      -7.730605     -5.999981      5.014546
  H      -6.149548     -3.369099      4.946743
  H      -6.496880     -3.471079      2.485522
  H      -7.693282     -4.765291      2.714876
  H      -9.951001     -4.238285      3.499778
  H     -11.653901     -2.534020      4.062471
  H     -10.839667      1.146018      4.425063
  H     -12.103009      0.142468      3.699115
  H     -13.912534     -0.417704      5.067733
  H     -14.908508     -0.819954      7.307621
  H     -13.479751     -0.710690      9.348058
  H     -11.048921     -0.198856      9.124265
  H     -10.058111      0.184669      6.881976
  H      -8.614352      0.509897      4.048514
  H      -6.907198     -1.198328      3.490977
  H      -4.759891     -7.487175      6.836615
  H      -3.209969     -8.199747      7.349132
  H      -4.233962     -7.372916      8.540817
  H      -3.991588     -5.235419      7.298403
  H      -1.778796     -4.600355      7.953069
  H      -2.586482     -5.589046      9.188558
  H      -1.822264     -8.020406      9.509995
  H       0.127323     -9.539919      9.497735
  H       3.212578     -8.904473      7.421911
  H       2.192444    -10.231647      8.000441
  H       2.720525    -11.237361     10.058136
  H       3.955091    -11.242827     12.215235
  H       5.239192     -9.226874     12.923580
  H       5.263595     -7.205500     11.464951
  H       4.005091     -7.196838      9.327737
  H       2.276463     -6.764185      7.011302
  H       0.327359     -5.234248      7.037655
  N      -3.819711     -2.731829      5.697071
  H      -4.362568     -3.004914      6.522622
  H      -4.367429     -1.999387      5.234069
  H      -2.970945     -2.269502      6.053969
  N      -1.429872     -3.818414      4.872915
  N      -0.603260     -3.180746      5.334607
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.165095114731
  N      -2.851259     -3.608752      2.599502
  C      -2.455407     -4.478959      1.494445
  C      -2.047300     -5.845568      2.035464
  N      -3.003993     -6.292964      3.082632
  C      -4.344864     -6.618944      2.509928
  C      -5.414626     -6.376546      3.564637
  N      -5.222076     -5.040521      4.126903
  Mo     -3.293423     -4.526642      4.368096
  N      -2.813461     -5.936202      5.778164
  C      -1.902156     -6.927877      5.224916
  C      -2.482896     -7.433798      3.902707
  H      -1.750392     -7.793783      5.891787
  H      -0.898738     -6.496071      5.046194
  H      -3.334564     -8.090720      4.127468
  H      -1.748940     -8.010638      3.313919
  H      -6.403272     -6.508948      3.089536
  H      -5.338827     -7.155243      4.353858
  H      -4.519449     -5.938330      1.667186
  H      -4.357011     -7.657182      2.132280
  H      -1.605686     -4.079645      0.914310
  H      -3.286635     -4.601422      0.767344
  H      -1.064847     -5.771280      2.522243
  H      -1.981470     -6.588470      1.217483
  C      -3.762574     -1.947152      0.976354
  C      -3.006041     -2.193404      2.288051
  C      -1.681536     -1.360638      2.360553
  C      -0.579768     -1.796857      1.437256
  C       0.405278     -2.693479      1.874659
  C       1.394036     -3.154383      1.003073
  C       1.441486     -2.726936     -0.329563
  C       2.534505     -3.196648     -1.265502
  C       3.548286     -2.113546     -1.576176
  C       3.725021     -1.646353     -2.884000
  C       4.651196     -0.638175     -3.167499
  C       5.416218     -0.082394     -2.141201
  C       5.247942     -0.541170     -0.830672
  C       4.321060     -1.545144     -0.552489
  C       0.472921     -1.809985     -0.762031
  C      -0.516944     -1.353049      0.105710
  C      -7.329641     -5.072057      5.462365
  C      -6.437809     -4.321809      4.465815
  C      -7.225345     -3.889880      3.191907
  C      -8.278885     -2.855596      3.470904
  C      -9.630771     -3.197053      3.631234
  C     -10.587491     -2.232955      3.942893
  C     -10.229165     -0.886853      4.103192
  C     -11.271628      0.152359      4.457079
  C     -11.886569     -0.070047      5.823330
  C     -13.251353     -0.346240      5.966247
  C     -13.811675     -0.562777      7.228784
  C     -13.009932     -0.504586      8.369457
  C     -11.644713     -0.229580      8.238753
  C     -11.090125     -0.017283      6.977203
  C      -8.882775     -0.540624      3.939659
  C      -7.925141     -1.507949      3.628496
  C      -3.909456     -7.363888      7.493154
  C      -3.224271     -6.027733      7.167432
  C      -2.126056     -5.644458      8.210475
  C      -0.924641     -6.547050      8.270738
  C      -0.956079     -7.767086      8.965964
  C       0.141628     -8.626092      8.966175
  C       1.314013     -8.297188      8.271237
  C       2.505784     -9.230736      8.277733
  C       3.246014     -9.240286      9.599579
  C       3.231305    -10.367664     10.429553
  C       3.913215    -10.368845     11.649966
  C       4.625109     -9.238723     12.054485
  C       4.645932     -8.106700     11.233719
  C       3.957720     -8.107705     10.021985
  C       1.358961     -7.068278      7.602140
  C       0.261898     -6.205952      7.608034
  H      -4.723271     -2.482939      0.982420
  H      -3.190353     -2.284209      0.101072
  H      -3.966730     -0.873406      0.851400
  H      -3.636206     -1.767213      3.090068
  H      -1.949963     -0.311688      2.148745
  H      -1.318144     -1.404696      3.396982
  H       0.387637     -3.044384      2.908059
  H       2.146739     -3.861301      1.360797
  H       2.091402     -3.546389     -2.210760
  H       3.045220     -4.059226     -0.808742
  H       3.129199     -2.080091     -3.691010
  H       4.773599     -0.286790     -4.193879
  H       6.139866      0.704994     -2.358875
  H       5.841913     -0.112203     -0.021306
  H       4.185656     -1.890107      0.475379
  H       0.502353     -1.442904     -1.791267
  H      -1.259599     -0.636553     -0.253260
  H      -6.753941     -5.332082      6.362794
  H      -8.193605     -4.461308      5.761957
  H      -7.715195     -6.005717      5.024977
  H      -6.127146     -3.379125      4.947538
  H      -6.481983     -3.486652      2.486444
  H      -7.681770     -4.776176      2.723813
  H      -9.935392     -4.239389      3.507653
  H     -11.632282     -2.528543      4.068127
  H     -10.805315      1.149732      4.420900
  H     -12.073194      0.147377      3.701745
  H     -13.883590     -0.390853      5.075960
  H     -14.878186     -0.777643      7.319125
  H     -13.444450     -0.673037      9.356253
  H     -11.010088     -0.181714      9.125803
  H     -10.020854      0.186376      6.880394
  H      -8.582233      0.504713      4.048810
  H      -6.881361     -1.209948      3.492736
  H      -4.773382     -7.499119      6.826916
  H      -3.231465     -8.217864      7.354384
  H      -4.262699     -7.385269      8.535439
  H      -4.001221     -5.250520      7.294009
  H      -1.796177     -4.621731      7.972992
  H      -2.614256     -5.612490      9.199731
  H      -1.856674     -8.047112      9.517275
  H       0.091684     -9.568127      9.518388
  H       3.198128     -8.927141      7.476904
  H       2.174423    -10.255127      8.047555
  H       2.681604    -11.257166     10.111840
  H       3.890191    -11.257738     12.283352
  H       5.162673     -9.238812     13.004248
  H       5.203056     -7.220100     11.541932
  H       3.972220     -7.217283      9.388776
  H       2.267305     -6.783751      7.064811
  H       0.319868     -5.253562      7.076673
  N      -3.794194     -2.741177      5.699835
  H      -4.329532     -3.013261      6.530646
  H      -4.347184     -2.011076      5.239422
  H      -2.944211     -2.276755      6.048588
  N      -1.404688     -3.857377      4.860081
  N      -0.546527     -3.245667      5.298638
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.165265921901
  N      -2.839888     -3.635842      2.595281
  C      -2.435055     -4.509924      1.497862
  C      -2.030898     -5.874631      2.046828
  N      -2.992076     -6.316866      3.091758
  C      -4.332374     -6.638784      2.515315
  C      -5.404812     -6.392187      3.566357
  N      -5.208323     -5.057401      4.128178
  Mo     -3.277683     -4.545588      4.373021
  N      -2.812207     -5.958265      5.787121
  C      -1.903515     -6.955265      5.240719
  C      -2.477537     -7.458755      3.914523
  H      -1.761263     -7.821806      5.908945
  H      -0.896146     -6.530086      5.068780
  H      -3.331010     -8.115758      4.131899
  H      -1.739509     -8.034954      3.330218
  H      -6.392472     -6.520584      3.088046
  H      -5.334966     -7.171644      4.355535
  H      -4.502206     -5.958098      1.671756
  H      -4.346263     -7.677113      2.137984
  H      -1.580799     -4.113214      0.922334
  H      -3.259829     -4.635672      0.763815
  H      -1.050469     -5.800284      2.537453
  H      -1.962577     -6.620597      1.231707
  C      -3.757613     -1.984499      0.966006
  C      -2.997775     -2.222877      2.277402
  C      -1.676552     -1.385289      2.345525
  C      -0.577322     -1.804665      1.410781
  C       0.424611     -2.688560      1.835174
  C       1.415035     -3.127833      0.954073
  C       1.446849     -2.690827     -0.375727
  C       2.540642     -3.136353     -1.322419
  C       3.530967     -2.033469     -1.638888
  C       3.697392     -1.569820     -2.949326
  C       4.602806     -0.544801     -3.239057
  C       5.357080      0.031866     -2.216367
  C       5.198787     -0.422978     -0.903273
  C       4.292525     -1.443851     -0.618858
  C       0.460742     -1.786912     -0.795484
  C      -0.530268     -1.351424      0.081713
  C      -7.315647     -5.081857      5.465248
  C      -6.421665     -4.335081      4.467952
  C      -7.209633     -3.901305      3.194840
  C      -8.257906     -2.861697      3.474030
  C      -9.611243     -3.196599      3.635528
  C     -10.563362     -2.227723      3.946489
  C     -10.198750     -0.883142      4.104807
  C     -11.235971      0.161629      4.457208
  C     -11.849740     -0.052638      5.825299
  C     -13.216919     -0.314787      5.971594
  C     -13.776837     -0.522625      7.235709
  C     -12.972267     -0.469761      8.374612
  C     -11.604640     -0.208967      8.240531
  C     -11.050463     -0.005314      6.977388
  C      -8.850787     -0.543473      3.940290
  C      -7.897816     -1.515552      3.629915
  C      -3.929016     -7.381748      7.492674
  C      -3.236818     -6.048070      7.172075
  C      -2.147361     -5.668430      8.225966
  C      -0.946045     -6.570582      8.292606
  C      -0.982934     -7.793558      8.982507
  C       0.115199     -8.651864      8.989237
  C       1.293936     -8.319063      8.307049
  C       2.487435     -9.250239      8.323575
  C       3.214232     -9.257244      9.652908
  C       3.192513    -10.383967     10.483649
  C       3.859068    -10.382280     11.712427
  C       4.562088     -9.249620     12.125241
  C       4.590102     -8.118309     11.303694
  C       3.917903     -8.122521     10.082789
  C       1.343795     -7.087754      7.642809
  C       0.245899     -6.226422      7.641640
  H      -4.717295     -2.521979      0.977247
  H      -3.187443     -2.324398      0.090521
  H      -3.964393     -0.911791      0.836398
  H      -3.628165     -1.794963      3.078549
  H      -1.951886     -0.335926      2.144721
  H      -1.306167     -1.435871      3.379326
  H       0.419961     -3.046759      2.866449
  H       2.181901     -3.823985      1.302700
  H       2.096418     -3.491969     -2.264994
  H       3.071537     -3.990728     -0.873335
  H       3.109728     -2.019763     -3.753420
  H       4.717322     -0.196561     -4.267398
  H       6.064548      0.832498     -2.438793
  H       5.784379      0.022342     -0.096662
  H       4.164601     -1.785521      0.411043
  H       0.479041     -1.410522     -1.820904
  H      -1.285644     -0.643556     -0.267625
  H      -6.741092     -5.342423      6.366186
  H      -8.178042     -4.468465      5.764036
  H      -7.704036     -6.014848      5.028929
  H      -6.107749     -3.393281      4.949249
  H      -6.466217     -3.502920      2.486737
  H      -7.671567     -4.786161      2.729450
  H      -9.920604     -4.237681      3.513380
  H     -11.609409     -2.518488      4.072424
  H     -10.765509      1.156913      4.416533
  H     -12.038938      0.157744      3.703369
  H     -13.851252     -0.355273      5.082631
  H     -14.845249     -0.726553      7.328693
  H     -13.406450     -0.631414      9.362674
  H     -10.967756     -0.165468      9.126166
  H      -9.979384      0.187153      6.877994
  H      -8.545466      0.500614      4.047952
  H      -6.852884     -1.222331      3.492875
  H      -4.787146     -7.515320      6.818760
  H      -3.252906     -8.238351      7.361772
  H      -4.292173     -7.400251      8.531565
  H      -4.012392     -5.268336      7.291302
  H      -1.816007     -4.644863      7.994168
  H      -2.642839     -5.639304      9.211656
  H      -1.888257     -8.076132      9.524637
  H       0.060745     -9.596053      9.537291
  H       3.186236     -8.945158      7.528986
  H       2.160624    -10.275486      8.090932
  H       2.649065    -11.275170     10.160059
  H       3.830666    -11.270787     12.346114
  H       5.087090     -9.247109     13.081980
  H       5.140134     -7.229468     11.618216
  H       3.937925     -7.232572      9.449109
  H       2.256565     -6.800374      7.114602
  H       0.308484     -5.272823      7.113110
  N      -3.774958     -2.754592      5.705073
  H      -4.303625     -3.027342      6.539942
  H      -4.333499     -2.027323      5.246953
  H      -2.924713     -2.287681      6.047150
  N      -1.381809     -3.899212      4.850522
  N      -0.490895     -3.318238      5.264498
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.165414424856
  N      -2.830056     -3.665991      2.593232
  C      -2.411869     -4.542586      1.504283
  C      -2.013086     -5.905747      2.061352
  N      -2.981100     -6.342757      3.101866
  C      -4.319686     -6.660029      2.518823
  C      -5.396906     -6.410416      3.564415
  N      -5.196653     -5.078047      4.128701
  Mo     -3.264524     -4.567316      4.379601
  N      -2.812393     -5.983168      5.796881
  C      -1.906433     -6.985257      5.256980
  C      -2.475056     -7.486279      3.927471
  H      -1.772947     -7.852214      5.926549
  H      -0.895216     -6.566837      5.091172
  H      -3.331573     -8.141296      4.138599
  H      -1.734660     -8.063923      3.347551
  H      -6.382472     -6.532567      3.080054
  H      -5.336089     -7.192470      4.351902
  H      -4.483322     -5.978487      1.674823
  H      -4.334326     -7.698098      2.140783
  H      -1.551369     -4.147294      0.936829
  H      -3.227258     -4.671593      0.760109
  H      -1.035627     -5.831781      2.557740
  H      -1.940942     -6.654594      1.249079
  C      -3.751383     -2.023891      0.958191
  C      -2.989618     -2.255081      2.269996
  C      -1.671829     -1.412402      2.335016
  C      -0.574607     -1.812747      1.389065
  C       0.446054     -2.680872      1.800894
  C       1.438622     -3.096874      0.910751
  C       1.453533     -2.651440     -0.416364
  C       2.547717     -3.072195     -1.373757
  C       3.510203     -1.948102     -1.701072
  C       3.666395     -1.494783     -3.016387
  C       4.547597     -0.452040     -3.317032
  C       5.287574      0.153178     -2.300422
  C       5.139086     -0.290879     -0.982535
  C       4.256843     -1.329532     -0.687219
  C       0.448399     -1.762976     -0.823749
  C      -0.544289     -1.350652      0.062467
  C      -7.306045     -5.097028      5.463605
  C      -6.407871     -4.352260      4.468490
  C      -7.194100     -3.914158      3.195503
  C      -8.235762     -2.867858      3.474590
  C      -9.590845     -3.194591      3.638028
  C     -10.537095     -2.219739      3.948283
  C     -10.164633     -0.877019      4.103696
  C     -11.195308      0.174590      4.454486
  C     -11.808133     -0.030706      5.824412
  C     -13.178089     -0.275871      5.974147
  C     -13.737796     -0.474097      7.239851
  C     -12.930202     -0.428587      8.376917
  C     -11.559795     -0.184968      8.239390
  C     -11.005841      0.009141      6.974641
  C      -8.814844     -0.545488      3.937295
  C      -7.867769     -1.523551      3.627844
  C      -3.946599     -7.401619      7.495433
  C      -3.248404     -6.070280      7.178214
  C      -2.166309     -5.693512      8.241112
  C      -0.965429     -6.595674      8.313915
  C      -1.006890     -7.819938      9.001392
  C       0.091435     -8.677787      9.014834
  C       1.275410     -8.343005      8.342773
  C       2.470327     -9.272093      8.370203
  C       3.183432     -9.275525      9.707015
  C       3.155301    -10.401362     10.538814
  C       3.805997    -10.395924     11.775981
  C       4.499033     -9.260054     12.196788
  C       4.533657     -8.129706     11.374157
  C       3.877971     -8.137987     10.144101
  C       1.329273     -7.111061      7.680105
  C       0.230728     -6.250494      7.671560
  H      -4.709437     -2.564162      0.972902
  H      -3.181538     -2.365556      0.083183
  H      -3.961596     -0.952353      0.824281
  H      -3.620481     -1.825904      3.070260
  H      -1.954545     -0.362775      2.145968
  H      -1.294854     -1.469910      3.366196
  H       0.455294     -3.045358      2.830161
  H       2.220676     -3.780343      1.250750
  H       2.102570     -3.438722     -2.311766
  H       3.101821     -3.914602     -0.930107
  H       3.089681     -1.966992     -3.815623
  H       4.654317     -0.112282     -4.349035
  H       5.976176      0.967754     -2.531246
  H       5.713481      0.176867     -0.180586
  H       4.136169     -1.662570      0.346365
  H       0.454771     -1.377796     -1.845402
  H      -1.313597     -0.653367     -0.277572
  H      -6.734539     -5.359673      6.365840
  H      -8.167255     -4.481154      5.760803
  H      -7.696577     -6.028548      5.026067
  H      -6.091455     -3.412347      4.951643
  H      -6.449220     -3.521250      2.485958
  H      -7.662455     -4.796426      2.731591
  H      -9.906170     -4.234100      3.517906
  H     -11.584641     -2.504440      4.075605
  H     -10.719544      1.167201      4.409238
  H     -11.999670      0.172808      3.702124
  H     -13.814623     -0.310649      5.086534
  H     -14.808403     -0.664786      7.335561
  H     -13.364196     -0.582733      9.366255
  H     -10.920512     -0.147451      9.123561
  H      -9.932687      0.188081      6.872543
  H      -8.503564      0.497055      4.042740
  H      -6.821444     -1.236372      3.488785
  H      -4.798975     -7.535248      6.814331
  H      -3.271726     -8.260365      7.373062
  H      -4.319136     -7.416348      8.531035
  H      -4.022346     -5.288022      7.291058
  H      -1.833353     -4.669405      8.013810
  H      -2.668011     -5.666090      9.223669
  H      -1.915987     -8.103581      9.536565
  H       0.033218     -9.622792      9.561080
  H       3.175662     -8.966689      7.581560
  H       2.147746    -10.298343      8.136229
  H       2.618950    -11.294788     10.209585
  H       3.772691    -11.283865     12.410219
  H       5.011057     -9.254216     13.160511
  H       5.075718     -7.238093     11.694726
  H       3.902916     -7.248645      9.509768
  H       2.245527     -6.822361      7.158700
  H       0.296888     -5.297223      7.142944
  N      -3.763126     -2.772586      5.712815
  H      -4.287317     -3.047800      6.549686
  H      -4.326626     -2.048371      5.256042
  H      -2.913875     -2.303081      6.050997
  N      -1.360942     -3.943462      4.844063
  N      -0.436910     -3.397983      5.232350
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.165556266928
  N      -2.824992     -3.698578      2.595103
  C      -2.387238     -4.575127      1.515502
  C      -1.994969     -5.937230      2.080313
  N      -2.972485     -6.369508      3.113568
  C      -4.307614     -6.681973      2.520240
  C      -5.392126     -6.432183      3.558582
  N      -5.188869     -5.104079      4.129798
  Mo     -3.256408     -4.591527      4.389414
  N      -2.812792     -6.010561      5.807803
  C      -1.910264     -7.017231      5.272544
  C      -2.477237     -7.515610      3.941597
  H      -1.783195     -7.884293      5.943278
  H      -0.895630     -6.605499      5.110442
  H      -3.338803     -8.164953      4.149516
  H      -1.738318     -8.098423      3.364815
  H      -6.374129     -6.545257      3.064673
  H      -5.343773     -7.219527      4.341739
  H      -4.463887     -5.998310      1.676645
  H      -4.320969     -7.719197      2.139760
  H      -1.518507     -4.178967      0.961036
  H      -3.188997     -4.707420      0.756836
  H      -1.021558     -5.864226      2.584559
  H      -1.917495     -6.688493      1.270633
  C      -3.743309     -2.062013      0.955432
  C      -2.982617     -2.288822      2.268982
  C      -1.667471     -1.442153      2.334330
  C      -0.571640     -1.820106      1.377038
  C       0.469924     -2.669468      1.775742
  C       1.464842     -3.059633      0.876462
  C       1.460991     -2.606134     -0.447818
  C       2.554069     -3.001620     -1.416970
  C       3.482763     -1.855092     -1.763227
  C       3.628944     -1.422138     -3.086548
  C       4.481716     -0.361380     -3.405467
  C       5.202969      0.282646     -2.399268
  C       5.063901     -0.140496     -1.073514
  C       4.209791     -1.197191     -0.759953
  C       0.435301     -1.735244     -0.842071
  C      -0.559263     -1.348579      0.053305
  C      -7.303781     -5.120647      5.456865
  C      -6.398735     -4.375521      4.468147
  C      -7.179960     -3.930287      3.193993
  C      -8.213190     -2.875291      3.471697
  C      -9.570364     -3.191644      3.638506
  C     -10.509152     -2.208942      3.946711
  C     -10.126886     -0.868340      4.096361
  C     -11.149466      0.192155      4.443626
  C     -11.762953     -0.001849      5.814966
  C     -13.136344     -0.225498      5.967108
  C     -13.697329     -0.411748      7.234033
  C     -12.887553     -0.375743      8.369907
  C     -11.513731     -0.153882      8.229959
  C     -10.958513      0.028342      6.963963
  C      -8.774958     -0.547152      3.926698
  C      -7.835334     -1.533097      3.619519
  C      -3.956187     -7.421689      7.506234
  C      -3.253584     -6.092956      7.187625
  C      -2.174064     -5.717751      8.254319
  C      -0.975625     -6.622704      8.333139
  C      -1.021983     -7.844176      9.025413
  C       0.074634     -8.703920      9.046727
  C       1.262298     -8.373630      8.378933
  C       2.456585     -9.303058      8.419445
  C       3.155921     -9.301096      9.763626
  C       3.121170    -10.424990     10.597866
  C       3.755826    -10.414309     11.843260
  C       4.438983     -9.274801     12.270402
  C       4.480452     -8.146496     11.445279
  C       3.841333     -8.160249     10.206366
  C       1.320532     -7.145254      7.710157
  C       0.223184     -6.283134      7.692892
  H      -4.699309     -2.605907      0.970170
  H      -3.170939     -2.403831      0.082115
  H      -3.957075     -0.991560      0.818279
  H      -3.614309     -1.858987      3.068354
  H      -1.957215     -0.391836      2.159947
  H      -1.284790     -1.509287      3.362880
  H       0.494320     -3.040091      2.802738
  H       2.263240     -3.728457      1.207805
  H       2.107524     -3.385982     -2.347248
  H       3.135809     -3.826930     -0.976401
  H       3.066720     -1.924777     -3.877529
  H       4.580857     -0.037967     -4.443467
  H       5.869430      1.111396     -2.644243
  H       5.623534      0.357846     -0.279582
  H       4.095988     -1.513827      0.279549
  H       0.428127     -1.341633     -1.860200
  H      -1.343573     -0.663512     -0.277100
  H      -6.738023     -5.387122      6.361601
  H      -8.164727     -4.502936      5.751155
  H      -7.694858     -6.049848      5.014939
  H      -6.081489     -3.438666      4.956225
  H      -6.431458     -3.544131      2.484678
  H      -7.655843     -4.808601      2.730148
  H      -9.893187     -4.229280      3.522287
  H     -11.558499     -2.485829      4.076504
  H     -10.666766      1.181235      4.393290
  H     -11.954522      0.193307      3.691969
  H     -13.774337     -0.252913      5.080288
  H     -14.770619     -0.585667      7.331713
  H     -13.322514     -0.520543      9.360241
  H     -10.872723     -0.124092      9.113186
  H      -9.882832      0.190138      6.859861
  H      -8.456275      0.493592      4.027704
  H      -6.787341     -1.253743      3.477087
  H      -4.804083     -7.558197      6.820101
  H      -3.281937     -8.282116      7.393102
  H      -4.335722     -7.430418      8.539353
  H      -4.025053     -5.307819      7.296782
  H      -1.837744     -4.694631      8.027069
  H      -2.678814     -5.687393      9.235196
  H      -1.933529     -8.123796      9.558525
  H       0.012497     -9.646378      9.596944
  H       3.168970     -9.001166      7.635813
  H       2.135946    -10.330253      8.186970
  H       2.591871    -11.321003     10.264261
  H       3.717435    -11.300845     12.479193
  H       4.937916     -9.264439     13.240936
  H       5.014627     -7.251790     11.770566
  H       3.871165     -7.272268      9.570345
  H       2.239073     -6.860284      7.190701
  H       0.293027     -5.333597      7.158108
  N      -3.764808     -2.796859      5.726170
  H      -4.289376     -3.077868      6.560825
  H      -4.331328     -2.075418      5.268913
  H      -2.918620     -2.325261      6.066321
  N      -1.343808     -3.988537      4.842473
  N      -0.386383     -3.484725      5.204290
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.165667844936
  N      -2.832853     -3.711650      2.601061
  C      -2.382023     -4.585012      1.525064
  C      -1.993020     -5.947502      2.091676
  N      -2.976417     -6.378846      3.119442
  C      -4.308308     -6.690059      2.518645
  C      -5.397717     -6.444143      3.553120
  N      -5.194710     -5.119664      4.131741
  Mo     -3.263922     -4.602087      4.396706
  N      -2.815792     -6.022045      5.812443
  C      -1.915088     -7.029299      5.275972
  C      -2.487332     -7.526973      3.947558
  H      -1.786257     -7.895825      5.947058
  H      -0.900112     -6.619215      5.110981
  H      -3.353241     -8.169242      4.159314
  H      -1.754707     -8.116822      3.369723
  H      -6.377095     -6.551384      3.052616
  H      -5.356558     -7.236253      4.331842
  H      -4.461452     -6.004330      1.676178
  H      -4.318526     -7.726354      2.135429
  H      -1.508418     -4.185952      0.980353
  H      -3.174728     -4.717986      0.756795
  H      -1.021939     -5.875725      2.600485
  H      -1.912561     -6.699001      1.282440
  C      -3.738850     -2.069455      0.962168
  C      -2.982974     -2.300588      2.277980
  C      -1.666063     -1.456523      2.349059
  C      -0.569537     -1.824836      1.388468
  C       0.479775     -2.667305      1.782434
  C       1.476326     -3.046929      0.880548
  C       1.466337     -2.589868     -0.442420
  C       2.558216     -2.977034     -1.416068
  C       3.470877     -1.822155     -1.776704
  C       3.615881     -1.407084     -3.105871
  C       4.456343     -0.340508     -3.437938
  C       5.166339      0.327271     -2.439194
  C       5.028041     -0.077676     -1.107685
  C       4.186075     -1.140183     -0.781007
  C       0.433546     -1.724952     -0.831849
  C      -0.562369     -1.348459      0.066287
  C      -7.315703     -5.139227      5.449110
  C      -6.405282     -4.391202      4.467471
  C      -7.180886     -3.940727      3.191205
  C      -8.208871     -2.880055      3.466482
  C      -9.567140     -3.190003      3.637047
  C     -10.501241     -2.202078      3.942739
  C     -10.113081     -0.862426      4.085888
  C     -11.130852      0.203854      4.429417
  C     -11.746723      0.016814      5.800702
  C     -13.122271     -0.193706      5.952369
  C     -13.685684     -0.372778      7.219256
  C     -12.876180     -0.342705      8.355535
  C     -11.500236     -0.134110      8.216051
  C     -10.942600      0.041005      6.950077
  C      -8.760090     -0.547631      3.912575
  C      -7.825088     -1.538843      3.607996
  C      -3.949559     -7.428298      7.520581
  C      -3.248713     -6.100283      7.194762
  C      -2.163265     -5.722802      8.255098
  C      -0.966641     -6.630345      8.333988
  C      -1.012546     -7.846572      9.035613
  C       0.082546     -8.708168      9.059221
  C       1.268476     -8.384907      8.384861
  C       2.461489     -9.315778      8.429843
  C       3.156792     -9.312110      9.776174
  C       3.122447    -10.436512     10.609781
  C       3.752549    -10.424530     11.857489
  C       4.430730     -9.283145     12.287606
  C       4.471852     -8.154394     11.463091
  C       3.837249     -8.169425     10.221830
  C       1.326179     -7.162121      7.705981
  C       0.230143     -6.298317      7.685925
  H      -4.694651     -2.613802      0.972199
  H      -3.162559     -2.409995      0.090932
  H      -3.951903     -0.998770      0.825759
  H      -3.614900     -1.870731      3.077161
  H      -1.955439     -0.404590      2.183769
  H      -1.283704     -1.531855      3.377089
  H       0.508944     -3.040906      2.808207
  H       2.280582     -3.710045      1.209500
  H       2.110838     -3.374350     -2.340584
  H       3.153462     -3.791949     -0.973913
  H       3.062459     -1.928432     -3.890956
  H       4.554686     -0.031191     -4.480313
  H       5.823189      1.160603     -2.694437
  H       5.578643      0.439555     -0.319514
  H       4.072597     -1.442818      0.262711
  H       0.421291     -1.328710     -1.849406
  H      -1.351379     -0.667267     -0.260850
  H      -6.755046     -5.408719      6.356183
  H      -8.177861     -4.521855      5.740653
  H      -7.704708     -6.066866      5.002155
  H      -6.090051     -3.456538      4.960542
  H      -6.428456     -3.558852      2.483839
  H      -7.660774     -4.816208      2.726058
  H      -9.894490     -4.226715      3.525360
  H     -11.551529     -2.474001      4.075478
  H     -10.643596      1.190613      4.376633
  H     -11.935204      0.207063      3.676965
  H     -13.759865     -0.216554      5.065121
  H     -14.760619     -0.536482      7.316657
  H     -13.313018     -0.481922      9.345861
  H     -10.859461     -0.109128      9.099614
  H      -9.865368      0.192330      6.846157
  H      -8.437000      0.492228      4.008641
  H      -6.776195     -1.264554      3.462210
  H      -4.797634     -7.570218      6.835630
  H      -3.273838     -8.288118      7.411734
  H      -4.328356     -7.432158      8.554023
  H      -4.019006     -5.314408      7.306463
  H      -1.825366     -4.701456      8.022040
  H      -2.663914     -5.686588      9.237861
  H      -1.922470     -8.120500      9.574442
  H       0.020827     -9.646244      9.616951
  H       3.176174     -9.016778      7.647185
  H       2.140167    -10.343124      8.198784
  H       2.596950    -11.333948     10.273956
  H       3.714483    -11.311449     12.492937
  H       4.926000     -9.271590     13.260018
  H       5.002078     -7.258147     11.790632
  H       3.866384     -7.280950      9.586447
  H       2.243188     -6.882712      7.180791
  H       0.299521     -5.353489      7.142699
  N      -3.786583     -2.813122      5.738174
  H      -4.320385     -3.100256      6.564756
  H      -4.348888     -2.090647      5.277522
  H      -2.944117     -2.343600      6.089218
  N      -1.346086     -4.004749      4.849018
  N      -0.375504     -3.521610      5.203121
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.165792982070
  N      -2.852718     -3.712953      2.612157
  C      -2.388569     -4.580014      1.536931
  C      -2.000234     -5.943443      2.102247
  N      -2.988824     -6.377160      3.123559
  C      -4.315914     -6.691410      2.514292
  C      -5.410631     -6.454830      3.545785
  N      -5.212548     -5.134192      4.134294
  Mo     -3.286681     -4.604934      4.403783
  N      -2.821173     -6.022250      5.814474
  C      -1.920208     -7.026514      5.272887
  C      -2.503524     -7.526529      3.951017
  H      -1.781870     -7.891089      5.944524
  H      -0.907827     -6.613300      5.098728
  H      -3.373946     -8.159026      4.173392
  H      -1.782327     -8.126883      3.369369
  H      -6.387206     -6.558860      3.039129
  H      -5.373279     -7.252295      4.319067
  H      -4.468703     -6.003407      1.673600
  H      -4.319051     -7.726520      2.127563
  H      -1.511173     -4.175293      1.002650
  H      -3.172786     -4.712931      0.759774
  H      -1.031295     -5.872361      2.615212
  H      -1.916368     -6.693800      1.292224
  C      -3.737202     -2.056717      0.977402
  C      -2.990794     -2.298722      2.296865
  C      -1.669309     -1.461934      2.380517
  C      -0.568945     -1.827923      1.423132
  C       0.481478     -2.668136      1.820212
  C       1.480851     -3.047009      0.921466
  C       1.472772     -2.592343     -0.402323
  C       2.564821     -2.982020     -1.374513
  C       3.467621     -1.825514     -1.754088
  C       3.617601     -1.436581     -3.090551
  C       4.451805     -0.370285     -3.439157
  C       5.150313      0.323333     -2.449918
  C       5.006583     -0.055165     -1.111210
  C       4.170877     -1.117473     -0.768060
  C       0.439835     -1.728649     -0.794820
  C      -0.558662     -1.352225      0.100594
  C      -7.342007     -5.163102      5.437243
  C      -6.426503     -4.409106      4.464916
  C      -7.194650     -3.954414      3.185061
  C      -8.217613     -2.887943      3.456013
  C      -9.576454     -3.191829      3.633907
  C     -10.505729     -2.198426      3.936365
  C     -10.112122     -0.859151      4.068550
  C     -11.125166      0.213111      4.407487
  C     -11.743888      0.033383      5.778490
  C     -13.121344     -0.165125      5.929339
  C     -13.687334     -0.336862      7.196111
  C     -12.878505     -0.311429      8.333032
  C     -11.500696     -0.114919      8.194354
  C     -10.940497      0.052934      6.928498
  C      -8.758720     -0.550417      3.887850
  C      -7.828388     -1.547187      3.586698
  C      -3.928515     -7.424208      7.542151
  C      -3.235436     -6.095400      7.202372
  C      -2.136643     -5.710614      8.246546
  C      -0.941728     -6.621039      8.321378
  C      -0.982821     -7.828493      9.038498
  C       0.110112     -8.692874      9.060278
  C       1.289142     -8.381286      8.368423
  C       2.479426     -9.315788      8.410927
  C       3.176964     -9.316135      9.756097
  C       3.149075    -10.445310     10.583473
  C       3.782185    -10.437777     11.829745
  C       4.457082     -9.296153     12.264402
  C       4.491610     -8.162640     11.446151
  C       3.853724     -8.173118     10.206595
  C       1.342343     -7.167285      7.673755
  C       0.248447     -6.300701      7.655204
  H      -4.693801     -2.599723      0.978022
  H      -3.154562     -2.394774      0.109463
  H      -3.946790     -0.984973      0.844341
  H      -3.623839     -1.869604      3.095536
  H      -1.953209     -0.407438      2.222078
  H      -1.293215     -1.546300      3.410061
  H       0.509206     -3.039859      2.846487
  H       2.285753     -3.707422      1.254665
  H       2.117952     -3.396739     -2.291734
  H       3.169197     -3.785704     -0.923877
  H       3.073134     -1.978220     -3.868156
  H       4.554191     -0.081396     -4.487005
  H       5.802186      1.156498     -2.718206
  H       5.547867      0.482735     -0.330427
  H       4.052781     -1.399901      0.280815
  H       0.427758     -1.336022     -1.814655
  H      -1.346690     -0.671390     -0.229518
  H      -6.787056     -5.434930      6.347237
  H      -8.207480     -4.548631      5.725140
  H      -7.725379     -6.089896      4.983815
  H      -6.116795     -3.476045      4.963900
  H      -6.436998     -3.577146      2.480938
  H      -7.677526     -4.827363      2.718186
  H      -9.907955     -4.228054      3.530296
  H     -11.556487     -2.465467      4.075194
  H     -10.633285      1.197467      4.352155
  H     -11.928406      0.218195      3.653793
  H     -13.758230     -0.184372      5.041482
  H     -14.763708     -0.491252      7.292997
  H     -13.317346     -0.444961      9.323275
  H     -10.860514     -0.093669      9.078465
  H      -9.861928      0.194761      6.824922
  H      -8.431613      0.488921      3.975679
  H      -6.778960     -1.278038      3.435045
  H      -4.779540     -7.575830      6.862741
  H      -3.248575     -8.281106      7.436389
  H      -4.301645     -7.422176      8.577720
  H      -4.006062     -5.310910      7.321223
  H      -1.798652     -4.692340      8.000319
  H      -2.626391     -5.663863      9.234329
  H      -1.887297     -8.093380      9.590870
  H       0.052325     -9.623776      9.630337
  H       3.193699     -9.018822      7.627086
  H       2.154688    -10.342040      8.179345
  H       2.626296    -11.342960     10.243956
  H       3.749076    -11.328262     12.460493
  H       4.954815     -9.287991     13.235608
  H       5.019201     -7.266188     11.777353
  H       3.877137     -7.280864      9.576260
  H       2.254083     -6.897076      7.134711
  H       0.313956     -5.362988      7.099011
  N      -3.832975     -2.828164      5.751472
  H      -4.391348     -3.122669      6.558832
  H      -4.378594     -2.098675      5.282073
  H      -2.996914     -2.368361      6.129071
  N      -1.365919     -4.003220      4.864513
  N      -0.392225     -3.531421      5.224262
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.165853843067
  N      -2.865196     -3.705825      2.618383
  C      -2.395896     -4.568786      1.541698
  C      -2.004910     -5.932401      2.104845
  N      -2.994805     -6.370177      3.122877
  C      -4.318995     -6.688725      2.509384
  C      -5.416339     -6.459879      3.539929
  N      -5.223796     -5.140929      4.134512
  Mo     -3.302197     -4.602273      4.404854
  N      -2.822317     -6.015538      5.813309
  C      -1.919669     -7.016451      5.267909
  C      -2.508630     -7.519216      3.949865
  H      -1.773760     -7.879475      5.939843
  H      -0.910179     -6.598783      5.087366
  H      -3.380011     -8.148081      4.178714
  H      -1.793121     -8.124001      3.365657
  H      -6.391823     -6.565076      3.031512
  H      -5.377427     -7.259942      4.310294
  H      -4.473373     -5.999268      1.670148
  H      -4.316497     -7.722971      2.120241
  H      -1.518171     -4.160143      1.011035
  H      -3.177839     -4.702069      0.762327
  H      -1.036902     -5.860346      2.619485
  H      -1.918454     -6.681192      1.293590
  C      -3.740191     -2.042186      0.985966
  C      -2.999674     -2.289901      2.307712
  C      -1.676672     -1.456308      2.400671
  C      -0.572165     -1.825005      1.448879
  C       0.476020     -2.664740      1.853136
  C       1.477398     -3.049627      0.959440
  C       1.473980     -2.601935     -0.366677
  C       2.567352     -2.999200     -1.334157
  C       3.467753     -1.845147     -1.726656
  C       3.622370     -1.474553     -3.067755
  C       4.455498     -0.411131     -3.427624
  C       5.148043      0.298010     -2.445229
  C       4.999473     -0.061995     -1.101942
  C       4.164964     -1.121548     -0.747590
  C       0.443952     -1.737949     -0.766396
  C      -0.556631     -1.355260      0.124246
  C      -7.357309     -5.177435      5.429964
  C      -6.440839     -4.419438      4.461751
  C      -7.205665     -3.964289      3.179964
  C      -8.226043     -2.894819      3.448518
  C      -9.584971     -3.195535      3.631626
  C     -10.511447     -2.199218      3.932953
  C     -10.114898     -0.860130      4.058662
  C     -11.125132      0.215347      4.395935
  C     -11.745205      0.038931      5.766732
  C     -13.123481     -0.154106      5.917229
  C     -13.690588     -0.322530      7.183954
  C     -12.882070     -0.299245      8.321149
  C     -11.503453     -0.108203      8.182828
  C     -10.942149      0.056359      6.917034
  C      -8.761526     -0.554593      3.872656
  C      -7.833910     -1.554297      3.572669
  C      -3.911612     -7.418320      7.551516
  C      -3.226148     -6.087420      7.204074
  C      -2.120549     -5.695548      8.238525
  C      -0.925590     -6.606235      8.311463
  C      -0.963079     -7.808882      9.036975
  C       0.128695     -8.674760      9.056604
  C       1.302970     -8.369584      8.353803
  C       2.491100     -9.307056      8.391154
  C       3.191626     -9.315137      9.734648
  C       3.169545    -10.450545     10.553611
  C       3.807085    -10.450700     11.797675
  C       4.480674     -9.310637     12.238373
  C       4.509182     -8.170849     11.428627
  C       3.866684     -8.173612     10.191496
  C       1.353104     -7.159878      7.651562
  C       0.260486     -6.291623      7.635218
  H      -4.697332     -2.584197      0.981423
  H      -3.154223     -2.378972      0.119822
  H      -3.947834     -0.969852      0.854865
  H      -3.635243     -1.862274      3.105212
  H      -1.956846     -0.400620      2.243486
  H      -1.307028     -1.544307      3.432236
  H       0.500334     -3.031008      2.881255
  H       2.280111     -3.709484      1.299175
  H       2.121879     -3.426053     -2.246550
  H       3.174256     -3.796007     -0.874651
  H       3.082499     -2.028301     -3.840023
  H       4.561629     -0.136583     -4.478952
  H       5.798983      1.128988     -2.722443
  H       5.535964      0.488287     -0.326494
  H       4.042796     -1.389783      0.304539
  H       0.434631     -1.351918     -1.789117
  H      -1.341978     -0.674303     -0.211873
  H      -6.804077     -5.449242      6.341056
  H      -8.225437     -4.566024      5.716389
  H      -7.736297     -6.104654      4.973760
  H      -6.135043     -3.486315      4.962895
  H      -6.445556     -3.589606      2.477154
  H      -7.689805     -4.836440      2.712870
  H      -9.918659     -4.231537      3.533007
  H     -11.562283     -2.463624      4.076151
  H     -10.630483      1.198279      4.339784
  H     -11.927805      0.222072      3.641619
  H     -13.760084     -0.171652      5.029130
  H     -14.767585     -0.472683      7.280608
  H     -13.321791     -0.430219      9.311347
  H     -10.863554     -0.088638      9.067189
  H      -9.863011      0.193930      6.813593
  H      -8.432251      0.484460      3.955645
  H      -6.784310     -1.287965      3.417181
  H      -4.764433     -7.576310      6.875818
  H      -3.227667     -8.272130      7.446578
  H      -4.281003     -7.414320      8.588474
  H      -3.999299     -5.306028      7.327024
  H      -1.784143     -4.679005      7.983037
  H      -2.603730     -5.642148      9.229193
  H      -1.864059     -8.068920      9.597300
  H       0.073708     -9.601832      9.633147
  H       3.204616     -9.008814      7.607065
  H       2.163697    -10.331647      8.155698
  H       2.647907    -11.346993     10.209181
  H       3.778448    -11.345903     12.421934
  H       4.982004     -9.308491     13.207764
  H       5.035722     -7.275621     11.764737
  H       3.885143     -7.276563      9.567826
  H       2.261488     -6.894653      7.104405
  H       0.323473     -5.357482      7.072588
  N      -3.861556     -2.833742      5.756153
  H      -4.443443     -3.130091      6.545926
  H      -4.387391     -2.094662      5.279248
  H      -3.030034     -2.386752      6.157971
  N      -1.382824     -3.994463      4.873127
  N      -0.412312     -3.523630      5.242266
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.165905358294
  N      -2.873614     -3.697301      2.622169
  C      -2.401160     -4.557126      1.543786
  C      -2.006336     -5.920481      2.104963
  N      -2.996377     -6.363188      3.120599
  C      -4.318466     -6.686163      2.504232
  C      -5.417506     -6.464659      3.534403
  N      -5.230489     -5.146818      4.134059
  Mo     -3.312758     -4.599493      4.403574
  N      -2.821177     -6.008520      5.811560
  C      -1.916653     -7.006414      5.263419
  C      -2.507898     -7.511558      3.947231
  H      -1.764980     -7.868104      5.935638
  H      -0.909810     -6.584339      5.078382
  H      -3.378820     -8.139884      4.179384
  H      -1.794780     -8.117542      3.361295
  H      -6.392602     -6.572369      3.025953
  H      -5.375193     -7.266647      4.302490
  H      -4.474887     -5.995138      1.666649
  H      -4.310861     -7.719459      2.112601
  H      -1.524052     -4.145299      1.014587
  H      -3.182539     -4.691362      0.764124
  H      -1.039196     -5.846430      2.620963
  H      -1.916730     -6.667528      1.292376
  C      -3.745768     -2.031028      0.990134
  C      -3.009629     -2.280674      2.313871
  C      -1.687452     -1.447218      2.415384
  C      -0.578109     -1.818854      1.470055
  C       0.468260     -2.656602      1.883036
  C       1.471908     -3.048350      0.995058
  C       1.473063     -2.609767     -0.333968
  C       2.568451     -3.015138     -1.295655
  C       3.465746     -1.863401     -1.701879
  C       3.624996     -1.512539     -3.047714
  C       4.456008     -0.451670     -3.419862
  C       5.141568      0.274755     -2.445252
  C       4.988209     -0.065378     -1.097306
  C       4.155926     -1.122491     -0.730740
  C       0.445443     -1.746932     -0.742509
  C      -0.557625     -1.357368      0.142589
  C      -7.366439     -5.188963      5.424441
  C      -6.450348     -4.428466      4.457991
  C      -7.213463     -3.974858      3.174752
  C      -8.231313     -2.902550      3.441461
  C      -9.590322     -3.200093      3.629402
  C     -10.513909     -2.201072      3.930587
  C     -10.114285     -0.862391      4.051262
  C     -11.121401      0.216101      4.388313
  C     -11.742228      0.042129      5.759034
  C     -13.121241     -0.145523      5.909598
  C     -13.688973     -0.311444      7.176386
  C     -12.880355     -0.291054      8.313565
  C     -11.500994     -0.105430      8.175192
  C     -10.939086      0.056653      6.909349
  C      -8.760914     -0.560047      3.860219
  C      -7.836133     -1.562449      3.560378
  C      -3.897815     -7.414338      7.555444
  C      -3.219868     -6.080680      7.203544
  C      -2.111407     -5.681410      8.232355
  C      -0.915357     -6.590843      8.305007
  C      -0.949818     -7.790253      9.036233
  C       0.141354     -8.656871      9.054265
  C       1.312129     -8.355739      8.343792
  C       2.498585     -9.295515      8.375769
  C       3.200612     -9.313850      9.718223
  C       3.185108    -10.457466     10.525844
  C       3.825784    -10.467524     11.768281
  C       4.495851     -9.329209     12.218701
  C       4.517508     -8.181133     11.420459
  C       3.871862     -8.174076     10.185032
  C       1.359855     -7.148587      7.637104
  C       0.267932     -6.279357      7.622459
  H      -4.703391     -2.572192      0.983127
  H      -3.158125     -2.367990      0.125246
  H      -3.952217     -0.958447      0.859229
  H      -3.649300     -1.855204      3.109355
  H      -1.965246     -0.390836      2.258445
  H      -1.324621     -1.537597      3.449192
  H       0.489297     -3.015994      2.913513
  H       2.272566     -3.706941      1.342181
  H       2.125199     -3.455170     -2.202932
  H       3.177923     -3.804241     -0.826264
  H       3.090513     -2.079763     -3.813932
  H       4.565865     -0.192602     -4.474739
  H       5.790758      1.103819     -2.732163
  H       5.519162      0.498622     -0.327920
  H       4.029698     -1.375349      0.324714
  H       0.439150     -1.368541     -1.768284
  H      -1.340931     -0.677675     -0.200746
  H      -6.813533     -5.459286      6.336188
  H      -8.237096     -4.580612      5.709744
  H      -7.741447     -6.117410      4.967399
  H      -6.147490     -3.494346      4.959138
  H      -6.451989     -3.603040      2.471884
  H      -7.699104     -4.846813      2.708795
  H      -9.926242     -4.235749      3.534848
  H     -11.564823     -2.462895      4.077909
  H     -10.623822      1.197559      4.331884
  H     -11.923859      0.225243      3.633754
  H     -13.757920     -0.160811      5.021505
  H     -14.766547     -0.457411      7.273091
  H     -13.320574     -0.420101      9.303803
  H     -10.861033     -0.088151      9.059565
  H      -9.859419      0.189992      6.805791
  H      -8.429360      0.478580      3.939465
  H      -6.786326     -1.298893      3.401515
  H      -4.751605     -7.577315      6.882228
  H      -3.209993     -8.265048      7.450864
  H      -4.264924     -7.410001      8.593261
  H      -3.996852     -5.303423      7.328380
  H      -1.777548     -4.665933      7.969416
  H      -2.590559     -5.623023      9.224698
  H      -1.848248     -8.047081      9.602093
  H       0.088643     -9.581295      9.635261
  H       3.212110     -8.993748      7.592959
  H       2.169575    -10.318113      8.133688
  H       2.666185    -11.352498     10.173679
  H       3.802240    -11.369016     12.383650
  H       4.999682     -9.334782     13.186789
  H       5.041218     -7.287223     11.764411
  H       3.884740     -7.270729      9.570361
  H       2.265985     -6.886421      7.084711
  H       0.329138     -5.347527      7.055705
  N      -3.880002     -2.837525      5.758794
  H      -4.490586     -3.131786      6.527316
  H      -4.378141     -2.084522      5.273922
  H      -3.052843     -2.409708      6.189107
  N      -1.395910     -3.988528      4.876641
  N      -0.427511     -3.520179      5.254148
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.165947643931
  N      -2.876153     -3.690251      2.622710
  C      -2.402689     -4.548468      1.543092
  C      -2.004706     -5.911541      2.102839
  N      -2.993845     -6.358305      3.117627
  C      -4.315377     -6.683953      2.500735
  C      -5.414317     -6.467417      3.531726
  N      -5.230584     -5.150062      4.134074
  Mo     -3.314806     -4.597410      4.401114
  N      -2.818277     -6.004663      5.809628
  C      -1.912759     -7.000929      5.260283
  C      -2.502932     -7.506498      3.943509
  H      -1.758988     -7.862194      5.932411
  H      -0.907169     -6.576476      5.073975
  H      -3.372545     -8.136988      4.174749
  H      -1.788684     -8.110335      3.356773
  H      -6.389929     -6.577483      3.024973
  H      -5.368248     -7.270466      4.298522
  H      -4.473766     -5.991440      1.664741
  H      -4.304871     -7.716403      2.106955
  H      -1.526399     -4.135082      1.013688
  H      -3.184533     -4.683494      0.764154
  H      -1.038086     -5.835505      2.619483
  H      -1.912594     -6.657124      1.289155
  C      -3.750063     -2.025049      0.989617
  C      -3.016188     -2.273759      2.314600
  C      -1.695894     -1.438873      2.421983
  C      -0.583017     -1.812195      1.481227
  C       0.462801     -2.647370      1.900507
  C       1.468072     -3.043520      1.016376
  C       1.471687     -2.611943     -0.314795
  C       2.568526     -3.022716     -1.272395
  C       3.461264     -1.871844     -1.690973
  C       3.624432     -1.539052     -3.040931
  C       4.451717     -0.479313     -3.424463
  C       5.129489      0.264173     -2.457317
  C       4.972083     -0.057766     -1.105348
  C       4.143567     -1.113826     -0.727461
  C       0.444904     -1.751047     -0.729733
  C      -0.559982     -1.357230      0.151548
  C      -7.367072     -5.193532      5.422709
  C      -6.451965     -4.433034      4.455445
  C      -7.215180     -3.982406      3.171398
  C      -8.231201     -2.908085      3.437131
  C      -9.590321     -3.203318      3.627849
  C     -10.511770     -2.202544      3.929783
  C     -10.109766     -0.864387      4.048426
  C     -11.114398      0.216021      4.386688
  C     -11.735944      0.042324      5.757068
  C     -13.115647     -0.140491      5.907306
  C     -13.684083     -0.305992      7.173846
  C     -12.875495     -0.290084      8.311115
  C     -11.495431     -0.109390      8.173082
  C     -10.932844      0.052304      6.907489
  C      -8.756301     -0.564337      3.854280
  C      -7.833640     -1.568472      3.553671
  C      -3.891259     -7.414119      7.553243
  C      -3.218028     -6.078113      7.201041
  C      -2.110973     -5.673779      8.229784
  C      -0.913462     -6.581284      8.303758
  C      -0.946358     -7.779221      9.037675
  C       0.144878     -8.645674      9.055761
  C       1.314360     -8.345892      8.342449
  C       2.500200     -9.286469      8.371725
  C       3.200684     -9.313862      9.714680
  C       3.191897    -10.465562     10.510851
  C       3.832463    -10.484296     11.753263
  C       4.495516     -9.346536     12.215278
  C       4.510200     -8.190297     11.428667
  C       3.864756     -8.174706     10.193218
  C       1.360906     -7.139756      7.634040
  C       0.268924     -6.270485      7.619419
  H      -4.708612     -2.564656      0.983058
  H      -3.162932     -2.364057      0.125229
  H      -3.955032     -0.952348      0.857246
  H      -3.659833     -1.850176      3.108033
  H      -1.972135     -0.381939      2.265870
  H      -1.337970     -1.531533      3.457362
  H       0.482080     -3.001756      2.932709
  H       2.267817     -3.700585      1.368515
  H       2.127182     -3.474309     -2.174983
  H       3.181243     -3.804656     -0.795224
  H       3.095959     -2.119584     -3.801335
  H       4.564671     -0.234454     -4.482410
  H       5.775676      1.092456     -2.753153
  H       5.496870      0.519740     -0.341766
  H       4.013896     -1.352475      0.330883
  H       0.440400     -1.378041     -1.757572
  H      -1.342711     -0.679497     -0.196942
  H      -6.813649     -5.461359      6.334877
  H      -8.239428     -4.587118      5.706994
  H      -7.739613     -6.123622      4.966895
  H      -6.150206     -3.497276      4.954389
  H      -6.453708     -3.613184      2.467116
  H      -7.702351     -4.854708      2.707664
  H      -9.927905     -4.238600      3.535123
  H     -11.562780     -2.462554      4.079618
  H     -10.614484      1.196379      4.331276
  H     -11.916671      0.228143      3.631932
  H     -13.752307     -0.152360      5.019142
  H     -14.762196     -0.448173      7.270253
  H     -13.316261     -0.418836      9.301154
  H     -10.855480     -0.095681      9.057531
  H      -9.852667      0.181725      6.804187
  H      -8.423000      0.473848      3.932049
  H      -6.783601     -1.306920      3.393021
  H      -4.744985     -7.579376      6.880521
  H      -3.201045     -8.262864      7.448791
  H      -4.258195     -7.410732      8.591152
  H      -3.998524     -5.304328      7.325099
  H      -1.779356     -4.658446      7.963434
  H      -2.589688     -5.613319      9.222201
  H      -1.843830     -8.034739      9.605647
  H       0.093290     -9.568770      9.638974
  H       3.215069     -8.980408      7.591714
  H       2.171408    -10.307471      8.122484
  H       2.678313    -11.360064     10.149588
  H       3.814175    -11.392058     12.359535
  H       4.999210     -9.358813     13.183383
  H       5.028306     -7.296726     11.781893
  H       3.871931     -7.265138      9.587689
  H       2.266396     -6.878531      7.080112
  H       0.329469     -5.339788      7.050718
  N      -3.882833     -2.839497      5.761453
  H      -4.522135     -3.127691      6.508560
  H      -4.349635     -2.070705      5.270153
  H      -3.059089     -2.434626      6.219328
  N      -1.399327     -3.989712      4.873587
  N      -0.428444     -3.529193      5.254241
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.165983880030
  N      -2.874193     -3.683251      2.620920
  C      -2.402458     -4.540895      1.539972
  C      -2.002350     -5.904134      2.097896
  N      -2.989065     -6.353857      3.113833
  C      -4.311768     -6.680237      2.499380
  C      -5.408275     -6.466345      3.533182
  N      -5.225189     -5.148911      4.135550
  Mo     -3.309152     -4.594471      4.398444
  N      -2.814018     -6.003820      5.806794
  C      -1.908382     -6.999373      5.256962
  C      -2.495421     -7.502777      3.937682
  H      -1.755654     -7.861555      5.928050
  H      -0.902591     -6.574672      5.072415
  H      -3.363016     -8.137565      4.164614
  H      -1.777442     -8.101513      3.350370
  H      -6.385406     -6.578250      3.029929
  H      -5.358174     -7.269619      4.299618
  H      -4.472547     -5.986364      1.664953
  H      -4.300783     -7.711984      2.103792
  H      -1.527152     -4.127413      1.008896
  H      -3.185849     -4.675708      0.762629
  H      -1.035374     -5.826851      2.613623
  H      -1.909549     -6.648369      1.283072
  C      -3.749842     -2.018559      0.987567
  C      -3.016577     -2.266919      2.312723
  C      -1.696953     -1.432163      2.423281
  C      -0.583173     -1.806521      1.483904
  C       0.462549     -2.640531      1.905285
  C       1.467866     -3.038580      1.022025
  C       1.471603     -2.609973     -0.310004
  C       2.568180     -3.023599     -1.266563
  C       3.455919     -1.872732     -1.695644
  C       3.622443     -1.555632     -3.048991
  C       4.445485     -0.496242     -3.442476
  C       5.115590      0.262725     -2.482036
  C       4.954716     -0.043414     -1.126800
  C       4.130426     -1.099189     -0.739018
  C       0.444914     -1.749868     -0.727073
  C      -0.560096     -1.354315      0.153270
  C      -7.360127     -5.189353      5.426262
  C      -6.446625     -4.431370      4.455543
  C      -7.211933     -3.985126      3.171340
  C      -8.227564     -2.910277      3.436773
  C      -9.586694     -3.205042      3.627788
  C     -10.507602     -2.204081      3.930790
  C     -10.104948     -0.866214      4.050157
  C     -11.108763      0.214301      4.390297
  C     -11.731397      0.038345      5.759854
  C     -13.111680     -0.141076      5.908909
  C     -13.681226     -0.308574      7.174692
  C     -12.873186     -0.298155      8.312411
  C     -11.492542     -0.120978      8.175566
  C     -10.928867      0.042746      6.910715
  C      -8.751442     -0.566584      3.855287
  C      -7.829321     -1.570888      3.553649
  C      -3.890949     -7.417626      7.544758
  C      -3.219443     -6.079775      7.196256
  C      -2.117029     -5.673742      8.229670
  C      -0.918187     -6.579302      8.306037
  C      -0.951004     -7.777092      9.040326
  C       0.140902     -8.642561      9.060336
  C       1.311135     -8.342013      8.348458
  C       2.497453     -9.281832      8.378595
  C       3.193435     -9.315264      9.723651
  C       3.192388    -10.474125     10.509411
  C       3.829875    -10.498749     11.753310
  C       4.481930     -9.359634     12.227447
  C       4.488638     -8.196166     11.451419
  C       3.846307     -8.174807     10.214438
  C       1.357589     -7.135994      7.639921
  C       0.264899     -6.267539      7.623477
  H      -4.710494     -2.554517      0.983078
  H      -3.165385     -2.361034      0.122781
  H      -3.951292     -0.945369      0.853617
  H      -3.662391     -1.844230      3.105008
  H      -1.970686     -0.374231      2.269598
  H      -1.341186     -1.528429      3.459150
  H       0.481731     -2.993075      2.938142
  H       2.267416     -3.695128      1.375525
  H       2.127221     -3.483803     -2.165041
  H       3.184361     -3.800079     -0.784876
  H       3.099853     -2.148218     -3.804147
  H       4.561013     -0.263729     -4.502925
  H       5.758364      1.090863     -2.785605
  H       5.473407      0.546331     -0.368428
  H       3.997831     -1.325392      0.321688
  H       0.440692     -1.378765     -1.755625
  H      -1.342995     -0.677601     -0.196814
  H      -6.805442     -5.453772      6.338648
  H      -8.233166     -4.583470      5.709603
  H      -7.731909     -6.121387      4.973727
  H      -6.144220     -3.493395      4.950188
  H      -6.451948     -3.617802      2.464412
  H      -7.700161     -4.858538      2.710845
  H      -9.924606     -4.240187      3.534735
  H     -11.558603     -2.463788      4.081174
  H     -10.607925      1.194343      4.337223
  H     -11.910589      0.229099      3.635078
  H     -13.747904     -0.148792      5.020391
  H     -14.759776     -0.448077      7.270114
  H     -13.314802     -0.428511      9.301860
  H     -10.852987     -0.111657      9.060356
  H      -9.848262      0.169303      6.808368
  H      -8.417731      0.471423      3.933652
  H      -6.779159     -1.309840      3.393049
  H      -4.743552     -7.582654      6.870511
  H      -3.199710     -8.265476      7.440158
  H      -4.259698     -7.416464      8.582030
  H      -4.002490     -5.308255      7.317812
  H      -1.786733     -4.657641      7.964408
  H      -2.598563     -5.614376      9.220750
  H      -1.849055     -8.032920      9.607260
  H       0.089316     -9.565352      9.644028
  H       3.214918     -8.971796      7.602449
  H       2.170646    -10.301966      8.123122
  H       2.687298    -11.369603     10.138691
  H       3.817691    -11.412132     12.351232
  H       4.983137     -9.376402     13.196773
  H       4.998003     -7.301417     11.814256
  H       3.846920     -7.259687      9.617304
  H       2.263798     -6.874111      7.087467
  H       0.325727     -5.337162      7.054343
  N      -3.871937     -2.839665      5.766583
  H      -4.538176     -3.118739      6.493287
  H      -4.305764     -2.054347      5.271227
  H      -3.050638     -2.460284      6.249700
  N      -1.392746     -3.996528      4.865374
  N      -0.414395     -3.550031      5.243613
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166013092084
  N      -2.870521     -3.674304      2.618766
  C      -2.403417     -4.531590      1.535607
  C      -2.001987     -5.895727      2.090409
  N      -2.984750     -6.347496      3.109303
  C      -4.309901     -6.673166      2.499836
  C      -5.402027     -6.460244      3.538369
  N      -5.217486     -5.142433      4.138744
  Mo     -3.299530     -4.588873      4.396674
  N      -2.809337     -6.004048      5.802643
  C      -1.904150     -6.999068      5.252007
  C      -2.487899     -7.498046      3.929453
  H      -1.754163     -7.863518      5.920819
  H      -0.897167     -6.575608      5.071215
  H      -3.353088     -8.137978      4.150818
  H      -1.765434     -8.090195      3.341066
  H      -6.381334     -6.573360      3.039706
  H      -5.347808     -7.263151      4.305042
  H      -4.473795     -5.978192      1.666907
  H      -4.300353     -7.704374      2.102813
  H      -1.529475     -4.118701      1.001721
  H      -3.189553     -4.664744      0.760756
  H      -1.033456     -5.818487      2.603179
  H      -1.911077     -6.638513      1.274097
  C      -3.744204     -2.005086      0.988835
  C      -3.009991     -2.257272      2.312589
  C      -1.687828     -1.426889      2.423587
  C      -0.576569     -1.802936      1.481983
  C       0.467904     -2.639530      1.900798
  C       1.470977     -3.038464      1.015303
  C       1.473407     -2.608060     -0.316127
  C       2.567240     -3.023526     -1.274977
  C       3.452650     -1.873471     -1.710908
  C       3.621927     -1.567116     -3.066411
  C       4.443195     -0.508876     -3.466562
  C       5.108781      0.259803     -2.510700
  C       4.945087     -0.035522     -1.153421
  C       4.122533     -1.090209     -0.759009
  C       0.447837     -1.745245     -0.730532
  C      -0.554871     -1.348885      0.151930
  C      -7.349107     -5.177299      5.434930
  C      -6.437766     -4.423256      4.459075
  C      -7.206698     -3.981823      3.175385
  C      -8.224118     -2.908603      3.440971
  C      -9.582994     -3.205669      3.629714
  C     -10.505789     -2.206587      3.933203
  C     -10.105275     -0.868367      4.055204
  C     -11.111000      0.209954      4.396456
  C     -11.735362      0.029840      5.764671
  C     -13.115929     -0.149284      5.911445
  C     -13.687145     -0.320577      7.175957
  C     -12.880517     -0.314334      8.314704
  C     -11.499608     -0.137537      8.180129
  C     -10.934272      0.029995      6.916521
  C      -8.751966     -0.566396      3.862291
  C      -7.827957     -1.568814      3.560284
  C      -3.893642     -7.422729      7.532120
  C      -3.221495     -6.083618      7.189820
  C      -2.124497     -5.679657      8.229895
  C      -0.925032     -6.584127      8.308499
  C      -0.958886     -7.782513      9.041753
  C       0.133914     -8.646713      9.064707
  C       1.306080     -8.344390      8.356730
  C       2.493519     -9.282501      8.390629
  C       3.184166     -9.317212      9.738394
  C       3.191869    -10.480841     10.516994
  C       3.825407    -10.506995     11.762883
  C       4.464680     -9.364555     12.246293
  C       4.462423     -8.196261     11.477548
  C       3.823941     -8.173421     10.238636
  C       1.353182     -7.138161      7.648633
  C       0.259570     -6.270884      7.629391
  H      -4.708129     -2.535191      0.986375
  H      -3.164014     -2.350657      0.122444
  H      -3.939705     -0.930706      0.855519
  H      -3.654405     -1.834132      3.105831
  H      -1.957007     -0.367293      2.273642
  H      -1.331116     -1.528157      3.458698
  H       0.487951     -2.993667      2.933135
  H       2.269839     -3.697103      1.366338
  H       2.124060     -3.487140     -2.170643
  H       3.185208     -3.798303     -0.792778
  H       3.102742     -2.167226     -3.817959
  H       4.560758     -0.284793     -4.528590
  H       5.750085      1.087171     -2.819401
  H       5.460139      0.561904     -0.398600
  H       3.987661     -1.307837      0.303187
  H       0.443001     -1.372332     -1.758403
  H      -1.337181     -0.670295     -0.195793
  H      -6.792569     -5.438233      6.347177
  H      -8.221752     -4.570622      5.717777
  H      -7.721774     -6.111108      4.986761
  H      -6.133555     -3.483003      4.948575
  H      -6.449295     -3.614882      2.465446
  H      -7.694698     -4.857081      2.718242
  H      -9.919155     -4.241206      3.534710
  H     -11.556543     -2.468170      4.081979
  H     -10.611462      1.190826      4.346375
  H     -11.911849      0.225639      3.640205
  H     -13.751034     -0.153847      5.022117
  H     -14.765881     -0.459823      7.269551
  H     -13.323416     -0.447702      9.303168
  H     -10.861121     -0.131555      9.065706
  H      -9.853465      0.156147      6.815971
  H      -8.419965      0.471996      3.942693
  H      -6.777959     -1.306049      3.401604
  H      -4.744467     -7.585819      6.855097
  H      -3.202292     -8.270392      7.426882
  H      -4.265227     -7.424697      8.568355
  H      -4.005521     -5.312817      7.309134
  H      -1.794184     -4.662260      7.969409
  H      -2.610502     -5.623925      9.218962
  H      -1.858456     -8.039598      9.605720
  H       0.081546     -9.569845      9.647776
  H       3.213783     -8.970377      7.617850
  H       2.169428    -10.302726      8.132043
  H       2.696793    -11.378889     10.139065
  H       3.820107    -11.424167     12.355060
  H       4.962750     -9.382417     13.217204
  H       4.961646     -7.298801     11.847687
  H       3.817142     -7.254534      9.647388
  H       2.260757     -6.874922      7.099096
  H       0.321225     -5.340316      7.060775
  N      -3.854627     -2.837938      5.774937
  H      -4.540621     -3.108335      6.486378
  H      -4.261561     -2.038899      5.278754
  H      -3.034547     -2.480811      6.276490
  N      -1.379945     -4.003654      4.856265
  N      -0.392156     -3.573445      5.228923
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166038431723
  N      -2.867709     -3.660235      2.617931
  C      -2.408017     -4.516553      1.530909
  C      -2.005198     -5.882298      2.080607
  N      -2.982666     -6.336163      3.103606
  C      -4.310867     -6.660615      2.500660
  C      -5.397381     -6.448514      3.545353
  N      -5.210534     -5.130451      4.143260
  Mo     -3.290098     -4.578517      4.395907
  N      -2.805069     -6.002070      5.796822
  C      -1.900502     -6.996064      5.244297
  C      -2.481806     -7.489029      3.918402
  H      -1.753574     -7.863818      5.909634
  H      -0.891986     -6.574302      5.068122
  H      -3.344324     -8.134257      4.134442
  H      -1.755318     -8.074074      3.327959
  H      -6.379191     -6.562566      3.051856
  H      -5.338569     -7.251007      4.312189
  H      -4.478844     -5.964526      1.669442
  H      -4.303582     -7.691262      2.102126
  H      -1.536238     -4.104043      0.993202
  H      -3.198389     -4.646673      0.759823
  H      -1.034014     -5.806291      2.588511
  H      -1.918465     -6.623120      1.262104
  C      -3.734074     -1.979174      0.996642
  C      -2.997832     -2.241229      2.317316
  C      -1.669310     -1.420676      2.427298
  C      -0.563337     -1.800747      1.481304
  C       0.477072     -2.644676      1.894930
  C       1.475705     -3.046367      1.005581
  C       1.477362     -2.611293     -0.324373
  C       2.566121     -3.030580     -1.287344
  C       3.453851     -1.884035     -1.727651
  C       3.626508     -1.585650     -3.084523
  C       4.450476     -0.531200     -3.488989
  C       5.115446      0.241728     -2.536104
  C       4.948349     -0.045585     -1.177560
  C       4.123081     -1.096554     -0.778848
  C       0.455854     -1.741058     -0.733351
  C      -0.542350     -1.341999      0.152819
  C      -7.337972     -5.159312      5.446633
  C      -6.429108     -4.409382      4.465216
  C      -7.202332     -3.972482      3.182497
  C      -8.224024     -2.903334      3.448517
  C      -9.582231     -3.205887      3.632857
  C     -10.509599     -2.210999      3.936180
  C     -10.114461     -0.871607      4.062228
  C     -11.125153      0.202008      4.403550
  C     -11.751957      0.015934      5.769864
  C     -13.132436     -0.166594      5.913200
  C     -13.705876     -0.343340      7.175936
  C     -12.901594     -0.339205      8.316348
  C     -11.520807     -0.159031      8.185191
  C     -10.953244      0.013938      6.923329
  C      -8.761778     -0.564136      3.873574
  C      -7.833183     -1.562370      3.571927
  C      -3.895749     -7.426400      7.517643
  C      -3.222236     -6.086277      7.182225
  C      -2.129392     -5.686952      8.228276
  C      -0.929987     -6.591322      8.307889
  C      -0.965076     -7.790496      9.039681
  C       0.128564     -8.653545      9.065307
  C       1.302667     -8.349366      8.361376
  C       2.491377     -9.285503      8.399946
  C       3.177859     -9.317923      9.749987
  C       3.197354    -10.484892     10.523285
  C       3.828177    -10.509330     11.770599
  C       4.452902     -9.361750     12.260747
  C       4.438608     -8.190042     11.497399
  C       3.802702     -8.168939     10.257193
  C       1.350440     -7.142950      7.653640
  C       0.256007     -6.276796      7.631911
  H      -4.702356     -2.501265      0.995290
  H      -3.159366     -2.326454      0.127304
  H      -3.921108     -0.902783      0.867427
  H      -3.637040     -1.816556      3.113927
  H      -1.931098     -0.358675      2.281674
  H      -1.309890     -1.528248      3.460831
  H       0.497538     -3.002196      2.926106
  H       2.271880     -3.710550      1.352112
  H       2.118086     -3.493332     -2.181059
  H       3.182984     -3.807366     -0.806924
  H       3.107679     -2.189005     -3.833708
  H       4.570521     -0.313308     -4.552013
  H       5.758783      1.066256     -2.848111
  H       5.462797      0.555246     -0.425045
  H       3.985598     -1.307826      0.284276
  H       0.450989     -1.364233     -1.759750
  H      -1.321755     -0.657772     -0.190280
  H      -6.779270     -5.417260      6.358391
  H      -8.209550     -4.551125      5.729526
  H      -7.712462     -6.094509      5.002881
  H      -6.122757     -3.467098      4.949754
  H      -6.448021     -3.603901      2.470071
  H      -7.688261     -4.850168      2.727915
  H      -9.914230     -4.242480      3.534737
  H     -11.559726     -2.476936      4.081565
  H     -10.629358      1.184948      4.357050
  H     -11.924358      0.216445      3.645548
  H     -13.765687     -0.169564      5.022556
  H     -14.784487     -0.485234      7.266825
  H     -13.346214     -0.476886      9.303435
  H     -10.884128     -0.154721      9.072064
  H      -9.872514      0.142660      6.825429
  H      -8.433923      0.475317      3.957135
  H      -6.783772     -1.295339      3.416800
  H      -4.744750     -7.587003      6.837731
  H      -3.204430     -8.273936      7.411064
  H      -4.269995     -7.432072      8.552872
  H      -4.006030     -5.315246      7.301075
  H      -1.798124     -4.668159      7.974323
  H      -2.619659     -5.636140      9.215481
  H      -1.866212     -8.049083      9.600479
  H       0.075363     -9.577221      9.647418
  H       3.213775     -8.973125      7.629218
  H       2.169844    -10.306492      8.141228
  H       2.713728    -11.386952     10.140151
  H       3.832080    -11.429175     12.358604
  H       4.948804     -9.378189     13.232782
  H       4.926259     -7.288446     11.872844
  H       3.785952     -7.247338      9.670432
  H       2.259231     -6.878353      7.106810
  H       0.318460     -5.345760      7.064265
  N      -3.838026     -2.833730      5.786271
  H      -4.539480     -3.096742      6.485336
  H      -4.222287     -2.022809      5.291315
  H      -3.018894     -2.496485      6.302680
  N      -1.365740     -4.006996      4.849324
  N      -0.368900     -3.593255      5.216589
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166059700930
  N      -2.867012     -3.641825      2.619706
  C      -2.415592     -4.496067      1.527492
  C      -2.010811     -5.863698      2.070742
  N      -2.983096     -6.320296      3.097349
  C      -4.313657     -6.643989      2.499889
  C      -5.395466     -6.433646      3.550021
  N      -5.207104     -5.115847      4.146910
  Mo     -3.285045     -4.564535      4.396162
  N      -2.802686     -5.996481      5.790446
  C      -1.898197     -6.988588      5.235112
  C      -2.478119     -7.475502      3.906418
  H      -1.753452     -7.859857      5.896488
  H      -0.888518     -6.567770      5.063258
  H      -3.338243     -8.125085      4.118734
  H      -1.749076     -8.054571      3.313305
  H      -6.379194     -6.548475      3.060524
  H      -5.332462     -7.236323      4.316316
  H      -4.485706     -5.946677      1.670502
  H      -4.308021     -7.673969      2.099589
  H      -1.546670     -4.082881      0.985867
  H      -3.210974     -4.622630      0.760951
  H      -1.036737     -5.789559      2.573389
  H      -1.928880     -6.602009      1.249491
  C      -3.721959     -1.943403      1.011175
  C      -2.983365     -2.219942      2.327671
  C      -1.646180     -1.412797      2.436285
  C      -0.546861     -1.798987      1.485292
  C       0.486669     -2.654001      1.892981
  C       1.479177     -3.061495      0.999381
  C       1.481393     -2.621013     -0.328855
  C       2.563381     -3.047183     -1.296467
  C       3.458798     -1.907395     -1.738670
  C       3.634867     -1.613654     -3.096121
  C       4.466551     -0.566033     -3.502439
  C       5.135927      0.204695     -2.550836
  C       4.965456     -0.077968     -1.191771
  C       4.132499     -1.122169     -0.791205
  C       0.467135     -1.739461     -0.731559
  C      -0.525037     -1.334744      0.158700
  C      -7.331663     -5.141662      5.455446
  C      -6.424437     -4.393762      4.470846
  C      -7.200474     -3.958922      3.189087
  C      -8.227978     -2.895501      3.455894
  C      -9.585256     -3.205505      3.634444
  C     -10.518775     -2.216342      3.937593
  C     -10.130968     -0.875357      4.069111
  C     -11.148440      0.191917      4.410245
  C     -11.777684     -0.001323      5.774480
  C     -13.157671     -0.190294      5.914063
  C     -13.733194     -0.373606      7.174904
  C     -12.931518     -0.369636      8.317150
  C     -11.551253     -0.183002      8.189723
  C     -10.981594     -0.003508      6.929734
  C      -8.779229     -0.560442      3.886259
  C      -7.844458     -1.552980      3.584971
  C      -3.895397     -7.426515      7.505411
  C      -3.221069     -6.085531      7.175310
  C      -2.129512     -5.691449      8.224419
  C      -0.930763     -6.596714      8.303600
  C      -0.966889     -7.796565      9.034091
  C       0.127183     -8.659079      9.061188
  C       1.302550     -8.353737      8.359951
  C       2.492090     -9.288507      8.402121
  C       3.177498     -9.316363      9.752985
  C       3.210823    -10.485284     10.522767
  C       3.841817    -10.505888     11.770089
  C       4.452814     -9.352444     12.263699
  C       4.424472     -8.178694     11.503914
  C       3.788344     -8.161461     10.263818
  C       1.350881     -7.147159      7.652484
  C       0.256099     -6.281556      7.629478
  H      -4.694670     -2.457154      1.009553
  H      -3.152669     -2.290147      0.138047
  H      -3.899929     -0.864630      0.889233
  H      -3.614826     -1.793367      3.129346
  H      -1.899116     -0.348138      2.294626
  H      -1.283667     -1.526905      3.467973
  H       0.506619     -3.015123      2.922884
  H       2.270268     -3.734219      1.340938
  H       2.108455     -3.505226     -2.189129
  H       3.175708     -3.829435     -0.819105
  H       3.112497     -2.215215     -3.844286
  H       4.589090     -0.351646     -4.565883
  H       5.785236      1.023975     -2.864270
  H       5.483238      0.521227     -0.440247
  H       3.992497     -1.329757      0.272303
  H       0.463355     -1.358324     -1.756325
  H      -1.299089     -0.641946     -0.179225
  H      -6.771480     -5.398667      6.366544
  H      -8.202142     -4.532205      5.738994
  H      -7.707866     -6.077194      5.013846
  H      -6.116769     -3.450575      4.952961
  H      -6.448353     -3.586385      2.476340
  H      -7.682547     -4.838629      2.734387
  H      -9.911680     -4.243477      3.532169
  H     -11.568015     -2.488148      4.078438
  H     -10.657910      1.177654      4.367678
  H     -11.945730      0.203767      3.650217
  H     -13.788878     -0.193130      5.021972
  H     -14.811365     -0.520531      7.262872
  H     -13.377767     -0.512497      9.302758
  H     -10.916603     -0.178790      9.078042
  H      -9.901235      0.130235      6.834666
  H      -8.456927      0.480393      3.974127
  H      -6.795914     -1.280025      3.434537
  H      -4.743238     -7.585166      6.823655
  H      -3.203819     -8.273644      7.396993
  H      -4.271042     -7.435576      8.540078
  H      -4.003971     -5.313953      7.296134
  H      -1.796743     -4.671745      7.976056
  H      -2.622185     -5.644836      9.210646
  H      -1.869062     -8.056231      9.592732
  H       0.073360     -9.583255      9.642437
  H       3.215127     -8.977697      7.631318
  H       2.171920    -10.310570      8.146073
  H       2.737963    -11.391917     10.137023
  H       3.856454    -11.427305     12.355445
  H       4.948758     -9.365840     13.235754
  H       4.901156     -7.272409     11.882124
  H       3.760038     -7.238220      9.680125
  H       2.260367     -6.881755      7.107230
  H       0.319178     -5.349906      7.063010
  N      -3.829596     -2.827627      5.797603
  H      -4.541308     -3.086479      6.487864
  H      -4.198423     -2.008237      5.304842
  H      -3.011730     -2.504451      6.324721
  N      -1.356144     -4.004013      4.847634
  N      -0.353430     -3.602686      5.212524
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166076482660
  N      -2.868720     -3.622951      2.624469
  C      -2.425320     -4.474110      1.526273
  C      -2.017595     -5.843440      2.062586
  N      -2.985408     -6.303714      3.091674
  C      -4.317190     -6.627847      2.497687
  C      -5.396197     -6.420317      3.551416
  N      -5.207948     -5.103078      4.148902
  Mo     -3.285697     -4.550882      4.397659
  N      -2.803078     -5.989688      5.785092
  C      -1.897334     -6.978691      5.226557
  C      -2.476294     -7.460683      3.895623
  H      -1.753319     -7.853081      5.884093
  H      -0.887313     -6.557162      5.058286
  H      -3.334264     -8.113783      4.105885
  H      -1.745888     -8.035124      3.299744
  H      -6.380943     -6.536191      3.064215
  H      -5.329669     -7.223683      4.316649
  H      -4.492824     -5.929430      1.669971
  H      -4.311847     -7.657143      2.095609
  H      -1.559955     -4.059060      0.980735
  H      -3.226144     -4.597454      0.764910
  H      -1.041004     -5.770973      2.560613
  H      -1.939703     -6.578884      1.238354
  C      -3.711375     -1.905467      1.030536
  C      -2.970298     -2.197982      2.342338
  C      -1.624312     -1.404752      2.449581
  C      -0.531686     -1.797534      1.493775
  C       0.493695     -2.665115      1.895500
  C       1.479274     -3.080077      0.997707
  C       1.482862     -2.634355     -0.328838
  C       2.557391     -3.068825     -1.301102
  C       3.464309     -1.937652     -1.742036
  C       3.642936     -1.643800     -3.099129
  C       4.485670     -0.604593     -3.504251
  C       5.163667      0.157508     -2.551791
  C       4.990741     -0.125305     -1.193084
  C       4.146793     -1.161113     -0.793693
  C       0.477515     -1.739880     -0.725225
  C      -0.508028     -1.327941      0.169080
  C      -7.332187     -5.129590      5.458438
  C      -6.425019     -4.381140      4.474086
  C      -7.201085     -3.945416      3.192697
  C      -8.234183     -2.887600      3.460085
  C      -9.590675     -3.204545      3.632495
  C     -10.529975     -2.220841      3.935512
  C     -10.149032     -0.878472      4.072995
  C     -11.172902      0.182739      4.414054
  C     -11.803592     -0.016833      5.776756
  C     -13.182832     -0.213019      5.913656
  C     -13.759431     -0.402172      7.173147
  C     -12.959603     -0.396848      8.316684
  C     -11.580096     -0.202954      8.191923
  C     -11.009343     -0.017675      6.933281
  C      -8.798150     -0.556636      3.896357
  C      -7.857566     -1.543751      3.595318
  C      -3.893302     -7.426109      7.496575
  C      -3.219649     -6.083886      7.170327
  C      -2.127212     -5.693925      8.219861
  C      -0.928875     -6.599958      8.297566
  C      -0.965259     -7.800883      9.026183
  C       0.129361     -8.662804      9.053360
  C       1.305384     -8.355783      8.354037
  C       2.495777     -9.289267      8.397817
  C       3.183349     -9.311537      9.747917
  C       3.231721    -10.481514     10.515221
  C       3.865794    -10.497346     11.761082
  C       4.464719     -9.338007     12.255620
  C       4.421186     -8.163112     11.498316
  C       3.782016     -8.150698     10.259754
  C       1.353705     -7.148418      7.647837
  C       0.258498     -6.283439      7.624902
  H      -4.687851     -2.411988      1.027970
  H      -3.146908     -2.249847      0.153303
  H      -3.881364     -0.824441      0.917459
  H      -3.593154     -1.769799      3.149762
  H      -1.868832     -0.337664      2.311332
  H      -1.259036     -1.524824      3.479505
  H       0.512736     -3.029581      2.924191
  H       2.263918     -3.762701      1.334452
  H       2.094738     -3.518663     -2.193951
  H       3.162565     -3.859203     -0.828036
  H       3.113763     -2.238550     -3.847963
  H       4.610040     -0.389927     -4.567429
  H       5.821576      0.970251     -2.864315
  H       5.515192      0.467217     -0.440891
  H       4.004996     -1.368770      0.269559
  H       0.475475     -1.354595     -1.748410
  H      -1.275482     -0.625461     -0.163862
  H      -6.771772     -5.387925      6.369012
  H      -8.201965     -4.519551      5.742873
  H      -7.709369     -6.064379      5.016096
  H      -6.117282     -3.438320      4.956907
  H      -6.449352     -3.567734      2.482181
  H      -7.678457     -4.826129      2.735017
  H      -9.911980     -4.243684      3.525766
  H     -11.578432     -2.498102      4.071526
  H     -10.687500      1.171120      4.374623
  H     -11.968711      0.191585      3.652479
  H     -13.812609     -0.216875      5.020555
  H     -14.836984     -0.554751      7.259048
  H     -13.406716     -0.544312      9.301225
  H     -10.946898     -0.197630      9.081275
  H      -9.929533      0.121729      6.840178
  H      -8.480925      0.485366      3.988892
  H      -6.809799     -1.265129      3.449887
  H      -4.740617     -7.583722      6.814002
  H      -3.200748     -8.272198      7.385927
  H      -4.269202     -7.438436      8.531099
  H      -4.002060     -5.312418      7.294935
  H      -1.793421     -4.673672      7.975195
  H      -2.620379     -5.650387      9.206021
  H      -1.867917     -8.062032      9.583349
  H       0.075485     -9.587842      9.633235
  H       3.217715     -8.980633      7.625066
  H       2.176290    -10.312576      8.146076
  H       2.768275    -11.392727     10.128853
  H       3.892115    -11.419632     12.344664
  H       4.962930     -9.347663     13.226563
  H       4.888192     -7.252140     11.877333
  H       3.741357     -7.226562      9.678238
  H       2.263482     -6.881802      7.103663
  H       0.321713     -5.350669      7.060318
  N      -3.831000     -2.822199      5.807232
  H      -4.546660     -3.081100      6.493462
  H      -4.194080     -1.998711      5.316978
  H      -3.014364     -2.504886      6.339707
  N      -1.353865     -3.997076      4.851306
  N      -0.348844     -3.602414      5.216833
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166089731818
  N      -2.871742     -3.607590      2.631554
  C      -2.435132     -4.455158      1.527412
  C      -2.023440     -5.825693      2.057221
  N      -2.987655     -6.290580      3.087624
  C      -4.319680     -6.616539      2.495302
  C      -5.397617     -6.412598      3.550847
  N      -5.211154     -5.095835      4.149843
  Mo     -3.290004     -4.541452      4.400364
  N      -2.805045     -5.984937      5.781983
  C      -1.896696     -6.969865      5.220363
  C      -2.474427     -7.448539      3.887557
  H      -1.751999     -7.846612      5.874652
  H      -0.887233     -6.545923      5.054731
  H      -3.330322     -8.104765      4.096706
  H      -1.743108     -8.019239      3.289258
  H      -6.382705     -6.530125      3.064760
  H      -5.327966     -7.216760      4.314956
  H      -4.498385     -5.917308      1.668932
  H      -4.313151     -7.645218      2.091675
  H      -1.573780     -4.037416      0.977999
  H      -3.241308     -4.576331      0.771436
  H      -1.045095     -5.753911      2.551953
  H      -1.947794     -6.558234      1.230170
  C      -3.705245     -1.873608      1.051314
  C      -2.961529     -2.179984      2.358597
  C      -1.608708     -1.397920      2.464607
  C      -0.521968     -1.795735      1.504294
  C       0.496072     -2.674928      1.899841
  C       1.474798     -3.096474      0.997700
  C       1.479218     -2.645694     -0.327164
  C       2.546454     -3.087264     -1.304247
  C       3.465574     -1.964327     -1.741139
  C       3.645260     -1.665690     -3.097048
  C       4.499369     -0.634322     -3.498399
  C       5.187811      0.115005     -2.543302
  C       5.013956     -0.172657     -1.185725
  C       4.158701     -1.200602     -0.790075
  C       0.482086     -1.739330     -0.717115
  C      -0.496991     -1.321055      0.181431
  C      -7.337531     -5.125559      5.456194
  C      -6.428999     -4.374926      4.474719
  C      -7.202458     -3.936805      3.192719
  C      -8.239354     -2.882721      3.459770
  C      -9.595541     -3.203884      3.627041
  C     -10.538559     -2.223597      3.929565
  C     -10.161869     -0.880484      4.071793
  C     -11.189862      0.176834      4.412655
  C     -11.820609     -0.026014      5.774889
  C     -13.199149     -0.227544      5.911008
  C     -13.775587     -0.419793      7.170123
  C     -12.976304     -0.412214      8.314033
  C     -11.597480     -0.212931      8.190046
  C     -11.026877     -0.024607      6.931793
  C      -8.811364     -0.554457      3.900394
  C      -7.867044     -1.538182      3.599829
  C      -3.890273     -7.428625      7.490777
  C      -3.218924     -6.084488      7.167746
  C      -2.125181     -5.696470      8.216587
  C      -0.926540     -6.602380      8.292844
  C      -0.962501     -7.804824      9.018957
  C       0.132998     -8.665741      9.045540
  C       1.309487     -8.356120      8.348201
  C       2.500960     -9.288081      8.392127
  C       3.192317     -9.305219      9.740601
  C       3.255508    -10.476118     10.505381
  C       3.893943    -10.487681     11.749088
  C       4.482266     -9.323076     12.243954
  C       4.423813     -8.147180     11.489175
  C       3.780387     -8.139100     10.252765
  C       1.357303     -7.147317      7.644351
  C       0.261297     -6.283390      7.622023
  H      -4.684455     -2.374814      1.048250
  H      -3.144968     -2.215066      0.170205
  H      -3.869405     -0.790853      0.946447
  H      -3.576855     -1.751102      3.171333
  H      -1.846812     -0.328911      2.329752
  H      -1.241160     -1.523212      3.492979
  H       0.514745     -3.042894      2.927259
  H       2.253337     -3.788423      1.329602
  H       2.076387     -3.526665     -2.198394
  H       3.143780     -3.886916     -0.836846
  H       3.107885     -2.250400     -3.847956
  H       4.624415     -0.415700     -4.560700
  H       5.854594      0.921618     -2.852918
  H       5.546553      0.409924     -0.431481
  H       4.016257     -1.411966      0.272368
  H       0.481262     -1.350013     -1.738767
  H      -1.258430     -0.609781     -0.146657
  H      -6.778056     -5.386302      6.366674
  H      -8.207316     -4.515759      5.741105
  H      -7.714586     -6.059173      5.011262
  H      -6.122349     -3.433116      4.960173
  H      -6.449336     -3.554670      2.486011
  H      -7.675563     -4.817570      2.730687
  H      -9.913793     -4.243613      3.516771
  H     -11.586676     -2.504152      4.061493
  H     -10.707941      1.166950      4.374347
  H     -11.985099      0.182965      3.650496
  H     -13.828538     -0.233136      5.017630
  H     -14.852590     -0.576584      7.255434
  H     -13.423320     -0.562121      9.298259
  H     -10.964722     -0.205808      9.079708
  H      -9.947565      0.118982      6.839203
  H      -8.497141      0.488144      3.996563
  H      -6.819624     -1.255982      3.458621
  H      -4.737367     -7.585949      6.807902
  H      -3.196040     -8.273063      7.377770
  H      -4.265942     -7.444342      8.525345
  H      -4.002027     -5.314363      7.296492
  H      -1.791405     -4.675868      7.973486
  H      -2.617795     -5.654705      9.203150
  H      -1.865384     -8.068058      9.574778
  H       0.079492     -9.592018      9.623488
  H       3.220819     -8.981231      7.616667
  H       2.182098    -10.312603      8.144729
  H       2.800241    -11.391382     10.118849
  H       3.931814    -11.410737     12.330833
  H       4.983699     -9.329390     13.213277
  H       4.882283     -7.232025     11.868558
  H       3.727707     -7.214225      9.673414
  H       2.267291     -6.878795      7.101445
  H       0.324206     -5.349220      7.059695
  N      -3.838666     -2.820035      5.814903
  H      -4.553470     -3.082285      6.500837
  H      -4.203872     -1.996010      5.327038
  H      -3.023139     -2.501733      6.348492
  N      -1.357401     -3.990429      4.857840
  N      -0.352221     -3.597954      5.225037
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166112483801
  N      -2.858178     -3.598210      2.639932
  C      -2.425784     -4.437848      1.527769
  C      -2.010401     -5.811111      2.047149
  N      -2.973330     -6.285406      3.074498
  C      -4.304084     -6.611408      2.479006
  C      -5.383652     -6.415486      3.534106
  N      -5.200541     -5.101545      4.140298
  Mo     -3.281471     -4.545882      4.399767
  N      -2.798122     -5.998899      5.771644
  C      -1.884772     -6.976637      5.205276
  C      -2.457511     -7.447351      3.867193
  H      -1.739964     -7.857871      5.853459
  H      -0.876133     -6.548398      5.045878
  H      -3.311619     -8.107908      4.070027
  H      -1.723388     -8.011464      3.266129
  H      -6.368020     -6.532743      3.046546
  H      -5.312807     -7.223428      4.294144
  H      -4.483670     -5.908229      1.656185
  H      -4.294741     -7.637884      2.069884
  H      -1.567519     -4.015298      0.977430
  H      -3.235582     -4.554802      0.775068
  H      -1.031978     -5.740516      2.541908
  H      -1.933558     -6.537650      1.214943
  C      -3.698911     -1.850471      1.079333
  C      -2.944289     -2.168229      2.377643
  C      -1.587492     -1.392075      2.474707
  C      -0.514128     -1.785815      1.497549
  C       0.504294     -2.674395      1.871320
  C       1.468826     -3.092633      0.952542
  C       1.458178     -2.629821     -0.368134
  C       2.509233     -3.068836     -1.363701
  C       3.430878     -1.948056     -1.800983
  C       3.594545     -1.636361     -3.155986
  C       4.450883     -0.607083     -3.558003
  C       5.157694      0.126976     -2.604473
  C       4.999971     -0.173814     -1.247743
  C       4.142445     -1.199589     -0.851379
  C       0.461252     -1.714216     -0.736338
  C      -0.503509     -1.298859      0.178957
  C      -7.331192     -5.141276      5.439612
  C      -6.420084     -4.383668      4.465969
  C      -7.189246     -3.936779      3.184549
  C      -8.224691     -2.882307      3.455452
  C      -9.581587     -3.201494      3.620968
  C     -10.522574     -2.220723      3.928336
  C     -10.143156     -0.879044      4.077143
  C     -11.168831      0.178626      4.423838
  C     -11.795455     -0.026749      5.787620
  C     -13.173796     -0.226922      5.927735
  C     -13.746408     -0.421289      7.188293
  C     -12.943447     -0.417218      8.329650
  C     -11.564772     -0.219323      8.201664
  C     -10.998000     -0.028892      6.941991
  C      -8.792022     -0.554951      3.907175
  C      -7.849703     -1.539208      3.602032
  C      -3.885385     -7.463192      7.461330
  C      -3.219252     -6.112774      7.154004
  C      -2.135202     -5.726270      8.213460
  C      -0.932352     -6.626203      8.295333
  C      -0.970475     -7.836064      9.008908
  C       0.131588     -8.688137      9.045801
  C       1.317958     -8.360949      8.373681
  C       2.518973     -9.279320      8.436692
  C       3.178369     -9.299929      9.801161
  C       3.245789    -10.479086     10.552852
  C       3.848691    -10.493112     11.814170
  C       4.394933     -9.322158     12.341285
  C       4.331700     -8.137779     11.599959
  C       3.726593     -8.128173     10.343901
  C       1.367079     -7.145518      7.681346
  C       0.263656     -6.291408      7.646858
  H      -4.679953     -2.348121      1.082355
  H      -3.148095     -2.188438      0.190906
  H      -3.860021     -0.766471      0.982885
  H      -3.550045     -1.742118      3.198961
  H      -1.823615     -0.321224      2.351296
  H      -1.208702     -1.526850      3.497694
  H       0.534465     -3.052537      2.894717
  H       2.247813     -3.791948      1.267789
  H       2.024090     -3.495005     -2.256182
  H       3.106715     -3.877813     -0.912834
  H       3.042764     -2.209120     -3.905675
  H       4.563272     -0.378117     -4.619551
  H       5.826288      0.931905     -2.914599
  H       5.547053      0.396787     -0.494699
  H       4.012672     -1.421129      0.210623
  H       0.449626     -1.314838     -1.753775
  H      -1.265242     -0.580458     -0.132567
  H      -6.773915     -5.408267      6.349662
  H      -8.201910     -4.533739      5.726500
  H      -7.706772     -6.071916      4.987271
  H      -6.115346     -3.445113      4.958895
  H      -6.433387     -3.551151      2.482672
  H      -7.661950     -4.814049      2.715459
  H      -9.902074     -4.240002      3.505698
  H     -11.571279     -2.499745      4.058935
  H     -10.685775      1.168236      4.386524
  H     -11.966417      0.187549      3.664174
  H     -13.806102     -0.229691      5.036396
  H     -14.823334     -0.576933      7.276726
  H     -13.387495     -0.568735      9.314983
  H     -10.929154     -0.214904      9.089316
  H      -9.918811      0.113645      6.846247
  H      -8.475526      0.486505      4.008279
  H      -6.801672     -1.258372      3.462420
  H      -4.727180     -7.619039      6.771573
  H      -3.185926     -8.302985      7.345831
  H      -4.267807     -7.489631      8.493228
  H      -4.007879     -5.348534      7.284367
  H      -1.804799     -4.702480      7.979374
  H      -2.636018     -5.692906      9.196231
  H      -1.879802     -8.111462      9.548093
  H       0.076614     -9.619637      9.615182
  H       3.252883     -8.957439      7.680667
  H       2.218151    -10.305412      8.173750
  H       2.820769    -11.398582     10.142609
  H       3.890085    -11.422645     12.385295
  H       4.866840     -9.329918     13.325331
  H       4.756043     -7.217049     12.005077
  H       3.668566     -7.196847      9.775441
  H       2.284601     -6.863272      7.158425
  H       0.328544     -5.350921      7.095246
  N      -3.835476     -2.836031      5.824237
  H      -4.549237     -3.105649      6.508460
  H      -4.204469     -2.010534      5.341656
  H      -3.021687     -2.517101      6.360186
  N      -1.350197     -3.999700      4.866683
  N      -0.346000     -3.609962      5.239735
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166125991364
  N      -2.874103     -3.598944      2.631218
  C      -2.450760     -4.437175      1.514033
  C      -2.029439     -5.810269      2.028962
  N      -2.985906     -6.287790      3.060976
  C      -4.318429     -6.617674      2.471297
  C      -5.393972     -6.423800      3.530624
  N      -5.211193     -5.109233      4.135714
  Mo     -3.293111     -4.549732      4.389509
  N      -2.802160     -6.002907      5.758059
  C      -1.887444     -6.977221      5.187746
  C      -2.463360     -7.448774      3.851012
  H      -1.738293     -7.858461      5.834948
  H      -0.880686     -6.545492      5.025611
  H      -3.314794     -8.111758      4.057200
  H      -1.730459     -8.010736      3.246485
  H      -6.380237     -6.543620      3.047546
  H      -5.317769     -7.231190      4.290721
  H      -4.503524     -5.915557      1.648789
  H      -4.308200     -7.644379      2.062796
  H      -1.598471     -4.013100      0.956170
  H      -3.267767     -4.554468      0.769267
  H      -1.048417     -5.738291      2.518383
  H      -1.955789     -6.535753      1.195550
  C      -3.711113     -1.843995      1.076552
  C      -2.956429     -2.167824      2.373481
  C      -1.598347     -1.394307      2.474247
  C      -0.521119     -1.790303      1.502303
  C       0.493106     -2.682197      1.880464
  C       1.461381     -3.102090      0.966420
  C       1.459245     -2.637535     -0.353723
  C       2.514282     -3.078112     -1.344323
  C       3.444338     -1.960305     -1.771492
  C       3.617129     -1.643520     -3.124181
  C       4.481089     -0.617006     -3.516913
  C       5.186412      0.109129     -2.556245
  C       5.019608     -0.196791     -1.201728
  C       4.154547     -1.219775     -0.814642
  C       0.467008     -1.718516     -0.726030
  C      -0.501617     -1.301579      0.184514
  C      -7.339052     -5.150983      5.439725
  C      -6.431067     -4.392754      4.463694
  C      -7.203018     -3.947445      3.183514
  C      -8.236647     -2.891497      3.455270
  C      -9.592966     -3.208833      3.629094
  C     -10.531490     -2.225949      3.937322
  C     -10.150177     -0.883970      4.078766
  C     -11.173060      0.175967      4.426746
  C     -11.788568     -0.020244      5.796945
  C     -13.165683     -0.219718      5.949563
  C     -13.728060     -0.405465      7.216032
  C     -12.915934     -0.393316      8.350832
  C     -11.538367     -0.196058      8.210361
  C     -10.981821     -0.014263      6.944857
  C      -8.799673     -0.561765      3.900493
  C      -7.859802     -1.548123      3.594469
  C      -3.878187     -7.471597      7.451587
  C      -3.216799     -6.119332      7.141933
  C      -2.128005     -5.730050      8.195039
  C      -0.923553     -6.628239      8.272985
  C      -0.957024     -7.837287      8.988237
  C       0.147980     -8.685426      9.025734
  C       1.333126     -8.354841      8.353112
  C       2.539259     -9.265848      8.422975
  C       3.191253     -9.279075      9.791240
  C       3.272054    -10.458763     10.540873
  C       3.863573    -10.465691     11.807642
  C       4.383661     -9.286657     12.343164
  C       4.307168     -8.101634     11.603890
  C       3.715295     -8.099578     10.341136
  C       1.376803     -7.141434      7.656814
  C       0.270060     -6.291549      7.620885
  H      -4.692875     -2.340245      1.078369
  H      -3.161162     -2.179803      0.186747
  H      -3.870660     -0.759411      0.983874
  H      -3.560449     -1.743043      3.196672
  H      -1.832462     -0.323170      2.349338
  H      -1.224219     -1.528613      3.498957
  H       0.516392     -3.062274      2.903527
  H       2.236660     -3.804069      1.285029
  H       2.032389     -3.498022     -2.241494
  H       3.104962     -3.891887     -0.893138
  H       3.066503     -2.210060     -3.879435
  H       4.600584     -0.383968     -4.576808
  H       5.860948      0.911866     -2.859131
  H       5.565552      0.367584     -0.443175
  H       4.017701     -1.445289      0.245647
  H       0.462529     -1.317207     -1.742614
  H      -1.259244     -0.580219     -0.130171
  H      -6.779048     -5.417104      6.348381
  H      -8.209721     -4.544337      5.728645
  H      -7.714664     -6.082255      4.988734
  H      -6.126343     -3.453712      4.955672
  H      -6.448370     -3.563057      2.479716
  H      -7.676818     -4.825276      2.716480
  H      -9.915091     -4.247454      3.519496
  H     -11.579789     -2.503465      4.074332
  H     -10.690323      1.165293      4.378983
  H     -11.976754      0.179781      3.673520
  H     -13.805191     -0.228756      5.063406
  H     -14.804212     -0.560682      7.314224
  H     -13.352005     -0.538054      9.340746
  H     -10.895620     -0.185345      9.092823
  H      -9.903462      0.127819      6.839428
  H      -8.481658      0.479817      3.995459
  H      -6.812301     -1.268630      3.448093
  H      -4.722937     -7.628697      6.765770
  H      -3.177421     -8.309761      7.332238
  H      -4.255726     -7.499613      8.485257
  H      -4.006922     -5.357383      7.277040
  H      -1.799936     -4.706538      7.956656
  H      -2.623697     -5.694775      9.180391
  H      -1.864327     -8.114272      9.529965
  H       0.097056     -9.615508      9.597827
  H       3.274787     -8.941257      7.669595
  H       2.246054    -10.294474      8.161368
  H       2.865703    -11.384180     10.125031
  H       3.915498    -11.395813     12.376975
  H       4.845257     -9.288544     13.332133
  H       4.710162     -7.174251     12.015796
  H       3.646053     -7.167881      9.774532
  H       2.293025     -6.856962      7.132798
  H       0.330858     -5.352343      7.066483
  N      -3.845059     -2.842517      5.815692
  H      -4.552249     -3.116397      6.505102
  H      -4.223005     -2.019637      5.335481
  H      -3.029883     -2.517684      6.346025
  N      -1.360394     -4.003606      4.850705
  N      -0.355663     -3.612649      5.221056
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166133209922
  N      -2.869160     -3.595790      2.638342
  C      -2.444429     -4.434405      1.522079
  C      -2.023429     -5.807365      2.037850
  N      -2.980814     -6.285165      3.068939
  C      -4.312764     -6.615307      2.478148
  C      -5.389005     -6.421377      3.536644
  N      -5.206792     -5.106767      4.141730
  Mo     -3.288918     -4.546757      4.396518
  N      -2.800266     -5.999917      5.766195
  C      -1.885299     -6.974691      5.197180
  C      -2.459100     -7.446249      3.859562
  H      -1.736957     -7.855634      5.844951
  H      -0.878328     -6.543080      5.036130
  H      -3.310576     -8.109718      4.063895
  H      -1.724808     -8.007453      3.256053
  H      -6.375044     -6.541097      3.053108
  H      -5.313503     -7.228679      4.296936
  H      -4.497102     -5.913376      1.655310
  H      -4.301881     -7.642065      2.069822
  H      -1.591498     -4.010546      0.964789
  H      -3.260561     -4.551997      0.776405
  H      -1.043172     -5.734639      2.528694
  H      -1.948086     -6.533000      1.204754
  C      -3.708132     -1.841744      1.083306
  C      -2.952356     -2.164965      2.379670
  C      -1.593903     -1.392449      2.478596
  C      -0.519354     -1.789089      1.504084
  C       0.494793     -2.682463      1.878686
  C       1.460497     -3.102024      0.961732
  C       1.455512     -2.635892     -0.357840
  C       2.507796     -3.076076     -1.351486
  C       3.437245     -1.958349     -1.780134
  C       3.607185     -1.641147     -3.133088
  C       4.470434     -0.614639     -3.527363
  C       5.177926      0.111082     -2.567977
  C       5.013970     -0.195248     -1.213213
  C       4.149593     -1.218224     -0.824583
  C       0.462822     -1.716006     -0.726816
  C      -0.503091     -1.299333      0.186648
  C      -7.336499     -5.148380      5.442548
  C      -6.427352     -4.390391      4.467430
  C      -7.197672     -3.946643      3.185649
  C      -8.232231     -2.891067      3.455377
  C      -9.588752     -3.208959      3.626290
  C     -10.528418     -2.226373      3.931908
  C     -10.147907     -0.884319      4.074403
  C     -11.172072      0.175215      4.419644
  C     -11.792682     -0.022111      5.787385
  C     -13.170342     -0.222059      5.934342
  C     -13.737741     -0.409100      7.198359
  C     -12.930182     -0.397800      8.336407
  C     -11.552119     -0.200109      8.201615
  C     -10.990534     -0.017035      6.938510
  C      -8.797038     -0.561597      3.899492
  C      -7.856149     -1.547527      3.595201
  C      -3.878367     -7.465677      7.461398
  C      -3.215349     -6.114604      7.149930
  C      -2.124506     -5.725887      8.200825
  C      -0.921806     -6.626498      8.277176
  C      -0.955114     -7.832595      8.997455
  C       0.147874     -8.683294      9.033493
  C       1.330464     -8.358990      8.353291
  C       2.534127     -9.273430      8.420794
  C       3.187538     -9.288380      9.788360
  C       3.270520    -10.469301     10.535836
  C       3.864282    -10.478067     11.801506
  C       4.385023     -9.299711     12.337902
  C       4.306937     -8.113669     11.600540
  C       3.711859     -8.109539     10.339332
  C       1.373708     -7.149114      7.650954
  C       0.269209     -6.296116      7.617264
  H      -4.690833     -2.336146      1.087167
  H      -3.160263     -2.179584      0.192984
  H      -3.865953     -0.757021      0.989368
  H      -3.555741     -1.739732      3.203140
  H      -1.826523     -0.320846      2.355182
  H      -1.218137     -1.528271      3.502598
  H       0.520207     -3.063936      2.901199
  H       2.236138     -3.804793      1.277586
  H       2.023442     -3.494893     -2.247852
  H       3.099011     -3.890772     -0.902661
  H       3.054806     -2.207336     -3.887317
  H       4.587645     -0.381267     -4.587431
  H       5.851909      0.913834     -2.872029
  H       5.561616      0.368810     -0.455660
  H       4.014996     -1.444025      0.235926
  H       0.455827     -1.313795     -1.743118
  H      -1.261234     -0.577387     -0.125482
  H      -6.778014     -5.413181      6.352516
  H      -8.208279     -4.542310      5.729326
  H      -7.710445     -6.080411      4.991737
  H      -6.123792     -3.450705      4.958952
  H      -6.442236     -3.562349      2.482659
  H      -7.670433     -4.824942      2.718448
  H      -9.910176     -4.247671      3.515660
  H     -11.576978     -2.504244      4.066145
  H     -10.689419      1.164696      4.374216
  H     -11.973147      0.179573      3.663632
  H     -13.806290     -0.230576      5.045630
  H     -14.814235     -0.564660      7.292092
  H     -13.370161     -0.543533      9.324435
  H     -10.912901     -0.190105      9.086637
  H      -9.911772      0.125257      6.837613
  H      -8.479757      0.480131      3.995147
  H      -6.808467     -1.267747      3.450820
  H      -4.724701     -7.621578      6.777258
  H      -3.179520     -8.305315      7.341304
  H      -4.254134     -7.492410      8.495737
  H      -4.004396     -5.351461      7.284744
  H      -1.794828     -4.703596      7.959411
  H      -2.617786     -5.687435      9.187262
  H      -1.860674     -8.105116      9.544310
  H       0.097007     -9.611074      9.609298
  H       3.269261     -8.950873      7.666132
  H       2.237852    -10.301299      8.159564
  H       2.864451    -11.394364     10.118939
  H       3.918116    -11.409209     12.368977
  H       4.848558     -9.302970     13.325947
  H       4.710784     -7.186891     12.012842
  H       3.641902     -7.177110      9.774087
  H       2.287755     -6.869905      7.120367
  H       0.329272     -5.360323      7.057094
  N      -3.841003     -2.838679      5.822317
  H      -4.550595     -3.111823      6.509528
  H      -4.216262     -2.014816      5.341702
  H      -3.026578     -2.515730      6.354910
  N      -1.356517     -4.001589      4.857378
  N      -0.350996     -3.612184      5.227251
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166137696860
  N      -2.865866     -3.594237      2.636453
  C      -2.442739     -4.433230      1.519924
  C      -2.021040     -5.806171      2.035273
  N      -2.977181     -6.284285      3.067397
  C      -4.309898     -6.614373      2.478333
  C      -5.384486     -6.420369      3.538445
  N      -5.201264     -5.105844      4.143359
  Mo     -3.282941     -4.545758      4.395057
  N      -2.793839     -5.999325      5.764539
  C      -1.880196     -6.974851      5.194640
  C      -2.454816     -7.445683      3.857201
  H      -1.732019     -7.855929      5.842215
  H      -0.873065     -6.544059      5.032861
  H      -3.306070     -8.109486      4.061288
  H      -1.720545     -8.006137      3.253016
  H      -6.371364     -6.539720      3.056611
  H      -5.308142     -7.227706      4.298644
  H      -4.495194     -5.912509      1.655644
  H      -4.299403     -7.641132      2.070015
  H      -1.590623     -4.009708      0.961037
  H      -3.260009     -4.550925      0.775494
  H      -1.040421     -5.732977      2.525329
  H      -1.946045     -6.531775      1.202148
  C      -3.708474     -1.841182      1.082051
  C      -2.950776     -2.163597      2.377392
  C      -1.592678     -1.390462      2.474526
  C      -0.519769     -1.786306      1.498036
  C       0.496501     -2.677990      1.870481
  C       1.460663     -3.096257      0.951295
  C       1.451841     -2.630425     -0.368372
  C       2.502520     -3.069037     -1.364378
  C       3.429254     -1.949926     -1.795233
  C       3.596156     -1.633221     -3.148686
  C       4.456794     -0.605384     -3.545159
  C       5.164701      0.122206     -2.587493
  C       5.003768     -0.183615     -1.232265
  C       4.141976     -1.207934     -0.841434
  C       0.456727     -1.712321     -0.735301
  C      -0.507527     -1.296909      0.180429
  C      -7.330299     -5.146576      5.445262
  C      -6.421597     -4.389103      4.469346
  C      -7.192689     -3.946136      3.187634
  C      -8.227392     -2.890721      3.457552
  C      -9.583834     -3.208930      3.628212
  C     -10.523806     -2.226536      3.933438
  C     -10.143590     -0.884465      4.076163
  C     -11.168148      0.174806      4.420891
  C     -11.790911     -0.023661      5.787486
  C     -13.168799     -0.224014      5.931782
  C     -13.738460     -0.412358      7.194569
  C     -12.932974     -0.402002      8.334083
  C     -11.554718     -0.203937      8.201958
  C     -10.990859     -0.019550      6.940049
  C      -8.792693     -0.561429      3.901738
  C      -7.851547     -1.547098      3.597414
  C      -3.871963     -7.465867      7.459232
  C      -3.209877     -6.114316      7.148067
  C      -2.120610     -5.724119      8.200238
  C      -0.918594     -6.625307      8.281190
  C      -0.954483     -7.829508      9.004553
  C       0.147566     -8.681130      9.045050
  C       1.331688     -8.359931      8.365947
  C       2.533479     -9.276636      8.436431
  C       3.178877     -9.297757      9.807729
  C       3.263316    -10.483268     10.547740
  C       3.851928    -10.498194     11.815718
  C       4.366731     -9.321590     12.361630
  C       4.287485     -8.131197     11.631609
  C       3.696323     -8.120640     10.368716
  C       1.377642     -7.151736      7.661031
  C       0.274244     -6.297414      7.623528
  H      -4.691622     -2.334703      1.088071
  H      -3.162640     -2.180121      0.190896
  H      -3.865652     -0.756434      0.987374
  H      -3.553605     -1.738734      3.201486
  H      -1.825229     -0.318755      2.352099
  H      -1.215353     -1.526794      3.497946
  H       0.525072     -3.058989      2.893062
  H       2.238262     -3.797556      1.265475
  H       2.016762     -3.488526     -2.259679
  H       3.095801     -3.883047     -0.917026
  H       3.043399     -2.200849     -3.901547
  H       4.571613     -0.372426     -4.605572
  H       5.836639      0.926026     -2.893224
  H       5.551747      0.381910     -0.476055
  H       4.009742     -1.433319      0.219454
  H       0.446311     -1.310705     -1.751918
  H      -1.267815     -0.576540     -0.130152
  H      -6.771636     -5.410496      6.355369
  H      -8.202284     -4.540670      5.731771
  H      -7.703961     -6.079085      4.995216
  H      -6.117739     -3.449053      4.960055
  H      -6.437703     -3.561985      2.484083
  H      -7.665621     -4.824584      2.720956
  H      -9.904940     -4.247700      3.517298
  H     -11.572365     -2.504615      4.067211
  H     -10.685537      1.164369      4.376828
  H     -11.968224      0.179839      3.663817
  H     -13.803130     -0.231899      5.041917
  H     -14.815089     -0.568212      7.286193
  H     -13.374693     -0.548755      9.321175
  H     -10.917093     -0.194693      9.088129
  H      -9.911929      0.122961      6.841334
  H      -8.475770      0.480381      3.997566
  H      -6.803905     -1.267233      3.453019
  H      -4.718169     -7.622178      6.775008
  H      -3.172759     -8.305223      7.339249
  H      -4.247887     -7.492813      8.493506
  H      -4.000001     -5.352119      7.281893
  H      -1.790017     -4.702538      7.956993
  H      -2.615290     -5.682999      9.185850
  H      -1.861761     -8.100184      9.549502
  H       0.094261     -9.607844      9.622322
  H       3.273162     -8.952440      7.686931
  H       2.237334    -10.303116      8.169510
  H       2.862948    -11.407189     10.122873
  H       3.907150    -11.432896     12.377157
  H       4.826593     -9.329617     13.351350
  H       4.687089     -7.205852     12.051060
  H       3.625909     -7.184926      9.809040
  H       2.293003     -6.874852      7.131493
  H       0.336497     -5.363092      7.061282
  N      -3.832196     -2.836896      5.821667
  H      -4.542624     -3.109618      6.508161
  H      -4.206017     -2.012088      5.341568
  H      -3.017499     -2.515700      6.354839
  N      -1.349643     -4.001941      4.851400
  N      -0.342315     -3.614470      5.218415
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166141708633
  N      -2.866664     -3.593074      2.639721
  C      -2.447473     -4.430896      1.520725
  C      -2.024819     -5.804685      2.032935
  N      -2.979381     -6.284898      3.065597
  C      -4.312683     -6.614890      2.477719
  C      -5.386084     -6.421704      3.539164
  N      -5.202183     -5.107668      4.144967
  Mo     -3.283711     -4.548135      4.396198
  N      -2.794970     -6.004578      5.763006
  C      -1.881205     -6.978949      5.191409
  C      -2.455607     -7.447373      3.853041
  H      -1.733139     -7.861179      5.837436
  H      -0.874068     -6.547838      5.030456
  H      -3.306151     -8.112511      4.055726
  H      -1.720790     -8.005662      3.247551
  H      -6.373559     -6.540531      3.058527
  H      -5.308996     -7.229569      4.298732
  H      -4.499007     -5.912627      1.655601
  H      -4.302286     -7.641361      2.068689
  H      -1.597052     -4.007083      0.959597
  H      -3.267375     -4.547086      0.778948
  H      -1.043565     -5.731963      2.521799
  H      -1.950678     -6.528798      1.198452
  C      -3.707889     -1.834446      1.090921
  C      -2.948473     -2.161610      2.384000
  C      -1.588271     -1.392018      2.480544
  C      -0.518304     -1.787712      1.500852
  C       0.496943     -2.682397      1.868643
  C       1.457893     -3.100517      0.946026
  C       1.446937     -2.631319     -0.372443
  C       2.494254     -3.069548     -1.372123
  C       3.424149     -1.951933     -1.800073
  C       3.590303     -1.630909     -3.152607
  C       4.453817     -0.604524     -3.546550
  C       5.165407      0.117264     -2.587220
  C       5.005273     -0.192907     -1.232897
  C       4.140608     -1.215764     -0.844577
  C       0.453051     -1.709976     -0.734610
  C      -0.508065     -1.294823      0.184508
  C      -7.332619     -5.147086      5.444849
  C      -6.422301     -4.389990      4.470173
  C      -7.191715     -3.945570      3.187896
  C      -8.225860     -2.889459      3.457250
  C      -9.582701     -3.206682      3.626442
  C     -10.522180     -2.223666      3.931182
  C     -10.141077     -0.881929      4.074555
  C     -11.165183      0.177976      4.418602
  C     -11.789377     -0.020439      5.784546
  C     -13.167512     -0.220311      5.927300
  C     -13.738637     -0.408713      7.189410
  C     -12.934388     -0.398918      8.329807
  C     -11.555922     -0.201329      8.199216
  C     -10.990604     -0.016859      6.937968
  C      -8.789776     -0.559854      3.901444
  C      -7.849071     -1.546171      3.597902
  C      -3.868639     -7.475687      7.456727
  C      -3.210872     -6.121893      7.146389
  C      -2.122830     -5.728392      8.198588
  C      -0.917804     -6.625562      8.279887
  C      -0.949661     -7.829412      9.004103
  C       0.155421     -8.676984      9.045758
  C       1.338685     -8.352024      8.366799
  C       2.543417     -9.264799      8.437925
  C       3.182724     -9.291196      9.812048
  C       3.282656    -10.483440     10.539193
  C       3.867374    -10.503631     11.808895
  C       4.362886     -9.325587     12.369393
  C       4.267884     -8.128531     11.652360
  C       3.680457     -8.112739     10.387842
  C       1.380521     -7.144227      7.661066
  C       0.274069     -6.293853      7.622552
  H      -4.692676     -2.324690      1.098141
  H      -3.165184     -2.173447      0.197880
  H      -3.861725     -0.749013      0.998538
  H      -3.548769     -1.737233      3.210164
  H      -1.818169     -0.319369      2.361390
  H      -1.209403     -1.531886      3.502897
  H       0.527217     -3.065929      2.890202
  H       2.234629     -3.804406      1.256519
  H       2.005337     -3.483467     -2.268296
  H       3.085402     -3.887605     -0.929351
  H       3.034643     -2.193986     -3.906746
  H       4.567987     -0.368132     -4.606273
  H       5.839591      0.919961     -2.890946
  H       5.556134      0.368080     -0.475403
  H       4.009064     -1.444512      0.215674
  H       0.440955     -1.305847     -1.750222
  H      -1.267532     -0.572020     -0.122373
  H      -6.775162     -5.411767      6.355476
  H      -8.204465     -4.540662      5.730673
  H      -7.706468     -6.079155      4.994079
  H      -6.118001     -3.450446      4.961628
  H      -6.435600     -3.561568      2.485471
  H      -7.664821     -4.823281      2.720084
  H      -9.904458     -4.245199      3.515008
  H     -11.571068     -2.500984      4.063952
  H     -10.681920      1.167245      4.375138
  H     -11.964629      0.183701      3.660860
  H     -13.800885     -0.227741      5.036750
  H     -14.815425     -0.564180      7.279816
  H     -13.377221     -0.545725      9.316391
  H     -10.919254     -0.192508      9.086076
  H      -9.911515      0.125312      6.840540
  H      -8.472184      0.481693      3.997925
  H      -6.801049     -1.267177      3.454591
  H      -4.714554     -7.634081      6.772610
  H      -3.167024     -8.312951      7.336192
  H      -4.244313     -7.504339      8.491049
  H      -4.003611     -5.362486      7.280655
  H      -1.795543     -4.705858      7.954779
  H      -2.617232     -5.688343      9.184381
  H      -1.856256     -8.103020      9.548748
  H       0.105226     -9.603387      9.623795
  H       3.285256     -8.933891      7.693488
  H       2.252657    -10.290960      8.163841
  H       2.897566    -11.408509     10.102839
  H       3.934644    -11.443535     12.360242
  H       4.819592     -9.337617     13.360534
  H       4.652180     -7.201947     12.083223
  H       3.597492     -7.171994      9.838422
  H       2.295298     -6.864205      7.132161
  H       0.333475     -5.359386      7.060200
  N      -3.831660     -2.841102      5.825322
  H      -4.542405     -3.115323      6.510903
  H      -4.205409     -2.015327      5.346820
  H      -3.017283     -2.520906      6.359538
  N      -1.349335     -4.008070      4.851214
  N      -0.340154     -3.624117      5.216828
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166145501696
  N      -2.868438     -3.586824      2.643400
  C      -2.454468     -4.423358      1.521329
  C      -2.027989     -5.797193      2.030042
  N      -2.978791     -6.280768      3.064699
  C      -4.312793     -6.613383      2.479777
  C      -5.384158     -6.421890      3.543593
  N      -5.201052     -5.107486      4.148996
  Mo     -3.283118     -4.545642      4.397990
  N      -2.791414     -6.004077      5.761954
  C      -1.876048     -6.975684      5.188341
  C      -2.450521     -7.443069      3.849613
  H      -1.726106     -7.858675      5.832888
  H      -0.869737     -6.542511      5.027504
  H      -3.298881     -8.111116      4.051919
  H      -1.714721     -7.997988      3.242240
  H      -6.372551     -6.542273      3.065316
  H      -5.304026     -7.229454      4.303131
  H      -4.502342     -5.911793      1.657813
  H      -4.301242     -7.639897      2.070911
  H      -1.607514     -3.998255      0.956106
  H      -3.278505     -4.539305      0.784113
  H      -1.045459     -5.723399      2.516182
  H      -1.954893     -6.519842      1.194194
  C      -3.708757     -1.821541      1.101920
  C      -2.946190     -2.154402      2.391638
  C      -1.583071     -1.389629      2.485905
  C      -0.517877     -1.785877      1.501266
  C       0.495346     -2.685517      1.862410
  C       1.451215     -3.104356      0.934823
  C       1.437170     -2.630845     -0.382064
  C       2.479169     -3.069459     -1.387071
  C       3.415310     -1.955107     -1.810006
  C       3.580873     -1.627000     -3.160920
  C       4.450092     -0.603743     -3.550405
  C       5.168070      0.107768     -2.588155
  C       5.008612     -0.209537     -1.235415
  C       4.138261     -1.229248     -0.851521
  C       0.445572     -1.704401     -0.737500
  C      -0.510590     -1.288656      0.186489
  C      -7.332642     -5.146095      5.447236
  C      -6.421690     -4.389766      4.472614
  C      -7.190004     -3.946630      3.189236
  C      -8.225311     -2.891092      3.456316
  C      -9.581852     -3.209475      3.625736
  C     -10.522418     -2.226925      3.928637
  C     -10.142834     -0.884455      4.069190
  C     -11.168185      0.174948      4.411094
  C     -11.791515     -0.021200      5.777749
  C     -13.169238     -0.223351      5.921511
  C     -13.739544     -0.409725      7.184291
  C     -12.934868     -0.395576      8.324364
  C     -11.556842     -0.195648      8.192751
  C     -10.992346     -0.013197      6.930840
  C      -8.791896     -0.561206      3.895516
  C      -7.849992     -1.547130      3.594478
  C      -3.858351     -7.480081      7.456274
  C      -3.205749     -6.123891      7.145671
  C      -2.118162     -5.727006      8.196884
  C      -0.912186     -6.622804      8.279786
  C      -0.943041     -7.825047      9.006813
  C       0.162859     -8.671359      9.050955
  C       1.346069     -8.346789      8.371525
  C       2.551270     -9.258698      8.444494
  C       3.183645     -9.293834      9.821692
  C       3.305099    -10.495171     10.530327
  C       3.885717    -10.523721     11.801783
  C       4.355289     -9.344932     12.382724
  C       4.238084     -8.138778     11.684510
  C       3.655210     -8.114815     10.418052
  C       1.386800     -7.140725      7.662921
  C       0.279402     -6.291602      7.621843
  H      -4.695495     -2.307803      1.111459
  H      -3.170503     -2.160767      0.206263
  H      -3.858556     -0.735293      1.012290
  H      -3.542355     -1.730230      3.220833
  H      -1.809705     -0.315832      2.370640
  H      -1.201301     -1.533621      3.506533
  H       0.527910     -3.072447      2.882629
  H       2.226195     -3.812485      1.240077
  H       1.985294     -3.474126     -2.284735
  H       3.066059     -3.894282     -0.951231
  H       3.020180     -2.182006     -3.917318
  H       4.563705     -0.361707     -4.608916
  H       5.846715      0.908027     -2.888374
  H       5.564471      0.343410     -0.475660
  H       4.007340     -1.463502      0.207604
  H       0.431251     -1.296951     -1.751713
  H      -1.268297     -0.561826     -0.115134
  H      -6.775931     -5.409686      6.358648
  H      -8.204889     -4.539610      5.731683
  H      -7.705821     -6.078750      4.997145
  H      -6.117894     -3.449772      4.963555
  H      -6.433288     -3.562628      2.487475
  H      -7.661866     -4.825066      2.721538
  H      -9.902400     -4.248607      3.516510
  H     -11.570987     -2.505154      4.062026
  H     -10.686243      1.164743      4.365118
  H     -11.967975      0.177806      3.653690
  H     -13.802937     -0.234115      5.031225
  H     -14.816001     -0.567028      7.275483
  H     -13.377031     -0.540807      9.311485
  H     -10.919849     -0.183378      9.079339
  H      -9.913578      0.130911      6.832710
  H      -8.475503      0.480893      3.990022
  H      -6.802194     -1.267388      3.450927
  H      -4.704106     -7.641581      6.772660
  H      -3.153906     -8.314952      7.335727
  H      -4.233430     -7.509838      8.490777
  H      -4.001282     -5.367564      7.281013
  H      -1.792278     -4.704547      7.950798
  H      -2.612080     -5.685690      9.182879
  H      -1.849469     -8.098087      9.552053
  H       0.113716     -9.595956      9.631957
  H       3.297055     -8.922330      7.706378
  H       2.263776    -10.283435      8.161620
  H       2.939857    -11.420753     10.078245
  H       3.969493    -11.470609     12.338737
  H       4.808453     -9.363383     13.375402
  H       4.601444     -7.211396     12.131605
  H       3.554002     -7.167218      9.883642
  H       2.301832     -6.860613      7.134486
  H       0.338536     -5.357870      7.058267
  N      -3.831792     -2.840525      5.828609
  H      -4.540814     -3.118236      6.514605
  H      -4.208979     -2.015329      5.351778
  H      -3.018026     -2.518255      6.362450
  N      -1.347753     -4.006703      4.849669
  N      -0.336458     -3.625300      5.212051
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166147796871
  N      -2.869961     -3.589020      2.647033
  C      -2.457154     -4.425695      1.524619
  C      -2.030186     -5.799511      2.032923
  N      -2.980251     -6.283332      3.068156
  C      -4.314502     -6.616148      2.483945
  C      -5.385475     -6.424312      3.548146
  N      -5.202105     -5.109691      4.153103
  Mo     -3.283973     -4.548218      4.401569
  N      -2.791703     -6.007014      5.765069
  C      -1.876164     -6.978212      5.191153
  C      -2.451168     -7.445581      3.852627
  H      -1.725704     -7.861278      5.835490
  H      -0.869985     -6.544818      5.030003
  H      -3.299197     -8.113971      4.055213
  H      -1.715444     -8.000142      3.244813
  H      -6.374011     -6.544838      3.070195
  H      -5.304996     -7.231591      4.307910
  H      -4.504452     -5.914885      1.661786
  H      -4.303104     -7.642798      2.075427
  H      -1.610772     -4.000629      0.958544
  H      -3.281986     -4.541625      0.788282
  H      -1.047286     -5.725814      2.518301
  H      -1.957725     -6.521982      1.196847
  C      -3.710990     -1.823780      1.106175
  C      -2.947602     -2.156545      2.395431
  C      -1.584547     -1.391482      2.488815
  C      -0.520192     -1.786643      1.502742
  C       0.494407     -2.685261      1.862645
  C       1.449590     -3.103127      0.933873
  C       1.433356     -2.629707     -0.383002
  C       2.474567     -3.067092     -1.389342
  C       3.411130     -1.952428     -1.810604
  C       3.576191     -1.621877     -3.160988
  C       4.445722     -0.598330     -3.548989
  C       5.164514      0.111048     -2.585767
  C       5.005560     -0.208698     -1.233545
  C       4.134902     -1.228706     -0.851122
  C       0.440386     -1.704247     -0.737195
  C      -0.514991     -1.289352      0.187971
  C      -7.334928     -5.145576      5.449456
  C      -6.422437     -4.390790      4.475100
  C      -7.189014     -3.947930      3.190634
  C      -8.223655     -2.891162      3.455388
  C      -9.580614     -3.208260      3.624020
  C     -10.520725     -2.224518      3.924456
  C     -10.140222     -0.882113      4.063282
  C     -11.165138      0.178673      4.402330
  C     -11.790686     -0.015400      5.768260
  C     -13.168703     -0.216795      5.910292
  C     -13.740896     -0.401321      7.172492
  C     -12.937840     -0.386038      8.313704
  C     -11.559552     -0.186812      8.183824
  C     -10.993175     -0.006221      6.922487
  C      -8.788865     -0.560190      3.890518
  C      -7.847436     -1.547293      3.591893
  C      -3.855646     -7.483358      7.461144
  C      -3.205065     -6.126501      7.149122
  C      -2.117480     -5.727497      8.199547
  C      -0.910304     -6.621731      8.281869
  C      -0.938705     -7.823012      9.010635
  C       0.168112     -8.668147      9.054136
  C       1.349879     -8.343276      8.372281
  C       2.555711     -9.254325      8.443470
  C       3.188462     -9.295006      9.820288
  C       3.323662    -10.501253     10.517964
  C       3.906194    -10.534957     11.788452
  C       4.363623     -9.356430     12.379525
  C       4.232260     -8.145306     11.692469
  C       3.647797     -8.116311     10.426841
  C       1.388318     -7.137959      7.662327
  C       0.279949     -6.290045      7.621806
  H      -4.697782     -2.309900      1.116376
  H      -3.173319     -2.163205      0.210240
  H      -3.860689     -0.737512      1.016457
  H      -3.543355     -1.732454      3.224933
  H      -1.811820     -0.317726      2.374310
  H      -1.201583     -1.535784      3.508905
  H       0.528558     -3.072093      2.882874
  H       2.225550     -3.810617      1.238148
  H       1.979977     -3.469723     -2.287513
  H       3.061272     -3.893058     -0.955405
  H       3.014825     -2.175172     -3.918142
  H       4.558938     -0.354378     -4.607105
  H       5.843407      0.911533     -2.884825
  H       5.562058      0.342558     -0.473027
  H       4.004382     -1.464837      0.207635
  H       0.424422     -1.296858     -1.751381
  H      -1.273675     -0.563134     -0.112658
  H      -6.779310     -5.408936      6.361602
  H      -8.206860     -4.538039      5.732617
  H      -7.708564     -6.078252      4.999763
  H      -6.118258     -3.450738      4.965683
  H      -6.431185     -3.565367      2.489306
  H      -7.661267     -4.826387      2.723319
  H      -9.901853     -4.247307      3.516023
  H     -11.569642     -2.501715      4.057248
  H     -10.682133      1.167929      4.356041
  H     -11.963704      0.181432      3.643638
  H     -13.801116     -0.228400      5.019101
  H     -14.817546     -0.558069      7.262341
  H     -13.381477     -0.529834      9.300375
  H     -10.923825     -0.173636      9.071311
  H      -9.914213      0.137366      6.825707
  H      -8.471791      0.481821      3.983719
  H      -6.799260     -1.268630      3.448963
  H      -4.701062     -7.647114      6.777644
  H      -3.149877     -8.317277      7.341861
  H      -4.230821     -7.512377      8.495634
  H      -4.001560     -5.371135      7.284271
  H      -1.793177     -4.704670      7.952933
  H      -2.610926     -5.686652      9.185797
  H      -1.843859     -8.095971      9.558016
  H       0.121105     -9.591705      9.636964
  H       3.301849     -8.914546      7.707159
  H       2.269413    -10.278122      8.155867
  H       2.967471    -11.426596     10.058217
  H       4.000539    -11.485629     12.316905
  H       4.818214     -9.378950     13.371471
  H       4.585781     -7.218070     12.147721
  H       3.535012     -7.165076      9.901258
  H       2.302432     -6.857335      7.132574
  H       0.337476     -5.356679      7.057454
  N      -3.832982     -2.842435      5.831434
  H      -4.540843     -3.121514      6.518065
  H      -4.212056     -2.017980      5.354834
  H      -3.019355     -2.518700      6.364563
  N      -1.348128     -4.009474      4.852148
  N      -0.335853     -3.629130      5.212869
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166149684382
  N      -2.872423     -3.590409      2.648688
  C      -2.458250     -4.427302      1.526980
  C      -2.030893     -5.800725      2.036073
  N      -2.980734     -6.284343      3.071611
  C      -4.314968     -6.617708      2.487738
  C      -5.385881     -6.425862      3.552036
  N      -5.203003     -5.110860      4.156369
  Mo     -3.284882     -4.548793      4.404142
  N      -2.790967     -6.006624      5.768080
  C      -1.875317     -6.977715      5.194237
  C      -2.451128     -7.446100      3.856380
  H      -1.723998     -7.860397      5.838928
  H      -0.869409     -6.544069      5.032176
  H      -3.298990     -8.114400      4.059975
  H      -1.715793     -8.001071      3.248452
  H      -6.374361     -6.547177      3.074142
  H      -5.304753     -7.232720      4.312148
  H      -4.505283     -5.916803      1.665367
  H      -4.303401     -7.644526      2.079635
  H      -1.611551     -4.001937      0.961528
  H      -3.282316     -4.543987      0.789918
  H      -1.047946     -5.726744      2.521281
  H      -1.958447     -6.523510      1.200243
  C      -3.714883     -1.826739      1.106784
  C      -2.951050     -2.158178      2.396189
  C      -1.588497     -1.392316      2.488750
  C      -0.524308     -1.787171      1.502289
  C       0.490569     -2.685564      1.862174
  C       1.445934     -3.103143      0.933448
  C       1.429503     -2.629747     -0.383420
  C       2.470972     -3.066491     -1.389754
  C       3.409070     -1.952016     -1.808205
  C       3.575184     -1.618870     -3.157822
  C       4.446051     -0.595501     -3.543277
  C       5.165155      0.111095     -2.578244
  C       5.005158     -0.211253     -1.226759
  C       4.133164     -1.231071     -0.846873
  C       0.436086     -1.704783     -0.737668
  C      -0.519425     -1.290107      0.187446
  C      -7.336085     -5.145313      5.452243
  C      -6.423397     -4.391681      4.477204
  C      -7.189645     -3.950528      3.192005
  C      -8.223974     -2.892945      3.454660
  C      -9.580973     -3.209438      3.624319
  C     -10.520894     -2.224846      3.922517
  C     -10.140131     -0.882168      4.058141
  C     -11.164865      0.179682      4.394589
  C     -11.791111     -0.011568      5.760589
  C     -13.169117     -0.213002      5.902551
  C     -13.741697     -0.394965      7.164952
  C     -12.939047     -0.377018      8.306414
  C     -11.560764     -0.177698      8.176619
  C     -10.994001      0.000317      6.915092
  C      -8.788746     -0.560889      3.884499
  C      -7.847531     -1.548837      3.587966
  C      -3.853013     -7.482252      7.465889
  C      -3.203431     -6.125202      7.152446
  C      -2.115726     -5.724990      8.202377
  C      -0.907887     -6.618381      8.283894
  C      -0.934766     -7.819213      9.013468
  C       0.172351     -8.664008      9.055770
  C       1.352999     -8.339128      8.371991
  C       2.558734     -9.250217      8.440876
  C       3.192620     -9.296924      9.816887
  C       3.339376    -10.507789     10.504105
  C       3.924301    -10.547165     11.773350
  C       4.372219     -9.369750     12.373823
  C       4.229060     -8.153947     11.697370
  C       3.642408     -8.119373     10.432846
  C       1.390162     -7.133952      7.661709
  C       0.281423     -6.286458      7.622202
  H      -4.701305     -2.313569      1.117406
  H      -3.177047     -2.166405      0.211052
  H      -3.865365     -0.740636      1.016341
  H      -3.546910     -1.733879      3.225502
  H      -1.816712     -0.318771      2.374122
  H      -1.204812     -1.536175      3.508633
  H       0.524518     -3.072612      2.882369
  H       2.222031     -3.810470      1.237764
  H       1.976622     -3.466893     -2.289032
  H       3.056538     -3.893849     -0.956919
  H       3.013577     -2.169968     -3.916399
  H       4.560080     -0.349503     -4.600832
  H       5.845103      0.911422     -2.875321
  H       5.561888      0.337798     -0.464819
  H       4.001852     -1.469209      0.211336
  H       0.420004     -1.297491     -1.751890
  H      -1.278273     -0.564079     -0.113214
  H      -6.780639     -5.407604      6.364797
  H      -8.208001     -4.537324      5.734514
  H      -7.709752     -6.078496      5.003602
  H      -6.119427     -3.451068      4.966810
  H      -6.431638     -3.569486      2.490093
  H      -7.662204     -4.829645      2.726186
  H      -9.902404     -4.248665      3.518692
  H     -11.569845     -2.501537      4.056082
  H     -10.681346      1.168611      4.346784
  H     -11.962924      0.181348      3.635368
  H     -13.801187     -0.226668      5.011144
  H     -14.818338     -0.551791      7.254766
  H     -13.383015     -0.518802      9.293228
  H     -10.925366     -0.162417      9.064308
  H      -9.915048      0.143989      6.818317
  H      -8.471506      0.481294      3.975173
  H      -6.799329     -1.270686      3.444211
  H      -4.697955     -7.647851      6.782259
  H      -3.146329     -8.315613      7.348130
  H      -4.228603     -7.510207      8.500260
  H      -4.000282     -5.370126      7.287238
  H      -1.792406     -4.701820      7.955989
  H      -2.609095     -5.684979      9.188689
  H      -1.838998     -8.091970      9.562465
  H       0.126611     -9.587205      9.639272
  H       3.305186     -8.907827      7.705941
  H       2.272451    -10.272818      8.148849
  H       2.990226    -11.432260     10.037244
  H       4.027709    -11.501417     12.293598
  H       4.828624     -9.396795     13.364821
  H       4.574897     -7.227579     12.160228
  H       3.520178     -7.164811      9.915470
  H       2.303547     -6.853169      7.130789
  H       0.337899     -5.353297      7.057397
  N      -3.835242     -2.841583      5.832116
  H      -4.541366     -3.121988      6.519972
  H      -4.217006     -2.018559      5.355228
  H      -3.021677     -2.515400      6.363821
  N      -1.349062     -4.007838      4.853510
  N      -0.336441     -3.626821      5.212489
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166150258924
  N      -2.871776     -3.593698      2.648285
  C      -2.456052     -4.431765      1.528049
  C      -2.028853     -5.804505      2.039221
  N      -2.979080     -6.286707      3.075040
  C      -4.313196     -6.620396      2.491116
  C      -5.384358     -6.427615      3.554985
  N      -5.201733     -5.112026      4.158063
  Mo     -3.283550     -4.549666      4.405386
  N      -2.789273     -6.005610      5.771104
  C      -1.873832     -6.977553      5.198381
  C      -2.449954     -7.447668      3.861232
  H      -1.722398     -7.859390      5.844207
  H      -0.867943     -6.544195      5.035521
  H      -3.298083     -8.115293      4.065914
  H      -1.714995     -8.003871      3.253976
  H      -6.372681     -6.549635      3.076939
  H      -5.303195     -7.233720      4.315900
  H      -4.503220     -5.920097      1.668167
  H      -4.301712     -7.647569      2.083882
  H      -1.608784     -4.006819      0.963132
  H      -3.279097     -4.549668      0.790039
  H      -1.046050     -5.730052      2.524646
  H      -1.956250     -6.528388      1.204351
  C      -3.717282     -1.834245      1.103119
  C      -2.952959     -2.162048      2.393215
  C      -1.592118     -1.393035      2.484579
  C      -0.527025     -1.786414      1.498468
  C       0.490684     -2.681150      1.859644
  C       1.447273     -3.097214      0.931515
  C       1.429251     -2.625891     -0.386083
  C       2.472030     -3.060820     -1.391833
  C       3.407428     -1.944294     -1.810915
  C       3.572719     -1.611575     -3.160738
  C       4.441050     -0.586293     -3.546830
  C       5.158412      0.122676     -2.582244
  C       4.999211     -0.199231     -1.230557
  C       4.129740     -1.220963     -0.850033
  C       0.432918     -1.704614     -0.741670
  C      -0.523742     -1.291362      0.182895
  C      -7.334436     -5.145314      5.454441
  C      -6.422174     -4.392712      4.478203
  C      -7.188969     -3.953523      3.192658
  C      -8.222847     -2.895216      3.454137
  C      -9.579814     -3.211074      3.625316
  C     -10.519299     -2.225738      3.922382
  C     -10.138099     -0.882924      4.055470
  C     -11.162353      0.179813      4.390661
  C     -11.788387     -0.009246      5.757058
  C     -13.166323     -0.210577      5.899660
  C     -13.738578     -0.390563      7.162497
  C     -12.935673     -0.370702      8.303734
  C     -11.557431     -0.171459      8.173315
  C     -10.990992      0.004574      6.911370
  C      -8.786748     -0.562286      3.880379
  C      -7.845987     -1.550980      3.584826
  C      -3.852977     -7.478424      7.470226
  C      -3.201888     -6.122351      7.155532
  C      -2.113815     -5.722692      8.205329
  C      -0.906979     -6.617371      8.287046
  C      -0.935046     -7.817704      9.017368
  C       0.170991     -8.663901      9.059637
  C       1.351716     -8.340992      8.375094
  C       2.556057     -9.253771      8.443720
  C       3.189921     -9.303181      9.819611
  C       3.340962    -10.516065     10.502323
  C       3.926434    -10.558137     11.771219
  C       4.370479     -9.381449     12.375951
  C       4.223048     -8.163620     11.704028
  C       3.635849     -8.126366     10.439796
  C       1.390107     -7.136278      7.664047
  C       0.282433     -6.287390      7.624500
  H      -4.702625     -2.323237      1.114339
  H      -3.178526     -2.174164      0.208037
  H      -3.870132     -0.748625      1.010944
  H      -3.549783     -1.737444      3.221687
  H      -1.823053     -0.320219      2.368671
  H      -1.207848     -1.534680      3.504573
  H       0.525850     -3.066538      2.880417
  H       2.225624     -3.801588      1.236900
  H       1.978892     -3.463091     -2.290931
  H       3.059581     -3.886379     -0.958257
  H       3.012483     -2.164528     -3.918977
  H       4.554467     -0.340669     -4.604538
  H       5.836381      0.924492     -2.879825
  H       5.554580      0.351655     -0.468949
  H       3.999023     -1.458752      0.208327
  H       0.415489     -1.298991     -1.756552
  H      -1.284890     -0.568202     -0.118882
  H      -6.778636     -5.406368      6.367132
  H      -8.206368     -4.537108      5.736227
  H      -7.708105     -6.079114      5.007076
  H      -6.118402     -3.451383      4.966535
  H      -6.431303     -3.573860      2.489651
  H      -7.662043     -4.833297      2.728601
  H      -9.901580     -4.250391      3.521640
  H     -11.568235     -2.501924      4.057098
  H     -10.678388      1.168454      4.341435
  H     -11.960487      0.180765      3.631521
  H     -13.798586     -0.225749      5.008414
  H     -14.815185     -0.547334      7.252822
  H     -13.379418     -0.510923      9.290871
  H     -10.921841     -0.154678      9.060838
  H      -9.912079      0.148177      6.814051
  H      -8.469180      0.479967      3.969040
  H      -6.797826     -1.273317      3.439846
  H      -4.697780     -7.644044      6.786445
  H      -3.146963     -8.312532      7.353669
  H      -4.228993     -7.504883      8.504483
  H      -3.997820     -5.366159      7.289551
  H      -1.789442     -4.699892      7.958841
  H      -2.607468     -5.682083      9.191466
  H      -1.839399     -8.088933      9.566923
  H       0.124298     -9.586834      9.643485
  H       3.303350     -8.911921      7.709308
  H       2.268280    -10.275621      8.150431
  H       2.994756    -11.439981     10.032181
  H       4.033342    -11.513966     12.287858
  H       4.827213     -9.410644     13.366734
  H       4.565768     -7.237844     12.170354
  H       3.510385     -7.170408      9.925799
  H       2.303577     -6.857063      7.132450
  H       0.339696     -5.354854      7.058764
  N      -3.834544     -2.840200      5.830700
  H      -4.540071     -3.120242      6.519299
  H      -4.217175     -2.018208      5.352753
  H      -3.020942     -2.512655      6.361496
  N      -1.347863     -4.007167      4.854062
  N      -0.335229     -3.625277      5.212062
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166151301720
  N      -2.872042     -3.595955      2.646477
  C      -2.454162     -4.434650      1.527556
  C      -2.027352     -5.806921      2.040440
  N      -2.978280     -6.288042      3.076085
  C      -4.312190     -6.621809      2.491710
  C      -5.383751     -6.428662      3.555101
  N      -5.201462     -5.112848      4.157734
  Mo     -3.283323     -4.550016      4.404853
  N      -2.788607     -6.004301      5.771972
  C      -1.873486     -6.977047      5.200067
  C      -2.449851     -7.448463      3.863459
  H      -1.722052     -7.858203      5.846815
  H      -0.867609     -6.543956      5.036524
  H      -3.298333     -8.115375      4.068989
  H      -1.715284     -8.005820      3.256790
  H      -6.371886     -6.551102      3.076775
  H      -5.302711     -7.234472      4.316366
  H      -4.501801     -5.921673      1.668534
  H      -4.300696     -7.649119      2.084802
  H      -1.606036     -4.009828      0.963798
  H      -3.275787     -4.553468      0.788114
  H      -1.044884     -5.732112      2.526492
  H      -1.954250     -6.531648      1.206348
  C      -3.719532     -1.839617      1.098703
  C      -2.955214     -2.164794      2.389504
  C      -1.595565     -1.393699      2.480396
  C      -0.529408     -1.786564      1.495261
  C       0.489439     -2.679416      1.857980
  C       1.447284     -3.094950      0.930952
  C       1.429426     -2.624943     -0.387142
  C       2.473611     -3.059135     -1.391742
  C       3.408177     -1.941737     -1.810391
  C       3.574008     -1.609135     -3.160175
  C       4.441566     -0.583066     -3.545922
  C       5.157611      0.126809     -2.581025
  C       4.997853     -0.194980     -1.229373
  C       4.129148     -1.217491     -0.849196
  C       0.431842     -1.705671     -0.744334
  C      -0.526081     -1.292952      0.179179
  C      -7.333479     -5.146624      5.455131
  C      -6.422061     -4.393970      4.478110
  C      -7.189852     -3.955677      3.192824
  C      -8.223032     -2.896739      3.454503
  C      -9.580026     -3.211810      3.626934
  C     -10.518794     -2.225831      3.924093
  C     -10.136809     -0.883145      4.056205
  C     -11.160294      0.180341      4.391405
  C     -11.786215     -0.007930      5.757954
  C     -13.164124     -0.209155      5.900794
  C     -13.736248     -0.388478      7.163790
  C     -12.933240     -0.368049      8.304927
  C     -11.554998     -0.168902      8.174280
  C     -10.988689      0.006466      6.912191
  C      -8.785415     -0.563291      3.879966
  C      -7.845390     -1.552622      3.584137
  C      -3.854040     -7.475210      7.471508
  C      -3.201598     -6.119873      7.156337
  C      -2.113391     -5.720788      8.206291
  C      -0.906759     -6.615714      8.287843
  C      -0.935077     -7.816309      9.017702
  C       0.170822     -8.662688      9.059712
  C       1.351677     -8.339696      8.375449
  C       2.555724     -9.252768      8.443911
  C       3.188548     -9.304219      9.820235
  C       3.344793    -10.519027     10.498368
  C       3.929754    -10.563297     11.767402
  C       4.368051     -9.386923     12.376909
  C       4.215469     -8.167216     11.709567
  C       3.628721     -8.127763     10.445173
  C       1.390311     -7.134707      7.664838
  C       0.282771     -6.285644      7.625500
  H      -4.704030     -2.330312      1.110043
  H      -3.179822     -2.179569      0.204206
  H      -3.874220     -0.754369      1.005337
  H      -3.552886     -1.739904      3.217234
  H      -1.828162     -0.321389      2.363217
  H      -1.211420     -1.533616      3.500713
  H       0.524406     -3.063858      2.879123
  H       2.226537     -3.797764      1.237610
  H       1.981749     -3.462224     -2.291167
  H       3.061662     -3.883891     -0.957328
  H       3.014841     -2.162819     -3.918667
  H       4.555425     -0.337553     -4.603608
  H       5.834977      0.929233     -2.878340
  H       5.552182      0.356605     -0.467514
  H       3.998003     -1.455188      0.209131
  H       0.414397     -1.301190     -1.759685
  H      -1.288225     -0.571390     -0.123926
  H      -6.776984     -5.407178      6.367540
  H      -8.205481     -4.538675      5.737270
  H      -7.707064     -6.080701      5.008270
  H      -6.118579     -3.452277      4.965905
  H      -6.432740     -3.576814      2.488788
  H      -7.663672     -4.835632      2.729893
  H      -9.902402     -4.251011      3.524007
  H     -11.567782     -2.501395      4.059673
  H     -10.675677      1.168644      4.341851
  H     -11.958530      0.181622      3.632374
  H     -13.796476     -0.224781      5.009618
  H     -14.812852     -0.545159      7.254312
  H     -13.376909     -0.507729      9.292175
  H     -10.919334     -0.151669      9.061742
  H      -9.909785      0.149991      6.814645
  H      -8.467231      0.478838      3.967835
  H      -6.797219     -1.275536      3.438145
  H      -4.698833     -7.640327      6.787604
  H      -3.148691     -8.309939      7.355334
  H      -4.230284     -7.500967      8.505701
  H      -3.996774     -5.362812      7.289863
  H      -1.788725     -4.697980      7.960238
  H      -2.607308     -5.680382      9.192300
  H      -1.839563     -8.087648      9.566983
  H       0.123853     -9.586038      9.642880
  H       3.303734     -8.910411      7.710432
  H       2.267888    -10.274201      8.149175
  H       3.003098    -11.442698     10.024457
  H       4.040862    -11.520619     12.280378
  H       4.824231     -9.417831     13.367893
  H       4.553621     -7.241709     12.179727
  H       3.499353     -7.170486      9.934633
  H       2.303867     -6.855464      7.133404
  H       0.340094     -5.353053      7.059854
  N      -3.834805     -2.838935      5.828203
  H      -4.539863     -3.118575      6.517435
  H      -4.218102     -2.017732      5.349445
  H      -3.021105     -2.510371      6.358210
  N      -1.347810     -4.006216      4.853047
  N      -0.335344     -3.623309      5.210411
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166151887685
  N      -2.871570     -3.599795      2.642448
  C      -2.450025     -4.440105      1.526203
  C      -2.024050     -5.811360      2.042680
  N      -2.976498     -6.290187      3.077928
  C      -4.309889     -6.624396      2.492556
  C      -5.382441     -6.430116      3.554734
  N      -5.200719     -5.113750      4.156261
  Mo     -3.282777     -4.549894      4.403155
  N      -2.787690     -6.000650      5.773481
  C      -1.873017     -6.975089      5.203659
  C      -2.449447     -7.449270      3.868060
  H      -1.721789     -7.854761      5.852438
  H      -0.867108     -6.542515      5.039008
  H      -3.298594     -8.114892      4.075047
  H      -1.715317     -8.008826      3.262881
  H      -6.370166     -6.553140      3.075698
  H      -5.302139     -7.235240      4.316849
  H      -4.498528     -5.924921      1.668605
  H      -4.298201     -7.652105      2.086649
  H      -1.600399     -4.015853      0.964231
  H      -3.269229     -4.560732      0.784365
  H      -1.042326     -5.735612      2.530094
  H      -1.949750     -6.537906      1.210287
  C      -3.722044     -1.849553      1.089253
  C      -2.958206     -2.169587      2.381631
  C      -1.600649     -1.394717      2.471971
  C      -0.532318     -1.786783      1.488922
  C       0.488647     -2.675947      1.854757
  C       1.448841     -3.090675      0.929860
  C       1.431318     -2.623463     -0.389272
  C       2.478153     -3.056581     -1.391575
  C       3.410848     -1.937574     -1.810111
  C       3.577537     -1.605878     -3.160015
  C       4.443373     -0.578338     -3.545721
  C       5.156820      0.133930     -2.580667
  C       4.996177     -0.186941     -1.228902
  C       4.129185     -1.210921     -0.848769
  C       0.431496     -1.707914     -0.749656
  C      -0.528797     -1.296024      0.171802
  C      -7.331380     -5.148759      5.455737
  C      -6.421688     -4.395840      4.477254
  C      -7.191552     -3.959118      3.192620
  C      -8.223751     -2.899420      3.455142
  C      -9.580654     -3.213539      3.629922
  C     -10.518328     -2.226813      3.928055
  C     -10.135305     -0.884297      4.058788
  C     -11.157592      0.180063      4.394884
  C     -11.782554     -0.007502      5.761943
  C     -13.160295     -0.209113      5.905753
  C     -13.731568     -0.387879      7.169220
  C     -12.927870     -0.366503      8.309835
  C     -11.549765     -0.166961      8.178220
  C     -10.984307      0.007858      6.915685
  C      -8.783993     -0.565372      3.880181
  C      -7.845055     -1.555461      3.583401
  C      -3.856752     -7.467775      7.473744
  C      -3.201759     -6.113866      7.157671
  C      -2.113442     -5.715641      8.207904
  C      -0.907275     -6.611111      8.289500
  C      -0.936568     -7.812598      9.017832
  C       0.168891     -8.659566      9.059263
  C       1.350309     -8.336249      8.376105
  C       2.553584     -9.250312      8.443941
  C       3.184168     -9.305975      9.821239
  C       3.348256    -10.524247     10.491329
  C       3.931931    -10.572997     11.760754
  C       4.361176     -9.397691     12.378737
  C       4.200746     -8.174645     11.719469
  C       3.615177     -8.130714     10.454676
  C       1.389915     -7.130318      7.667127
  C       0.282778     -6.280722      7.628233
  H      -4.705067     -2.343210      1.100634
  H      -3.180380     -2.189857      0.196072
  H      -3.879915     -0.764995      0.993364
  H      -3.557724     -1.743979      3.207672
  H      -1.836030     -0.323302      2.352220
  H      -1.217123     -1.531334      3.493018
  H       0.523337     -3.058310      2.876683
  H       2.229709     -3.790592      1.239009
  H       1.988697     -3.461853     -2.291327
  H       3.067351     -3.879443     -0.955143
  H       3.020461     -2.161475     -3.918646
  H       4.557941     -0.333578     -4.603505
  H       5.832843      0.937493     -2.877953
  H       5.548464      0.366509     -0.466914
  H       3.997356     -1.447913      0.209633
  H       0.414068     -1.305720     -1.765927
  H      -1.292668     -0.577382     -0.133886
  H      -6.773567     -5.408314      6.367624
  H      -8.203623     -4.541466      5.738561
  H      -7.704623     -6.083399      5.009770
  H      -6.118761     -3.453490      4.964088
  H      -6.435637     -3.581344      2.486696
  H      -7.666585     -4.839409      2.731614
  H      -9.903808     -4.252611      3.528148
  H     -11.567265     -2.501652      4.065486
  H     -10.672212      1.167962      4.344786
  H     -11.956465      0.181917      3.636511
  H     -13.793207     -0.225465      5.014991
  H     -14.808067     -0.544838      7.260516
  H     -13.370893     -0.505716      9.297438
  H     -10.913578     -0.148970      9.065290
  H      -9.905519      0.151735      6.817349
  H      -8.464995      0.476591      3.967025
  H      -6.796962     -1.279079      3.435552
  H      -4.701760     -7.631661      6.789811
  H      -3.152856     -8.303788      7.357934
  H      -4.233135     -7.492326      8.507914
  H      -3.995588     -5.355225      7.290083
  H      -1.788140     -4.692954      7.962147
  H      -2.607678     -5.675092      9.193747
  H      -1.841564     -8.084348      9.566067
  H       0.121064     -9.583887      9.640824
  H       3.302961     -8.906943      7.712325
  H       2.265483    -10.270841      8.146309
  H       3.013644    -11.447048     10.010712
  H       4.049192    -11.532964     12.267388
  H       4.816155     -9.432039     13.370161
  H       4.531720     -7.249985     12.196349
  H       3.479725     -7.170966      9.950416
  H       2.303913     -6.850843      7.136573
  H       0.340691     -5.347566      7.063552
  N      -3.834994     -2.835671      5.822598
  H      -4.539360     -3.114102      6.513018
  H      -4.219289     -2.015961      5.342090
  H      -3.021099     -2.505236      6.351138
  N      -1.347637     -4.004120      4.850654
  N      -0.335660     -3.619238      5.207251
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166152912463
  N      -2.870886     -3.602764      2.638684
  C      -2.446112     -4.444823      1.525068
  C      -2.020758     -5.814963      2.045108
  N      -2.974657     -6.291680      3.079944
  C      -4.307417     -6.626709      2.493584
  C      -5.381083     -6.431232      3.554419
  N      -5.199999     -5.114232      4.154742
  Mo     -3.282393     -4.549063      4.401477
  N      -2.786919     -5.996205      5.775136
  C      -1.872416     -6.972186      5.207573
  C      -2.448679     -7.449223      3.872945
  H      -1.721333     -7.850347      5.858387
  H      -0.866499     -6.539990      5.042002
  H      -3.298316     -8.113833      4.081213
  H      -1.714673     -8.010701      3.269373
  H      -6.368348     -6.554717      3.074529
  H      -5.301743     -7.235634      4.317421
  H      -4.495153     -5.928161      1.668646
  H      -4.295268     -7.654899      2.088914
  H      -1.595252     -4.021190      0.964457
  H      -3.263251     -4.567309      0.781244
  H      -1.039801     -5.738019      2.533875
  H      -1.945084     -6.543298      1.214411
  C      -3.723804     -1.858502      1.080087
  C      -2.960673     -2.173481      2.374099
  C      -1.604990     -1.395191      2.464004
  C      -0.534610     -1.786862      1.483034
  C       0.488238     -2.672527      1.852021
  C       1.450536     -3.086888      0.929173
  C       1.433274     -2.622794     -0.391079
  C       2.482455     -3.055427     -1.391141
  C       3.413633     -1.935239     -1.809907
  C       3.581173     -1.604767     -3.160009
  C       4.445607     -0.576139     -3.545956
  C       5.156786      0.138459     -2.580948
  C       4.995272     -0.181176     -1.228998
  C       4.129674     -1.206250     -0.848628
  C       0.431467     -1.710713     -0.754692
  C      -0.530921     -1.299186      0.164771
  C      -7.329550     -5.150724      5.455996
  C      -6.421401     -4.397378      4.476366
  C      -7.193056     -3.961833      3.192373
  C      -8.224494     -2.901594      3.455803
  C      -9.581304     -3.215030      3.632417
  C     -10.518113     -2.227797      3.931642
  C     -10.134282     -0.885441      4.061572
  C     -11.155594      0.179528      4.398730
  C     -11.779772     -0.007982      5.766130
  C     -13.157331     -0.210384      5.910612
  C     -13.727924     -0.389217      7.174381
  C     -12.923716     -0.367115      8.314620
  C     -11.545790     -0.166767      8.182329
  C     -10.981014      0.008123      6.919504
  C      -8.783056     -0.567188      3.881082
  C      -7.844982     -1.557780      3.583294
  C      -3.859200     -7.459805      7.476224
  C      -3.202093     -6.107142      7.159174
  C      -2.113839     -5.709154      8.209582
  C      -0.907863     -6.604824      8.291296
  C      -0.937909     -7.807375      9.017865
  C       0.167260     -8.654741      9.058531
  C       1.349198     -8.330702      8.376552
  C       2.551793     -9.245696      8.443194
  C       3.179924     -9.307368      9.821464
  C       3.353191    -10.529955     10.481371
  C       3.935587    -10.584803     11.751112
  C       4.354402     -9.411318     12.379673
  C       4.184644     -8.184079     11.730686
  C       3.600332     -8.134084     10.465535
  C       1.389632     -7.123584      7.669683
  C       0.282712     -6.273667      7.631381
  H      -4.705525     -2.354752      1.091462
  H      -3.180237     -2.199414      0.188299
  H      -3.884450     -0.774590      0.981537
  H      -3.562072     -1.747084      3.198367
  H      -1.842736     -0.324595      2.341579
  H      -1.222237     -1.528587      3.485790
  H       0.522713     -3.052581      2.874814
  H       2.232809     -3.784134      1.240796
  H       1.995140     -3.462920     -2.291048
  H       3.072553     -3.876497     -0.952569
  H       3.025915     -2.162222     -3.918610
  H       4.560876     -0.332380     -4.603894
  H       5.831721      0.942868     -2.878423
  H       5.545778      0.374097     -0.467047
  H       3.997167     -1.442283      0.209903
  H       0.414043     -1.310982     -1.771933
  H      -1.296275     -0.583222     -0.143480
  H      -6.770669     -5.409400      6.367476
  H      -8.202099     -4.544134      5.739383
  H      -7.702324     -6.085860      5.010681
  H      -6.119011     -3.454513      4.962506
  H      -6.438181     -3.584878      2.484879
  H      -7.669142     -4.842354      2.732911
  H      -9.905038     -4.253990      3.531356
  H     -11.566985     -2.502123      4.070573
  H     -10.669587      1.167108      4.348535
  H     -11.955007      0.182138      3.640916
  H     -13.790660     -0.227270      5.020157
  H     -14.804291     -0.546770      7.266209
  H     -13.366201     -0.506356      9.302460
  H     -10.909221     -0.148178      9.069113
  H      -9.902363      0.152691      6.820654
  H      -8.463443      0.474633      3.967363
  H      -6.796949     -1.281932      3.434035
  H      -4.704513     -7.622646      6.792412
  H      -3.156631     -8.296962      7.360668
  H      -4.235534     -7.483242      8.510434
  H      -3.994903     -5.347247      7.290335
  H      -1.788239     -4.686573      7.963729
  H      -2.608174     -5.668292      9.195368
  H      -1.843306     -8.079773      9.565106
  H       0.118836     -9.579994      9.638557
  H       3.302706     -8.900201      7.714138
  H       2.263767    -10.264966      8.141170
  H       3.026616    -11.451288      9.992469
  H       4.059913    -11.548055     12.249765
  H       4.808269     -9.450359     13.371434
  H       4.507326     -7.260814     12.215894
  H       3.457388     -7.171172      9.969453
  H       2.304089     -6.843498      7.140238
  H       0.341160     -5.339659      7.068139
  N      -3.835486     -2.831896      5.817095
  H      -4.538900     -3.109290      6.508901
  H      -4.221203     -2.013850      5.334896
  H      -3.021424     -2.499231      6.343980
  N      -1.347607     -4.001494      4.848263
  N      -0.336100     -3.614743      5.204143
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166154023708
  N      -2.869497     -3.606532      2.633333
  C      -2.440015     -4.451622      1.523944
  C      -2.015212     -5.819760      2.049763
  N      -2.971221     -6.293335      3.084030
  C      -4.302838     -6.630269      2.496208
  C      -5.378401     -6.432805      3.554756
  N      -5.198548     -5.114600      4.152824
  Mo     -3.281656     -4.546866      4.399313
  N      -2.785397     -5.988030      5.778546
  C      -1.870771     -6.966239      5.214841
  C      -2.446486     -7.448101      3.881764
  H      -1.719767     -7.841925      5.868945
  H      -0.864881     -6.534472      5.048011
  H      -3.296638     -8.111465      4.091950
  H      -1.712298     -8.012305      3.280907
  H      -6.364849     -6.557095      3.073339
  H      -5.300664     -7.235881      4.319335
  H      -4.489324     -5.933631      1.669377
  H      -4.289599     -7.659375      2.093915
  H      -1.587548     -4.029010      0.964944
  H      -3.254258     -4.577333      0.777460
  H      -1.035476     -5.740510      2.540592
  H      -1.937165     -6.550952      1.221808
  C      -3.726254     -1.872009      1.066011
  C      -2.964216     -2.178753      2.362596
  C      -1.611448     -1.395150      2.451605
  C      -0.538032     -1.786526      1.473788
  C       0.487754     -2.666619      1.847776
  C       1.453091     -3.080778      0.928018
  C       1.435957     -2.622050     -0.394109
  C       2.488488     -3.054421     -1.390774
  C       3.417387     -1.932682     -1.810473
  C       3.586033     -1.604558     -3.161015
  C       4.448342     -0.574480     -3.547834
  C       5.156275      0.143944     -2.583276
  C       4.993631     -0.173328     -1.230909
  C       4.130140     -1.199863     -0.849673
  C       0.431078     -1.715418     -0.762831
  C      -0.534304     -1.304062      0.153588
  C      -7.326652     -5.153512      5.456468
  C      -6.420750     -4.399500      4.475237
  C      -7.194889     -3.965842      3.192075
  C      -8.225488     -2.905015      3.456577
  C      -9.582089     -3.217784      3.635833
  C     -10.517898     -2.230012      3.936521
  C     -10.133231     -0.887779      4.065129
  C     -11.153356      0.177878      4.403781
  C     -11.776166     -0.009647      5.771771
  C     -13.153347     -0.213873      5.917448
  C     -13.722688     -0.392934      7.181749
  C     -12.917587     -0.369223      8.321336
  C     -11.540053     -0.167013      8.187843
  C     -10.976528      0.008103      6.924489
  C      -8.782214     -0.570183      3.881881
  C      -7.845143     -1.561300      3.582804
  C      -3.862195     -7.446209      7.481166
  C      -3.202340     -6.095292      7.162360
  C      -2.114457     -5.696874      8.212972
  C      -0.908457     -6.592454      8.294917
  C      -0.939450     -7.796856      9.018444
  C       0.165409     -8.644656      9.057698
  C       1.348123     -8.319056      8.377689
  C       2.549674     -9.235488      8.441686
  C       3.173130     -9.310221      9.821541
  C       3.362684    -10.541047     10.461432
  C       3.942655    -10.608735     11.731638
  C       4.342675     -9.439932     12.380905
  C       4.156279     -8.204643     11.752159
  C       3.574438     -8.141901     10.486414
  C       1.389724     -7.109800      7.674652
  C       0.282932     -6.259622      7.637389
  H      -4.706037     -2.372074      1.077621
  H      -3.179848     -2.214295      0.176500
  H      -3.890988     -0.789131      0.962881
  H      -3.568611     -1.751044      3.183988
  H      -1.852754     -0.325853      2.324792
  H      -1.229849     -1.523378      3.474507
  H       0.522064     -3.042722      2.872031
  H       2.237546     -3.773817      1.243525
  H       2.004253     -3.465638     -2.290639
  H       3.079949     -3.872613     -0.948692
  H       3.033368     -2.165051     -3.919272
  H       4.564528     -0.332623     -4.606110
  H       5.829564      0.949479     -2.881432
  H       5.541592      0.384941     -0.469312
  H       3.996749     -1.434057      0.209154
  H       0.413495     -1.319851     -1.781690
  H      -1.301922     -0.592276     -0.158669
  H      -6.766415     -5.410611      6.367554
  H      -8.199826     -4.548059      5.740352
  H      -7.698445     -6.089520      5.012170
  H      -6.119286     -3.455845      4.960366
  H      -6.441487     -3.590041      2.482379
  H      -7.672332     -4.846820      2.734897
  H      -9.906391     -4.256677      3.535924
  H     -11.566598     -2.503850      4.077676
  H     -10.666637      1.165085      4.353353
  H     -11.953637      0.181395      3.646871
  H     -13.787397     -0.231951      5.027531
  H     -14.798768     -0.551883      7.274515
  H     -13.359069     -0.508608      9.309604
  H     -10.902809     -0.147108      9.074114
  H      -9.898163      0.154222      6.824763
  H      -8.462008      0.471535      3.967209
  H      -6.797247     -1.286023      3.431542
  H      -4.707915     -7.607919      6.797582
  H      -3.161429     -8.284948      7.366247
  H      -4.238452     -7.467807      8.515444
  H      -3.993979     -5.333811      7.291231
  H      -1.788809     -4.674404      7.966670
  H      -2.608832     -5.655483      9.198724
  H      -1.845386     -8.070539      9.564127
  H       0.116257     -9.571430      9.635222
  H       3.303650     -8.884708      7.718260
  H       2.262257    -10.251983      8.129777
  H       3.050491    -11.458672      9.956403
  H       4.079498    -11.578270     12.214588
  H       4.794537     -9.488911     13.373142
  H       4.464004     -7.284955     12.253631
  H       3.418041     -7.172937     10.006449
  H       2.304911     -6.828363      7.147187
  H       0.342109     -5.324062      7.076764
  N      -3.836550     -2.825068      5.808719
  H      -4.538018     -3.101115      6.503032
  H      -4.225209     -2.010008      5.323828
  H      -3.022292     -2.488223      6.332650
  N      -1.347459     -3.996215      4.844891
  N      -0.336642     -3.606572      5.199531
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166156277463
  N      -2.865174     -3.615761      2.619746
  C      -2.422855     -4.469470      1.522344
  C      -1.998350     -5.831379      2.064516
  N      -2.959574     -6.296785      3.097498
  C      -4.287783     -6.640408      2.506019
  C      -5.368688     -6.437652      3.558119
  N      -5.193046     -5.115695      4.149188
  Mo     -3.278538     -4.539463      4.394617
  N      -2.779203     -5.963249      5.789756
  C      -1.863428     -6.946997      5.237183
  C      -2.437170     -7.443059      3.908584
  H      -1.712093     -7.815526      5.900557
  H      -0.857838     -6.515891      5.066983
  H      -3.288122     -8.103700      4.124170
  H      -1.701906     -8.014175      3.315473
  H      -6.352742     -6.564956      3.072441
  H      -5.294875     -7.236582      4.327434
  H      -4.471444     -5.949848      1.673490
  H      -4.270761     -7.672284      2.111042
  H      -1.566651     -4.049365      0.967017
  H      -3.229460     -4.605082      0.769260
  H      -1.021992     -5.744732      2.560744
  H      -1.913333     -6.570562      1.244391
  C      -3.733985     -1.909671      1.028077
  C      -2.974210     -2.192546      2.331291
  C      -1.629932     -1.393751      2.416417
  C      -0.548643     -1.784455      1.446849
  C       0.485767     -2.648211      1.834574
  C       1.458964     -3.062098      0.922999
  C       1.441075     -2.619451     -0.404574
  C       2.502142     -3.051473     -1.392336
  C       3.424483     -1.925696     -1.815770
  C       3.595267     -1.604640     -3.167757
  C       4.451413     -0.570763     -3.558076
  C       5.151002      0.158606     -2.595638
  C       4.986157     -0.151550     -1.241900
  C       4.128777     -1.181920     -0.857181
  C       0.427195     -1.728793     -0.787350
  C      -0.545864     -1.317561      0.121012
  C      -7.317538     -5.161663      5.458832
  C      -6.417824     -4.405837      4.473260
  C      -7.198467     -3.978117      3.191994
  C      -8.227066     -2.915748      3.458470
  C      -9.582992     -3.226904      3.645200
  C     -10.516336     -2.237649      3.948964
  C     -10.129744     -0.895553      4.072878
  C     -11.146875      0.172039      4.414711
  C     -11.765784     -0.014618      5.784510
  C     -13.141726     -0.224773      5.933790
  C     -13.707373     -0.403712      7.199761
  C     -12.899762     -0.373876      8.337458
  C     -11.523506     -0.165599      8.200360
  C     -10.963665      0.009371      6.935337
  C      -8.779405     -0.579553      3.881870
  C      -7.844830     -1.572099      3.580080
  C      -3.867629     -7.406953      7.496571
  C      -3.201321     -6.060361      7.172798
  C      -2.115219     -5.659432      8.224211
  C      -0.908274     -6.553603      8.306920
  C      -0.941076     -7.763469      9.021412
  C       0.163655     -8.611470      9.056813
  C       1.348605     -8.280067      8.383172
  C       2.547777     -9.199637      8.439185
  C       3.153186     -9.320289      9.824021
  C       3.396623    -10.574830     10.396238
  C       3.966236    -10.686553     11.667944
  C       4.301389     -9.538443     12.387291
  C       4.059989     -8.280095     11.826929
  C       3.488794     -8.173618     10.559143
  C       1.392714     -7.064462      7.691630
  C       0.285390     -6.214691      7.656866
  H      -4.708295     -2.420282      1.041511
  H      -3.180318     -2.256332      0.144804
  H      -3.910105     -0.829941      0.911467
  H      -3.586649     -1.761248      3.144806
  H      -1.881511     -0.328383      2.276990
  H      -1.250894     -1.506983      3.442103
  H       0.520335     -3.012530      2.863069
  H       2.249861     -3.742775      1.249183
  H       2.025850     -3.473305     -2.291492
  H       3.097570     -3.861475     -0.940641
  H       3.049261     -2.173816     -3.924368
  H       4.569410     -0.334620     -4.617441
  H       5.819520      0.967094     -2.896528
  H       5.527584      0.415292     -0.481964
  H       3.993663     -1.410565      0.202637
  H       0.408340     -1.345713     -1.810933
  H      -1.320196     -0.618090     -0.202265
  H      -6.753922     -5.413695      6.369226
  H      -8.192808     -4.559566      5.743397
  H      -7.686014     -6.100432      5.017629
  H      -6.119383     -3.459806      4.955460
  H      -6.448970     -3.605730      2.476359
  H      -7.679277     -4.860688      2.741414
  H      -9.908573     -4.265764      3.549219
  H     -11.564479     -2.510302      4.096356
  H     -10.658374      1.158263      4.362893
  H     -11.949512      0.177298      3.660277
  H     -13.777794     -0.247452      5.045422
  H     -14.782517     -0.567234      7.295349
  H     -13.338298     -0.513058      9.327065
  H     -10.884354     -0.140721      9.085133
  H      -9.886221      0.160481      6.832994
  H      -8.457915      0.462053      3.963670
  H      -6.797389     -1.298282      3.423100
  H      -4.713970     -7.566679      6.813283
  H      -3.171043     -8.249467      7.384183
  H      -4.244151     -7.423381      8.530856
  H      -3.990567     -5.295304      7.294716
  H      -1.790449     -4.636939      7.976774
  H      -2.609987     -5.617167      9.209752
  H      -1.848458     -8.041726      9.562280
  H       0.113054     -9.542785      9.626827
  H       3.312946     -8.828972      7.737438
  H       2.264685    -10.205810      8.091424
  H       3.134031    -11.476292      9.836735
  H       4.144754    -11.674195     12.097672
  H       4.744709     -9.621648     13.381103
  H       4.316136     -7.376362     12.383451
  H       3.288106     -7.187693     10.133304
  H       2.310025     -6.778054      7.170563
  H       0.345987     -5.274595      7.103926
  N      -3.839628     -2.804561      5.785902
  H      -4.534657     -3.077623      6.487823
  H      -4.238133     -1.998797      5.293523
  H      -3.025102     -2.454586      6.300751
  N      -1.346060     -3.979114      4.836118
  N      -0.336856     -3.581544      5.186360
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166158355500
  N      -2.864938     -3.613167      2.620446
  C      -2.424245     -4.466558      1.522081
  C      -1.998589     -5.828500      2.063191
  N      -2.958878     -6.295041      3.096564
  C      -4.287096     -6.639435      2.505604
  C      -5.367809     -6.437177      3.557987
  N      -5.192442     -5.115211      4.149120
  Mo     -3.278189     -4.538315      4.394501
  N      -2.778337     -5.962830      5.788956
  C      -1.861852     -6.945619      5.235889
  C      -2.435236     -7.441286      3.906962
  H      -1.710100     -7.814528      5.898687
  H      -0.856435     -6.513910      5.066198
  H      -3.285541     -8.102878      4.122171
  H      -1.699440     -8.011279      3.313438
  H      -6.351909     -6.564600      3.072429
  H      -5.293600     -7.236154      4.327191
  H      -4.471470     -5.949146      1.673008
  H      -4.269610     -7.671344      2.110733
  H      -1.569083     -4.046145      0.965422
  H      -3.232162     -4.602048      0.770393
  H      -1.021950     -5.741544      2.558805
  H      -1.913700     -6.567149      1.242567
  C      -3.733408     -1.905277      1.030613
  C      -2.972915     -2.189617      2.333092
  C      -1.627906     -1.392049      2.417705
  C      -0.547709     -1.783445      1.447175
  C       0.486149     -2.648347      1.833810
  C       1.458134     -3.062988      0.921251
  C       1.439528     -2.619978     -0.406174
  C       2.499183     -3.052947     -1.395031
  C       3.422151     -1.928020     -1.819367
  C       3.591963     -1.607146     -3.171518
  C       4.448634     -0.574014     -3.562655
  C       5.149723      0.154788     -2.600880
  C       4.985861     -0.155189     -1.246980
  C       4.127957     -1.184819     -0.861445
  C       0.426275     -1.728113     -0.787824
  C      -0.545545     -1.316103      0.121486
  C      -7.317561     -5.161781      5.457902
  C      -6.417362     -4.405512      4.473151
  C      -7.197275     -3.977025      3.191720
  C      -8.226372     -2.915147      3.458173
  C      -9.582266     -3.226864      3.644230
  C     -10.516076     -2.238062      3.948040
  C     -10.129994     -0.895889      4.072728
  C     -11.147599      0.171182      4.414800
  C     -11.766257     -0.016119      5.784639
  C     -13.142058     -0.227110      5.934070
  C     -13.707418     -0.406706      7.200069
  C     -12.899661     -0.376686      8.337665
  C     -11.523555     -0.167558      8.200423
  C     -10.963994      0.008057      6.935357
  C      -8.779695     -0.579329      3.882371
  C      -7.844665     -1.571414      3.580496
  C      -3.864999     -7.408487      7.495362
  C      -3.200400     -6.060953      7.171974
  C      -2.114973     -5.658726      8.223541
  C      -0.907157     -6.551733      8.306794
  C      -0.939039     -7.761432      9.021633
  C       0.166612     -8.608179      9.057999
  C       1.351654     -8.275616      8.385075
  C       2.551791     -9.193837      8.441831
  C       3.153158     -9.319752      9.827901
  C       3.400693    -10.576491     10.393472
  C       3.966866    -10.693068     11.666267
  C       4.294097     -9.547701     12.393609
  C       4.048564     -8.287199     11.839945
  C       3.481078     -8.175902     10.570870
  C       1.394824     -7.060200      7.693176
  C       0.286513     -6.211726      7.657352
  H      -4.708308     -2.414741      1.044569
  H      -3.180806     -2.252232      0.146781
  H      -3.908338     -0.825292      0.914536
  H      -3.584413     -1.758453      3.147377
  H      -1.878590     -0.326399      2.278840
  H      -1.248269     -1.506036      3.443071
  H       0.521210     -3.012956      2.862189
  H       2.248613     -3.744577      1.246538
  H       2.021576     -3.474319     -2.293704
  H       3.094308     -3.863531     -0.943975
  H       3.044748     -2.175861     -3.927602
  H       4.565851     -0.337996     -4.622134
  H       5.818649      0.962702     -2.902405
  H       5.528470      0.411217     -0.487563
  H       3.993606     -1.413313      0.198503
  H       0.406987     -1.344672     -1.811262
  H      -1.319427     -0.615709     -0.200868
  H      -6.754540     -5.414080      6.368584
  H      -8.193018     -4.559796      5.742125
  H      -7.685733     -6.100416      5.016170
  H      -6.119006     -3.459812      4.956050
  H      -6.447349     -3.603911      2.476928
  H      -7.677480     -4.859438      2.740165
  H      -9.907469     -4.265785      3.547641
  H     -11.564183     -2.511147      4.094897
  H     -10.659517      1.157623      4.363203
  H     -11.950299      0.176261      3.660443
  H     -13.778237     -0.249934      5.045784
  H     -14.782452     -0.570889      7.295766
  H     -13.337969     -0.516386      9.327301
  H     -10.884278     -0.142521      9.085102
  H      -9.886649      0.159811      6.832938
  H      -8.458627      0.462366      3.964706
  H      -6.797249     -1.297196      3.424029
  H      -4.710990     -7.569284      6.811902
  H      -3.167344     -8.250123      7.383072
  H      -4.241709     -7.425515      8.529574
  H      -3.990746     -5.297014      7.293897
  H      -1.791124     -4.636004      7.975880
  H      -2.609918     -5.616661      9.209005
  H      -1.846343     -8.040433      9.562238
  H       0.116730     -9.539281      9.628411
  H       3.318904     -8.819298      7.744229
  H       2.271277    -10.198894      8.088668
  H       3.143994    -11.475873      9.827902
  H       4.148650    -11.682397     12.090706
  H       4.734642     -9.634745     13.388326
  H       4.298630     -7.385569     12.402612
  H       3.277337     -7.188453     10.150099
  H       2.312187     -6.772829      7.172732
  H       0.346436     -5.271742      7.104171
  N      -3.839686     -2.804392      5.786774
  H      -4.533985     -3.078422      6.489048
  H      -4.239295     -1.998826      5.294954
  H      -3.025237     -2.453759      6.301297
  N      -1.345578     -3.978138      4.835969
  N      -0.336053     -3.581292      5.186075
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166165038630
  N      -2.862867     -3.604747      2.621470
  C      -2.425688     -4.457916      1.521309
  C      -1.996307     -5.819313      2.060605
  N      -2.954175     -6.288849      3.095006
  C      -4.282013     -6.636294      2.505164
  C      -5.362790     -6.435181      3.557664
  N      -5.188836     -5.112839      4.148303
  Mo     -3.275633     -4.533226      4.393798
  N      -2.774094     -5.958680      5.787746
  C      -1.855048     -6.938545      5.233967
  C      -2.426955     -7.434319      3.904346
  H      -1.701713     -7.808144      5.895611
  H      -0.850238     -6.504876      5.065691
  H      -3.275322     -8.098582      4.118873
  H      -1.689426     -8.001394      3.310213
  H      -6.346631     -6.563497      3.071788
  H      -5.287497     -7.233804      4.327045
  H      -4.468358     -5.947553      1.671729
  H      -4.262735     -7.668629      2.111461
  H      -1.573377     -4.036720      0.960968
  H      -3.236772     -4.594177      0.773220
  H      -1.019143     -5.730804      2.554888
  H      -1.911151     -6.556895      1.239025
  C      -3.731455     -1.894010      1.034682
  C      -2.969312     -2.180616      2.335768
  C      -1.623234     -1.385033      2.418999
  C      -0.544947     -1.778872      1.447231
  C       0.487446     -2.645924      1.833003
  C       1.457216     -3.063247      0.919215
  C       1.437784     -2.620760     -0.408312
  C       2.494583     -3.057290     -1.398678
  C       3.415387     -1.933678     -1.831017
  C       3.580522     -1.618411     -3.185050
  C       4.435084     -0.586255     -3.583347
  C       5.138686      0.147185     -2.626960
  C       4.979506     -0.157194     -1.271215
  C       4.123713     -1.185869     -0.878547
  C       0.426230     -1.726513     -0.788970
  C      -0.543337     -1.311830      0.121435
  C      -7.315752     -5.162557      5.454415
  C      -6.414442     -4.404176      4.472473
  C      -7.192142     -3.973386      3.190530
  C      -8.223746     -2.914022      3.456994
  C      -9.579253     -3.228654      3.641188
  C     -10.515327     -2.242089      3.945227
  C     -10.131992     -0.899343      4.072344
  C     -11.151924      0.165185      4.415437
  C     -11.768625     -0.024155      5.785944
  C     -13.143803     -0.237829      5.937093
  C     -13.707118     -0.419349      7.203712
  C     -12.897922     -0.388544      8.340266
  C     -11.522415     -0.176696      8.201341
  C     -10.964869      0.000796      6.935619
  C      -8.782136     -0.579849      3.883772
  C      -7.844882     -1.569692      3.581407
  C      -3.855485     -7.408791      7.493914
  C      -3.195931     -6.058715      7.170737
  C      -2.112451     -5.652450      8.222589
  C      -0.902271     -6.542291      8.307449
  C      -0.931506     -7.750951      9.024128
  C       0.176578     -8.594376      9.063399
  C       1.361660     -8.259294      8.391892
  C       2.564330     -9.174084      8.450021
  C       3.150536     -9.321306      9.840063
  C       3.390858    -10.586716     10.389139
  C       3.942315    -10.723065     11.666350
  C       4.260891     -9.589290     12.415411
  C       4.022821     -8.320245     11.878311
  C       3.470850     -8.189244     10.604133
  C       1.402178     -7.044889      7.698039
  C       0.291216     -6.199977      7.658877
  H      -4.707708     -2.400809      1.050265
  H      -3.181217     -2.242532      0.149982
  H      -3.903620     -0.813573      0.918728
  H      -3.579219     -1.749995      3.151545
  H      -1.872283     -0.319018      2.280237
  H      -1.242500     -1.499611      3.443881
  H       0.522970     -3.010026      2.861529
  H       2.246723     -3.746327      1.243716
  H       2.014459     -3.483250     -2.293861
  H       3.091689     -3.865457     -0.945883
  H       3.031249     -2.190737     -3.936905
  H       4.548642     -0.354614     -4.644191
  H       5.805949      0.954364     -2.934086
  H       5.524147      0.412860     -0.515994
  H       3.992949     -1.410028      0.182774
  H       0.406746     -1.343201     -1.812454
  H      -1.316088     -0.609741     -0.199949
  H      -6.754587     -5.415473      6.366066
  H      -8.192159     -4.561422      5.737513
  H      -7.682418     -6.100923      5.010920
  H      -6.116726     -3.459595      4.957909
  H      -6.440978     -3.596959      2.478844
  H      -7.669348     -4.855591      2.735336
  H      -9.902462     -4.268013      3.542631
  H     -11.563075     -2.517419      4.090461
  H     -10.666148      1.152766      4.363864
  H     -11.955301      0.168627      3.661835
  H     -13.781088     -0.261305      5.049613
  H     -14.781708     -0.585657      7.300719
  H     -13.334658     -0.529749      9.330383
  H     -10.881952     -0.151011      9.085141
  H      -9.887930      0.154555      6.831967
  H      -8.463289      0.462407      3.967648
  H      -6.797841     -1.293271      3.426264
  H      -4.700056     -7.573685      6.809707
  H      -3.154452     -8.247824      7.383146
  H      -4.233235     -7.426633      8.527755
  H      -3.989477     -5.297940      7.292060
  H      -1.791104     -4.629121      7.974327
  H      -2.608153     -5.610944      9.207685
  H      -1.838495     -8.031558      9.564407
  H       0.128510     -9.524738      9.635135
  H       3.338741     -8.785629      7.768173
  H       2.291739    -10.173977      8.076087
  H       3.140160    -11.477261      9.807102
  H       4.119005    -11.718921     12.077457
  H       4.689740     -9.692053     13.413728
  H       4.266857     -7.427515     12.457544
  H       3.274569     -7.195406     10.195175
  H       2.319433     -6.755369      7.178604
  H       0.349111     -5.260943      7.103926
  N      -3.839338     -2.801198      5.787916
  H      -4.531077     -3.077631      6.491769
  H      -4.242548     -1.996908      5.296944
  H      -3.024975     -2.447877      6.300753
  N      -1.343588     -3.970418      4.836513
  N      -0.334408     -3.573835      5.187795
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166166822312
  N      -2.855664     -3.603914      2.609573
  C      -2.409327     -4.464414      1.518867
  C      -1.976570     -5.819395      2.071438
  N      -2.937010     -6.284430      3.105486
  C      -4.261253     -6.640976      2.513235
  C      -5.347058     -6.436502      3.559874
  N      -5.178673     -5.110467      4.143742
  Mo     -3.268815     -4.520299      4.388449
  N      -2.762894     -5.930565      5.796440
  C      -1.840176     -6.912328      5.252067
  C      -2.408670     -7.421322      3.925969
  H      -1.684855     -7.775967      5.921031
  H      -0.836349     -6.477145      5.081938
  H      -3.255960     -8.085503      4.144976
  H      -1.668636     -7.992007      3.338366
  H      -6.328364     -6.568971      3.069840
  H      -5.273883     -7.230939      4.333753
  H      -4.446890     -5.959219      1.673945
  H      -4.236768     -7.676137      2.127302
  H      -1.556171     -4.044465      0.958803
  H      -3.215987     -4.610777      0.767890
  H      -1.002140     -5.722589      2.569495
  H      -1.884631     -6.563194      1.256207
  C      -3.735161     -1.917143      1.003146
  C      -2.974029     -2.183734      2.309063
  C      -1.635148     -1.375777      2.387502
  C      -0.550632     -1.771748      1.423360
  C       0.487887     -2.625307      1.822362
  C       1.463689     -3.045358      0.916228
  C       1.444119     -2.619157     -0.416572
  C       2.506906     -3.059477     -1.398899
  C       3.416345     -1.932876     -1.847094
  C       3.577410     -1.633983     -3.205315
  C       4.421323     -0.598680     -3.617937
  C       5.118189      0.154362     -2.671922
  C       4.962993     -0.133601     -1.312120
  C       4.117798     -1.165480     -0.905188
  C       0.426277     -1.737941     -0.810674
  C      -0.549148     -1.320421      0.092124
  C      -7.303811     -5.170966      5.452792
  C      -6.407402     -4.408042      4.469979
  C      -7.188955     -3.980053      3.189435
  C      -8.222007     -2.922732      3.458338
  C      -9.576331     -3.239742      3.647115
  C     -10.513052     -2.254822      3.954592
  C     -10.131556     -0.911481      4.080908
  C     -11.151835      0.151350      4.428391
  C     -11.762864     -0.040007      5.801161
  C     -13.136270     -0.261310      5.957302
  C     -13.694097     -0.445186      7.225996
  C     -12.881122     -0.409054      8.359695
  C     -11.507354     -0.189469      8.215811
  C     -10.955255     -0.009677      6.948002
  C      -8.782934     -0.589576      3.887574
  C      -7.845112     -1.577722      3.581598
  C      -3.849774     -7.371395      7.506410
  C      -3.188959     -6.022972      7.178674
  C      -2.108696     -5.611012      8.231473
  C      -0.895886     -6.497090      8.319083
  C      -0.924544     -7.708798      9.030709
  C       0.185397     -8.549660      9.070080
  C       1.372420     -8.208339      8.405058
  C       2.574984     -9.123315      8.457843
  C       3.126727     -9.333686      9.853488
  C       3.389755    -10.621861     10.335309
  C       3.912661    -10.817128     11.616747
  C       4.178575     -9.720628     12.438481
  C       3.917273     -8.429580     11.969101
  C       3.394487     -8.239786     10.689829
  C       1.412975     -6.990024      7.718229
  C       0.299458     -6.148388      7.677443
  H      -4.707463     -2.431376      1.021732
  H      -3.180005     -2.270965      0.123642
  H      -3.915422     -0.839425      0.874889
  H      -3.590125     -1.750559      3.118840
  H      -1.892374     -0.313432      2.236283
  H      -1.256399     -1.476158      3.414679
  H       0.523183     -2.977138      2.855135
  H       2.258007     -3.717817      1.251003
  H       2.032707     -3.504348     -2.288034
  H       3.111812     -3.854187     -0.932856
  H       3.033453     -2.221765     -3.949065
  H       4.531876     -0.380035     -4.681852
  H       5.777146      0.964015     -2.990260
  H       5.502443      0.451829     -0.564981
  H       3.990023     -1.376928      0.159104
  H       0.406510     -1.367026     -1.838710
  H      -1.326820     -0.628662     -0.239630
  H      -6.741106     -5.420316      6.364455
  H      -8.183137     -4.574150      5.735981
  H      -7.665835     -6.111388      5.009924
  H      -6.113393     -3.462573      4.955734
  H      -6.440227     -3.602135      2.476000
  H      -7.665184     -4.863571      2.735693
  H      -9.898133     -4.279614      3.549384
  H     -11.559804     -2.532019      4.103398
  H     -10.667559      1.139593      4.375812
  H     -11.958049      0.154252      3.677842
  H     -13.776544     -0.288868      5.072092
  H     -14.767393     -0.617417      7.326888
  H     -13.313577     -0.552017      9.351438
  H     -10.863913     -0.159456      9.097309
  H      -9.879562      0.150185      6.840663
  H      -8.465712      0.453246      3.970551
  H      -6.799051     -1.299602      3.422865
  H      -4.693277     -7.538695      6.821496
  H      -3.149178     -8.211332      7.399984
  H      -4.229165     -7.384948      8.539742
  H      -3.983112     -5.261778      7.293259
  H      -1.789939     -4.587252      7.981729
  H      -2.605882     -5.568999      9.215804
  H      -1.832577     -7.994098      9.566680
  H       0.137383     -9.482882      9.637087
  H       3.366683     -8.705038      7.814256
  H       2.315137    -10.105797      8.031570
  H       3.178994    -11.483650      9.696840
  H       4.107652    -11.830016     11.974532
  H       4.584566     -9.869640     13.440513
  H       4.120035     -7.565638     12.605118
  H       3.180398     -7.229660     10.333128
  H       2.331923     -6.695062      7.204893
  H       0.356930     -5.206917      7.126530
  N      -3.840735     -2.778034      5.767477
  H      -4.524532     -3.053295      6.479470
  H      -4.255553     -1.983544      5.270283
  H      -3.026345     -2.410753      6.270422
  N      -1.339694     -3.944255      4.830087
  N      -0.333525     -3.539352      5.180253
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166180787815
  N      -2.844005     -3.588866      2.600124
  C      -2.392901     -4.454623      1.515284
  C      -1.954149     -5.803973      2.076525
  N      -2.914926     -6.268349      3.110774
  C      -4.235651     -6.634726      2.516958
  C      -5.325995     -6.428971      3.558581
  N      -5.163685     -5.099909      4.137026
  Mo     -3.257739     -4.499204      4.382276
  N      -2.747494     -5.898638      5.801176
  C      -1.819113     -6.878365      5.263109
  C      -2.383090     -7.397903      3.939083
  H      -1.660454     -7.738175      5.936415
  H      -0.816774     -6.439807      5.092859
  H      -3.228023     -8.063987      4.161282
  H      -1.639801     -7.969107      3.356139
  H      -6.304659     -6.566030      3.064397
  H      -5.253257     -7.219747      4.336193
  H      -4.422245     -5.959980      1.672269
  H      -4.205478     -7.672466      2.138377
  H      -1.541509     -4.034732      0.952503
  H      -3.198586     -4.609893      0.765092
  H      -0.981643     -5.699545      2.576778
  H      -1.856479     -6.551453      1.265301
  C      -3.728787     -1.918040      0.979694
  C      -2.969644     -2.171323      2.289531
  C      -1.635739     -1.355567      2.365122
  C      -0.545211     -1.758398      1.410507
  C       0.494251     -2.603480      1.824780
  C       1.475821     -3.030835      0.928298
  C       1.461056     -2.620643     -0.409500
  C       2.528946     -3.071100     -1.381839
  C       3.416900     -1.942777     -1.866650
  C       3.565855     -1.678457     -3.233342
  C       4.389822     -0.640553     -3.678640
  C       5.078465      0.149740     -2.757366
  C       4.935237     -0.103606     -1.389330
  C       4.109945     -1.138185     -0.949866
  C       0.442340     -1.747449     -0.818964
  C      -0.538770     -1.322642      0.074155
  C      -7.289470     -5.175439      5.444687
  C      -6.395632     -4.404151      4.466315
  C      -7.176886     -3.973181      3.186649
  C      -8.217735     -2.924721      3.459477
  C      -9.570093     -3.251612      3.645890
  C     -10.513442     -2.274462      3.957690
  C     -10.140842     -0.929377      4.092039
  C     -11.168040      0.124595      4.445920
  C     -11.772674     -0.075650      5.820386
  C     -13.144118     -0.305181      5.981180
  C     -13.695785     -0.497133      7.251357
  C     -12.878558     -0.460902      8.381940
  C     -11.506609     -0.233126      8.233458
  C     -10.960598     -0.045339      6.964144
  C      -8.794283     -0.597553      3.901201
  C      -7.849973     -1.577872      3.589899
  C      -3.831976     -7.334071      7.516695
  C      -3.174170     -5.985409      7.183553
  C      -2.096108     -5.566408      8.235821
  C      -0.881462     -6.449746      8.328287
  C      -0.909226     -7.659408      9.043200
  C       0.201717     -8.498801      9.086137
  C       1.389155     -8.157724      8.422159
  C       2.590664     -9.074963      8.469893
  C       3.100656     -9.351319      9.868640
  C       3.285471    -10.663990     10.319872
  C       3.764002    -10.920282     11.607764
  C       4.062971     -9.861692     12.466991
  C       3.880605     -8.546524     12.028172
  C       3.402156     -8.295825     10.741924
  C       1.429658     -6.940221      7.733610
  C       0.314822     -6.100557      7.688447
  H      -4.699242     -2.435654      1.000125
  H      -3.169895     -2.277468      0.104805
  H      -3.912490     -0.842161      0.841665
  H      -3.590656     -1.736964      3.094985
  H      -1.897440     -0.296340      2.200873
  H      -1.260584     -1.442850      3.394886
  H       0.525924     -2.942308      2.861929
  H       2.271513     -3.695583      1.274958
  H       2.060768     -3.551913     -2.255444
  H       3.149027     -3.840385     -0.893612
  H       3.028267     -2.295516     -3.957752
  H       4.491202     -0.449163     -4.748700
  H       5.721796      0.961476     -3.101315
  H       5.468463      0.511072     -0.661464
  H       3.991136     -1.322960      0.120428
  H       0.426908     -1.388254     -1.851244
  H      -1.317491     -0.637690     -0.269132
  H      -6.727578     -5.424916      6.356804
  H      -8.172145     -4.583691      5.728086
  H      -7.646151     -6.116114      4.998207
  H      -6.105567     -3.460381      4.957439
  H      -6.428406     -3.584724      2.478687
  H      -7.644435     -4.857350      2.725163
  H      -9.885436     -4.292873      3.542032
  H     -11.558518     -2.559282      4.103927
  H     -10.691313      1.116592      4.395017
  H     -11.976729      0.123649      3.698120
  H     -13.787714     -0.332952      5.098381
  H     -14.767692     -0.675770      7.355843
  H     -13.306299     -0.610181      9.374795
  H     -10.859701     -0.202998      9.112408
  H      -9.886196      0.120636      6.853288
  H      -8.483981      0.446899      3.989652
  H      -6.805732     -1.291962      3.432958
  H      -4.673319     -7.507978      6.830824
  H      -3.128698     -8.172537      7.416421
  H      -4.213615     -7.343349      8.549295
  H      -3.970669     -5.225899      7.293168
  H      -1.778966     -4.542923      7.983172
  H      -2.595102     -5.522075      9.219110
  H      -1.817446     -7.944704      9.578797
  H       0.153395     -9.431399      9.654077
  H       3.400895     -8.627935      7.870232
  H       2.343206    -10.035542      7.989084
  H       3.049065    -11.496251      9.651953
  H       3.899735    -11.951134     11.940811
  H       4.434465    -10.058827     13.474069
  H       4.110184     -7.711766     12.693274
  H       3.252063     -7.266705     10.407347
  H       2.348915     -6.644803      7.221126
  H       0.371714     -5.160812      7.134545
  N      -3.838773     -2.751137      5.751917
  H      -4.515301     -3.025556      6.471065
  H      -4.263271     -1.964969      5.249763
  H      -3.024110     -2.372392      6.246019
  N      -1.334129     -3.904873      4.830514
  N      -0.335344     -3.489006      5.188611
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166198331607
  N      -2.841194     -3.593885      2.594516
  C      -2.385226     -4.461892      1.513647
  C      -1.948907     -5.810064      2.079806
  N      -2.912324     -6.270464      3.113351
  C      -4.232636     -6.636642      2.518380
  C      -5.324031     -6.428505      3.558506
  N      -5.161586     -5.098761      4.135342
  Mo     -3.255542     -4.498087      4.379814
  N      -2.745508     -5.892738      5.803016
  C      -1.818393     -6.875148      5.267641
  C      -2.383279     -7.398339      3.945531
  H      -1.660116     -7.732765      5.943783
  H      -0.815943     -6.437765      5.094984
  H      -3.229698     -8.061715      4.170239
  H      -1.641339     -7.973382      3.364640
  H      -6.302304     -6.566092      3.063682
  H      -5.252572     -7.218219      4.337408
  H      -4.417544     -5.962840      1.672573
  H      -4.203017     -7.674971      2.141402
  H      -1.531366     -4.043083      0.953731
  H      -3.187406     -4.619218      0.760124
  H      -0.977446     -5.705085      2.581991
  H      -1.850132     -6.560121      1.271112
  C      -3.726285     -1.931216      0.965834
  C      -2.970072     -2.177897      2.278626
  C      -1.638845     -1.357658      2.354926
  C      -0.543965     -1.759939      1.405177
  C       0.497269     -2.599705      1.825759
  C       1.484186     -3.025333      0.934435
  C       1.473020     -2.618899     -0.404597
  C       2.547102     -3.067062     -1.371222
  C       3.424148     -1.934032     -1.864595
  C       3.571146     -1.678766     -3.233209
  C       4.384618     -0.635851     -3.686080
  C       5.064497      0.168621     -2.770598
  C       4.923159     -0.075649     -1.400708
  C       4.108380     -1.115297     -0.953707
  C       0.452082     -1.751453     -0.820590
  C      -0.534312     -1.328283      0.067537
  C      -7.286177     -5.175002      5.444809
  C      -6.393510     -4.403397      4.465503
  C      -7.176142     -3.972633      3.186581
  C      -8.217707     -2.925330      3.461118
  C      -9.569875     -3.253164      3.647140
  C     -10.513649     -2.276964      3.960640
  C     -10.141756     -0.931889      4.097064
  C     -11.169567      0.120889      4.452557
  C     -11.774491     -0.081614      5.826543
  C     -13.146216     -0.309996      5.986559
  C     -13.698389     -0.503778      7.256260
  C     -12.881390     -0.470612      8.387077
  C     -11.509132     -0.244070      8.239339
  C     -10.962633     -0.054418      6.970544
  C      -8.795392     -0.599114      3.906647
  C      -7.850633     -1.578497      3.593722
  C      -3.831930     -7.319427      7.524221
  C      -3.170349     -5.973797      7.186208
  C      -2.089314     -5.555446      8.235995
  C      -0.877710     -6.442652      8.329981
  C      -0.908093     -7.648843      9.050535
  C       0.199430     -8.492819      9.093446
  C       1.385508     -8.160434      8.422731
  C       2.582062     -9.084983      8.467063
  C       3.091480     -9.361829      9.865790
  C       3.227535    -10.673886     10.335661
  C       3.702881    -10.929495     11.624950
  C       4.048500     -9.870637     12.466025
  C       3.914863     -8.555896     12.008426
  C       3.438428     -8.305898     10.721559
  C       1.429001     -6.945902      7.729012
  C       0.318113     -6.101095      7.685064
  H      -4.694697     -2.452703      0.984800
  H      -3.163340     -2.290781      0.093609
  H      -3.913862     -0.856451      0.824471
  H      -3.594373     -1.742298      3.080864
  H      -1.903824     -0.299959      2.186056
  H      -1.266345     -1.439687      3.386124
  H       0.526603     -2.935168      2.864048
  H       2.281516     -3.685425      1.286198
  H       2.085497     -3.560602     -2.241284
  H       3.174144     -3.825595     -0.875115
  H       3.040296     -2.306829     -3.953115
  H       4.484622     -0.451665     -4.757529
  H       5.699620      0.984266     -3.120504
  H       5.449632      0.550078     -0.677354
  H       3.990789     -1.293090      0.117907
  H       0.439360     -1.395020     -1.853864
  H      -1.314347     -0.647351     -0.280733
  H      -6.722853     -5.424873      6.355933
  H      -8.168428     -4.583387      5.729748
  H      -7.643524     -6.115489      4.998480
  H      -6.103601     -3.459428      4.956308
  H      -6.428545     -3.582658      2.478453
  H      -7.642806     -4.856993      2.724644
  H      -9.884762     -4.294428      3.541881
  H     -11.558570     -2.562523      4.106559
  H     -10.693570      1.113313      4.403075
  H     -11.978156      0.120381      3.704629
  H     -13.789648     -0.335396      5.103571
  H     -14.770509     -0.681478      7.360165
  H     -13.309540     -0.621356      9.379534
  H     -10.862419     -0.216405      9.118513
  H      -9.888037      0.110599      6.860146
  H      -8.485412      0.445286      3.996841
  H      -6.806596     -1.291639      3.437218
  H      -4.674609     -7.492643      6.839799
  H      -3.131056     -8.160068      7.425208
  H      -4.212291     -7.324773      8.557312
  H      -3.963897     -5.211161      7.295082
  H      -1.768952     -4.533740      7.980138
  H      -2.587374     -5.506550      9.219542
  H      -1.815752     -7.927904      9.590390
  H       0.149264     -9.422507      9.665960
  H       3.392959     -8.643945      7.864176
  H       2.326358    -10.044675      7.989051
  H       2.956052    -11.505998      9.681098
  H       3.800639    -11.959751     11.972827
  H       4.417988    -10.067037     13.473988
  H       4.180669     -7.721025     12.659728
  H       3.325126     -7.276659     10.372831
  H       2.347685     -6.656882      7.211853
  H       0.377333     -5.163614      7.127547
  N      -3.836259     -2.745019      5.743464
  H      -4.512618     -3.015988      6.464057
  H      -4.260410     -1.960567      5.238375
  H      -3.020801     -2.365140      6.235449
  N      -1.333428     -3.899894      4.829997
  N      -0.337776     -3.479327      5.191367
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166211360925
  N      -2.836099     -3.598274      2.587967
  C      -2.377470     -4.464612      1.507130
  C      -1.946203     -5.814899      2.072423
  N      -2.912127     -6.272997      3.104550
  C      -4.233551     -6.634254      2.508729
  C      -5.324038     -6.425799      3.549871
  N      -5.159009     -5.097579      4.129535
  Mo     -3.251489     -4.501362      4.373413
  N      -2.743654     -5.897903      5.794341
  C      -1.819361     -6.882209      5.257656
  C      -2.387015     -7.403187      3.935966
  H      -1.662229     -7.739961      5.933767
  H      -0.816651     -6.446213      5.082622
  H      -3.235748     -8.063442      4.161327
  H      -1.647868     -7.981047      3.354307
  H      -6.303168     -6.561530      3.056239
  H      -5.253569     -7.217172      4.327368
  H      -4.416491     -5.957315      1.664975
  H      -4.206817     -7.671581      2.128885
  H      -1.520505     -4.045883      0.951859
  H      -3.176748     -4.619042      0.749905
  H      -0.975064     -5.713226      2.575965
  H      -1.848604     -6.564974      1.263656
  C      -3.715443     -1.933321      0.958778
  C      -2.963186     -2.182066      2.273397
  C      -1.631560     -1.362441      2.353958
  C      -0.533834     -1.762632      1.406918
  C       0.506878     -2.602440      1.828788
  C       1.497792     -3.024030      0.940109
  C       1.490913     -2.614156     -0.398002
  C       2.569192     -3.058228     -1.361938
  C       3.430234     -1.918973     -1.868500
  C       3.569709     -1.674190     -3.239805
  C       4.367661     -0.624523     -3.704557
  C       5.039261      0.197355     -2.798473
  C       4.905438     -0.036435     -1.425994
  C       4.106170     -1.082908     -0.967143
  C       0.469958     -1.747502     -0.815511
  C      -0.520220     -1.328068      0.070263
  C      -7.282212     -5.173527      5.441011
  C      -6.389658     -4.401168      4.461949
  C      -7.173334     -3.966707      3.184913
  C      -8.215754     -2.921537      3.464485
  C      -9.567967     -3.250662      3.647411
  C     -10.512168     -2.276400      3.965785
  C     -10.140830     -0.931949      4.109768
  C     -11.169451      0.118304      4.469937
  C     -11.775542     -0.090622      5.842396
  C     -13.148502     -0.313352      6.000112
  C     -13.702469     -0.512159      7.268296
  C     -12.886026     -0.489894      8.399776
  C     -11.512540     -0.269255      8.254229
  C     -10.964303     -0.074502      6.987019
  C      -8.794414     -0.597882      3.922337
  C      -7.849140     -1.575366      3.605075
  C      -3.828810     -7.320356      7.519471
  C      -3.164811     -5.976665      7.178520
  C      -2.079725     -5.560790      8.225463
  C      -0.872873     -6.453750      8.322184
  C      -0.907224     -7.653939      9.052436
  C       0.196243     -8.503079      9.099332
  C       1.381315     -8.182862      8.420972
  C       2.573769     -9.114042      8.470316
  C       3.079115     -9.370339      9.874374
  C       3.113597    -10.665357     10.405363
  C       3.576761    -10.897059     11.703913
  C       4.013924     -9.830720     12.490895
  C       3.982482     -8.532356     11.971445
  C       3.516119     -8.305963     10.677099
  C       1.428601     -6.974632      7.716500
  C       0.322594     -6.123778      7.670461
  H      -4.682918     -2.456717      0.973179
  H      -3.149035     -2.289346      0.087344
  H      -3.904572     -0.858477      0.820113
  H      -3.588740     -1.745996      3.074352
  H      -1.896452     -0.304590      2.185494
  H      -1.262102     -1.444943      3.386219
  H       0.533491     -2.940280      2.866422
  H       2.294950     -3.683701      1.293113
  H       2.112797     -3.566794     -2.226214
  H       3.206703     -3.803782     -0.859485
  H       3.045072     -2.315669     -3.952405
  H       4.461954     -0.448684     -4.777924
  H       5.662269      1.018278     -3.157702
  H       5.425688      0.602781     -0.709969
  H       3.994091     -1.252714      0.106362
  H       0.460464     -1.388282     -1.847818
  H      -1.299705     -0.647117     -0.279210
  H      -6.716687     -5.427899      6.349532
  H      -8.162276     -4.580892      5.730387
  H      -7.643033     -6.111694      4.992549
  H      -6.098469     -3.458176      4.953956
  H      -6.426510     -3.572681      2.478070
  H      -7.638748     -4.849813      2.719441
  H      -9.882559     -4.291458      3.536696
  H     -11.557123     -2.562992      4.109432
  H     -10.694515      1.111475      4.424948
  H     -11.977705      0.120312      3.721593
  H     -13.791529     -0.330255      5.116635
  H     -14.775500     -0.685326      7.370449
  H     -13.315541     -0.644660      9.391023
  H     -10.866339     -0.250320      9.134015
  H      -9.888868      0.085948      6.878067
  H      -8.484313      0.445935      4.018762
  H      -6.805135     -1.287012      3.451267
  H      -4.673472     -7.491781      6.836974
  H      -3.129612     -8.162256      7.419077
  H      -4.206736     -7.324288      8.553411
  H      -3.955190     -5.211216      7.290016
  H      -1.754748     -4.541427      7.965824
  H      -2.576831     -5.505980      9.209196
  H      -1.814678     -7.923680      9.597485
  H       0.144228     -9.426362      9.681968
  H       3.383991     -8.686216      7.857977
  H       2.308993    -10.079280      8.009199
  H       2.772930    -11.502934      9.791468
  H       3.594813    -11.914124     12.100443
  H       4.375391    -10.008013     13.505303
  H       4.320469     -7.691906     12.580788
  H       3.479613     -7.288070     10.281244
  H       2.347341     -6.694727      7.194392
  H       0.385581     -5.189904      7.107232
  N      -3.826980     -2.747103      5.737160
  H      -4.506126     -3.014184      6.456584
  H      -4.246054     -1.960247      5.231579
  H      -3.009823     -2.372103      6.230212
  N      -1.330329     -3.905489      4.828527
  N      -0.338593     -3.482242      5.197751
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166214938517
  N      -2.834188     -3.601631      2.583859
  C      -2.369912     -4.471507      1.508392
  C      -1.937921     -5.818550      2.080872
  N      -2.905612     -6.273538      3.112598
  C      -4.225286     -6.638713      2.515483
  C      -5.318186     -6.428537      3.553733
  N      -5.155868     -5.098496      4.129999
  Mo     -3.249802     -4.497268      4.373080
  N      -2.739689     -5.885637      5.800744
  C      -1.814031     -6.871586      5.269229
  C      -2.380615     -7.399369      3.949816
  H      -1.656091     -7.725862      5.949463
  H      -0.811797     -6.435163      5.092600
  H      -3.229217     -8.058942      4.177692
  H      -1.640655     -7.979730      3.371611
  H      -6.296138     -6.566285      3.058242
  H      -5.249009     -7.217902      4.333362
  H      -4.407398     -5.964723      1.669198
  H      -4.196271     -7.677222      2.139032
  H      -1.511723     -4.053407      0.954486
  H      -3.165930     -4.630754      0.748710
  H      -0.968240     -5.712959      2.586386
  H      -1.837065     -6.572087      1.275732
  C      -3.718298     -1.949576      0.944232
  C      -2.967305     -2.187733      2.261505
  C      -1.639457     -1.361626      2.340157
  C      -0.538142     -1.761515      1.397049
  C       0.506055     -2.593719      1.825202
  C       1.500435     -3.015406      0.940405
  C       1.493606     -2.613135     -0.399982
  C       2.575298     -3.057732     -1.359883
  C       3.431750     -1.917390     -1.871746
  C       3.570260     -1.678495     -3.244193
  C       4.363908     -0.627772     -3.713890
  C       5.032161      0.201076     -2.811685
  C       4.899287     -0.026812     -1.438122
  C       4.104279     -1.074364     -0.974344
  C       0.469139     -1.753718     -0.823857
  C      -0.524446     -1.334168      0.058033
  C      -7.278030     -5.177712      5.443211
  C      -6.387954     -4.404717      4.462382
  C      -7.173964     -3.973510      3.185666
  C      -8.215880     -2.927779      3.465166
  C      -9.567742     -3.256471      3.651337
  C     -10.511182     -2.281595      3.970237
  C     -10.139389     -0.936968      4.111317
  C     -11.167001      0.114124      4.472079
  C     -11.771227     -0.093541      5.845527
  C     -13.143613     -0.318539      6.005188
  C     -13.695746     -0.516400      7.274311
  C     -12.878019     -0.490863      8.404819
  C     -11.505135     -0.267887      8.257335
  C     -10.958724     -0.074096      6.989176
  C      -8.793342     -0.603330      3.920459
  C      -7.848849     -1.581408      3.602861
  C      -3.828116     -7.302933      7.527781
  C      -3.163259     -5.960240      7.184469
  C      -2.079828     -5.541427      8.231953
  C      -0.871136     -6.431844      8.329067
  C      -0.904626     -7.634924      9.054738
  C       0.200073     -8.482465      9.099913
  C       1.386021     -8.157225      8.425249
  C       2.578968     -9.087929      8.470360
  C       3.070769     -9.373386      9.873612
  C       3.126566    -10.682232     10.367451
  C       3.579054    -10.941879     11.664456
  C       3.983770     -9.889968     12.487465
  C       3.930752     -8.578043     12.005395
  C       3.475708     -8.323920     10.712061
  C       1.432811     -6.945656      7.726742
  C       0.325084     -6.096891      7.681427
  H      -4.683161     -2.477750      0.959478
  H      -3.148543     -2.307218      0.075671
  H      -3.912552     -0.876417      0.799662
  H      -3.596345     -1.750119      3.058866
  H      -1.908734     -0.305809      2.165889
  H      -1.271466     -1.437330      3.373476
  H       0.532439     -2.925981      2.864635
  H       2.300107     -3.669382      1.298285
  H       2.122440     -3.573301     -2.221862
  H       3.215499     -3.797474     -0.852311
  H       3.048326     -2.325513     -3.953763
  H       4.457526     -0.456634     -4.788077
  H       5.651832      1.022831     -3.174767
  H       5.416942      0.617867     -0.725119
  H       3.992962     -1.239609      0.099952
  H       0.459437     -1.400329     -1.858161
  H      -1.306491     -0.658783     -0.296454
  H      -6.711356     -5.429515      6.351716
  H      -8.159141     -4.586538      5.732377
  H      -7.637155     -6.117236      4.996230
  H      -6.098552     -3.460474      4.952973
  H      -6.428637     -3.581125      2.476337
  H      -7.640490     -4.857669      2.723273
  H      -9.882599     -4.297432      3.542984
  H     -11.555833     -2.567880      4.116654
  H     -10.691499      1.106952      4.425751
  H     -11.976290      0.116159      3.724846
  H     -13.787668     -0.337914      5.122511
  H     -14.768343     -0.691337      7.377982
  H     -13.306071     -0.644843      9.396821
  H     -10.857966     -0.246323      9.136350
  H      -9.883720      0.088281      6.878788
  H      -8.482970      0.440614      4.014630
  H      -6.805091     -1.293490      3.446530
  H      -4.672360     -7.475274      6.845007
  H      -3.129289     -8.145349      7.429409
  H      -4.206738     -7.304701      8.561474
  H      -3.953766     -5.194417      7.292512
  H      -1.756939     -4.521497      7.971978
  H      -2.577420     -5.487215      9.215485
  H      -1.812586     -7.908464      9.597000
  H       0.148621     -9.408211      9.678626
  H       3.395360     -8.646930      7.875744
  H       2.321167    -10.043805      7.985930
  H       2.810470    -11.508498      9.725656
  H       3.613412    -11.969389     12.031870
  H       4.336953    -10.089091     13.500740
  H       4.243866     -7.748800     12.642767
  H       3.423061     -7.296116     10.344901
  H       2.352266     -6.661840      7.208008
  H       0.387383     -5.160693      7.121977
  N      -3.829325     -2.737115      5.727579
  H      -4.504031     -3.003427      6.451449
  H      -4.254964     -1.955788      5.218899
  H      -3.012324     -2.354457      6.214996
  N      -1.329752     -3.896160      4.826297
  N      -0.339068     -3.468885      5.193636
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166214230366
  N      -2.841225     -3.604763      2.593720
  C      -2.382269     -4.471188      1.513201
  C      -1.950703     -5.821140      2.079155
  N      -2.915633     -6.278473      3.112267
  C      -4.237398     -6.640051      2.517715
  C      -5.326928     -6.432073      3.559894
  N      -5.162538     -5.103387      4.138680
  Mo     -3.254817     -4.505568      4.380375
  N      -2.744943     -5.901187      5.800378
  C      -1.820802     -6.886330      5.264643
  C      -2.389464     -7.408066      3.943701
  H      -1.663441     -7.743165      5.941663
  H      -0.818300     -6.450309      5.088682
  H      -3.237753     -8.068749      4.169512
  H      -1.650298     -7.985852      3.361891
  H      -6.306566     -6.568496      3.067448
  H      -5.255684     -7.223282      4.337431
  H      -4.420959     -5.962494      1.674575
  H      -4.210516     -7.677117      2.137126
  H      -1.525106     -4.052182      0.958477
  H      -3.181118     -4.625556      0.755481
  H      -0.979026     -5.718923      2.581517
  H      -1.853739     -6.571944      1.270994
  C      -3.721391     -1.939582      0.965547
  C      -2.967639     -2.188488      2.279228
  C      -1.635181     -1.369519      2.358654
  C      -0.539425     -1.766695      1.407984
  C       0.503151     -2.606541      1.825094
  C       1.491632     -3.026034      0.932617
  C       1.480652     -2.613515     -0.404616
  C       2.555768     -3.055439     -1.373025
  C       3.424444     -1.917065     -1.868673
  C       3.564935     -1.660308     -3.237721
  C       4.370144     -0.612125     -3.693102
  C       5.048280      0.196238     -2.779723
  C       4.913538     -0.049546     -1.409459
  C       4.106944     -1.094484     -0.959923
  C       0.458237     -1.746160     -0.817181
  C      -0.529626     -1.329027      0.072221
  C      -7.285764     -5.174231      5.450529
  C      -6.393403     -4.406221      4.467779
  C      -7.178120     -3.977837      3.189301
  C      -8.217065     -2.927838      3.464109
  C      -9.569982     -3.252165      3.650159
  C     -10.511200     -2.273470      3.963958
  C     -10.135982     -0.929229      4.099459
  C     -11.161271      0.126313      4.453965
  C     -11.770074     -0.075104      5.826277
  C     -13.143467     -0.296396      5.982712
  C     -13.699741     -0.488571      7.250890
  C     -12.885195     -0.460973      8.383688
  C     -11.511399     -0.241649      8.239427
  C     -10.960875     -0.053522      6.972192
  C      -8.788819     -0.600006      3.908744
  C      -7.846517     -1.581916      3.596589
  C      -3.830865     -7.325381      7.523940
  C      -3.168257     -5.980746      7.184029
  C      -2.085193     -5.562878      8.232289
  C      -0.874748     -6.451189      8.326414
  C      -0.905183     -7.655922      9.049695
  C       0.201667     -8.500659      9.093259
  C       1.386957     -8.170725      8.419373
  C       2.583563     -9.096258      8.466247
  C       3.088781     -9.364212      9.868649
  C       3.199567    -10.670612     10.359343
  C       3.668384    -10.914530     11.653675
  C       4.034271     -9.848901     12.477223
  C       3.926058     -8.539266     11.998330
  C       3.455441     -8.300955     10.707508
  C       1.430264     -6.958170      7.722673
  C       0.320266     -6.112215      7.678874
  H      -4.688269     -2.464081      0.980435
  H      -3.155624     -2.294055      0.093106
  H      -3.911936     -0.864795      0.828114
  H      -3.591771     -1.751303      3.080600
  H      -1.900280     -0.311164      2.193325
  H      -1.263702     -1.454602      3.389913
  H       0.532604     -2.946981      2.861822
  H       2.289622     -3.686696      1.281860
  H       2.095401     -3.551771     -2.242219
  H       3.188330     -3.810426     -0.878509
  H       3.035361     -2.291302     -3.956012
  H       4.465116     -0.426892     -4.764832
  H       5.677020      1.016002     -3.131542
  H       5.438825      0.579066     -0.687743
  H       3.994470     -1.273524      0.112035
  H       0.445217     -1.385099     -1.848793
  H      -1.310041     -0.647403     -0.273770
  H      -6.719686     -5.425309      6.359608
  H      -8.165384     -4.580084      5.738162
  H      -7.647291     -6.113924      5.005742
  H      -6.102592     -3.460705      4.955231
  H      -6.431945     -3.591309      2.477665
  H      -7.648209     -4.862377      2.731249
  H      -9.887305     -4.292793      3.545902
  H     -11.556738     -2.556378      4.110582
  H     -10.682383      1.117425      4.405855
  H     -11.968388      0.128711      3.704365
  H     -13.785030     -0.317325      5.098259
  H     -14.773033     -0.660679      7.352047
  H     -13.316431     -0.610508      9.374992
  H     -10.866796     -0.218492      9.120286
  H      -9.885204      0.106100      6.864285
  H      -8.475803      0.443511      3.998836
  H      -6.801790     -1.297500      3.440266
  H      -4.675070     -7.497157      6.840966
  H      -3.130772     -8.166452      7.423340
  H      -4.209222     -7.330321      8.557694
  H      -3.959896     -5.216419      7.294638
  H      -1.764558     -4.541664      7.974592
  H      -2.582223     -5.512165      9.216301
  H      -1.812543     -7.932716      9.591310
  H       0.152900     -9.427429      9.670550
  H       3.393850     -8.657995      7.861219
  H       2.327374    -10.058606      7.993862
  H       2.913192    -11.507658      9.717488
  H       3.744730    -11.940540     12.018909
  H       4.400082    -10.035600     13.488384
  H       4.209108     -7.699484     12.636014
  H       3.360196     -7.275509     10.342616
  H       2.348955     -6.671330      7.204234
  H       0.380074     -5.174815      7.121224
  N      -3.831086     -2.749630      5.740401
  H      -4.507544     -3.018623      6.461694
  H      -4.254759     -1.964881      5.235300
  H      -3.014567     -2.370678      6.231380
  N      -1.331235     -3.914759      4.828866
  N      -0.335123     -3.495342      5.190645
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166218210338
  N      -2.837254     -3.601182      2.590809
  C      -2.377952     -4.467976      1.510682
  C      -1.945413     -5.817356      2.077237
  N      -2.910137     -6.274967      3.110501
  C      -4.231615     -6.637718      2.515968
  C      -5.321476     -6.429855      3.557826
  N      -5.157848     -5.100911      4.136225
  Mo     -3.250605     -4.501783      4.377659
  N      -2.740144     -5.896543      5.798666
  C      -1.815214     -6.881068      5.263323
  C      -2.383320     -7.403857      3.942528
  H      -1.657192     -7.737569      5.940665
  H      -0.813004     -6.444397      5.087258
  H      -3.231204     -8.064932      4.168678
  H      -1.643770     -7.981423      3.361017
  H      -6.300891     -6.566977      3.065130
  H      -5.249891     -7.220713      4.335701
  H      -4.415582     -5.960928      1.672305
  H      -4.204083     -7.675046      2.136130
  H      -1.521211     -4.048781      0.955432
  H      -3.176932     -4.623336      0.753328
  H      -0.973886     -5.714270      2.579722
  H      -1.847844     -6.568396      1.269363
  C      -3.717688     -1.937611      0.961069
  C      -2.964511     -2.185184      2.275354
  C      -1.632757     -1.365299      2.354772
  C      -0.535989     -1.763576      1.405764
  C       0.506583     -2.602214      1.825300
  C       1.496433     -3.022228      0.934590
  C       1.486669     -2.611710     -0.403253
  C       2.563117     -3.054605     -1.369779
  C       3.423348     -1.914802     -1.876502
  C       3.559107     -1.667729     -3.247793
  C       4.356302     -0.617732     -3.713042
  C       5.030965      0.202198     -2.807448
  C       4.900892     -0.033880     -1.435012
  C       4.102321     -1.080685     -0.975652
  C       0.464074     -1.745766     -0.818339
  C      -0.525044     -1.327986      0.069345
  C      -7.281249     -5.174851      5.447635
  C      -6.389090     -4.404778      4.466358
  C      -7.173505     -3.974537      3.188323
  C      -8.214457     -2.927013      3.464834
  C      -9.566943     -3.253958      3.649488
  C     -10.509895     -2.277516      3.965029
  C     -10.136939     -0.932996      4.104008
  C     -11.164107      0.119904      4.460791
  C     -11.771766     -0.084899      5.833145
  C     -13.145019     -0.306533      5.990159
  C     -13.700290     -0.501629      7.258332
  C     -12.884869     -0.476674      8.390542
  C     -11.511170     -0.257073      8.245705
  C     -10.961641     -0.066027      6.978475
  C      -8.790227     -0.601134      3.914720
  C      -7.846208     -1.580787      3.600587
  C      -3.824655     -7.319599      7.524039
  C      -3.162732     -5.975016      7.182549
  C      -2.079444     -5.555874      8.230115
  C      -0.869862     -6.445129      8.326635
  C      -0.901197     -7.646979      9.054567
  C       0.204863     -8.492605      9.101185
  C       1.390088     -8.166674      8.425404
  C       2.585468     -9.094076      8.473830
  C       3.079715     -9.371186      9.877959
  C       3.150184    -10.677914     10.375148
  C       3.605805    -10.929106     11.672818
  C       3.998581     -9.870611     12.493094
  C       3.930984     -8.560597     12.007565
  C       3.473151     -8.314979     10.713603
  C       1.434356     -6.956902      7.723803
  C       0.325295     -6.109895      7.677315
  H      -4.684409     -2.462395      0.975923
  H      -3.151298     -2.292750      0.089286
  H      -3.908471     -0.863021      0.822536
  H      -3.589415     -1.748062      3.076176
  H      -1.898316     -0.307369      2.187593
  H      -1.262092     -1.448581      3.386492
  H       0.535275     -2.940806      2.862650
  H       2.294804     -3.681381      1.285808
  H       2.104797     -3.561649     -2.233919
  H       3.201396     -3.801177     -0.869852
  H       3.032144     -2.307744     -3.959995
  H       4.447683     -0.440143     -4.786375
  H       5.653421      1.023400     -3.166999
  H       5.423552      0.603789     -0.719362
  H       3.993313     -1.252264      0.097889
  H       0.452211     -1.385992     -1.850414
  H      -1.305571     -0.647396     -0.278457
  H      -6.715290     -5.427052      6.356477
  H      -8.161217     -4.581564      5.735969
  H      -7.642235     -6.114035      5.001371
  H      -6.098737     -3.460047      4.955576
  H      -6.427271     -3.584701      2.478558
  H      -7.641276     -4.858816      2.727421
  H      -9.882638     -4.294818      3.542608
  H     -11.555066     -2.562451      4.110365
  H     -10.687235      1.112062      4.414041
  H     -11.971638      0.121882      3.711653
  H     -13.787259     -0.325474      5.106151
  H     -14.773502     -0.673984      7.359933
  H     -13.315344     -0.628520      9.381826
  H     -10.865848     -0.236022      9.126090
  H      -9.886039      0.093703      6.870083
  H      -8.478906      0.442665      4.007372
  H      -6.801899     -1.294246      3.445373
  H      -4.668641     -7.492878      6.841178
  H      -3.124007     -8.160373      7.424703
  H      -4.203159     -7.323409      8.557753
  H      -3.954627     -5.210885      7.292645
  H      -1.757818     -4.535460      7.970504
  H      -2.576841     -5.502747      9.213804
  H      -1.808537     -7.920618      9.597830
  H       0.155366     -9.417003      9.682202
  H       3.400132     -8.653004      7.876842
  H       2.330503    -10.052856      7.993672
  H       2.843151    -11.509378      9.735642
  H       3.651363    -11.955194     12.042972
  H       4.354023    -10.063040     13.506876
  H       4.235104     -7.726367     12.642791
  H       3.409220     -7.288905     10.343448
  H       2.353126     -6.672944      7.203918
  H       0.385929     -5.174680      7.116090
  N      -3.827775     -2.745182      5.736818
  H      -4.503317     -3.013825      6.459085
  H      -4.252404     -1.961352      5.231115
  H      -3.010970     -2.365133      6.226519
  N      -1.328327     -3.907673      4.828136
  N      -0.334162     -3.486151      5.192820
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5655511-FgBt/orca E -6568.166218977879
  N      -2.836291     -3.602751      2.589575
  C      -2.375600     -4.469670      1.510166
  C      -1.943372     -5.818833      2.077524
  N      -2.908536     -6.275958      3.110563
  C      -4.229920     -6.638594      2.515705
  C      -5.319991     -6.430824      3.557359
  N      -5.156728     -5.101827      4.135751
  Mo     -3.249489     -4.502305      4.376994
  N      -2.738862     -5.896432      5.798406
  C      -1.814034     -6.881349      5.263646
  C      -2.382132     -7.404674      3.943058
  H      -1.656048     -7.737440      5.941506
  H      -0.811825     -6.444781      5.087320
  H      -3.230184     -8.065477      4.169370
  H      -1.642656     -7.982657      3.361867
  H      -6.299310     -6.568192      3.064534
  H      -5.248398     -7.221651      4.335270
  H      -4.413675     -5.961634      1.672132
  H      -4.202353     -7.675870      2.135708
  H      -1.518301     -4.050377      0.955819
  H      -3.173633     -4.625377      0.751895
  H      -0.972042     -5.715585      2.580359
  H      -1.845491     -6.570244      1.270032
  C      -3.717133     -1.941042      0.958161
  C      -2.964671     -2.187074      2.273146
  C      -1.633753     -1.365913      2.352996
  C      -0.535953     -1.763516      1.404901
  C       0.507455     -2.600493      1.825648
  C       1.498670     -3.019458      0.935959
  C       1.489358     -2.609674     -0.402100
  C       2.567201     -3.051591     -1.367544
  C       3.422961     -1.910225     -1.878198
  C       3.556697     -1.666435     -3.250274
  C       4.349661     -0.614806     -3.719065
  C       5.022044      0.210083     -2.816284
  C       4.893968     -0.022700     -1.443094
  C       4.099622     -1.071160     -0.980207
  C       0.465758     -1.745521     -0.818467
  C      -0.524636     -1.328683      0.068233
  C      -7.280028     -5.176311      5.447232
  C      -6.388089     -4.405991      4.465935
  C      -7.172811     -3.975793      3.188073
  C      -8.213389     -2.927961      3.464871
  C      -9.565907     -3.254544      3.649934
  C     -10.508483     -2.277881      3.965909
  C     -10.135112     -0.933480      4.104909
  C     -11.161846      0.119673      4.462180
  C     -11.769383     -0.085241      5.834574
  C     -13.142852     -0.305321      5.991840
  C     -13.698020     -0.500388      7.260063
  C     -12.882272     -0.476974      8.392069
  C     -11.508347     -0.258953      8.246981
  C     -10.958928     -0.067927      6.979701
  C      -8.788375     -0.601965      3.915172
  C      -7.844726     -1.581847      3.600625
  C      -3.823941     -7.318316      7.524365
  C      -3.161687     -5.974071      7.182257
  C      -2.078438     -5.554644      8.229769
  C      -0.869234     -6.444306      8.327015
  C      -0.900948     -7.645295      9.056334
  C       0.204803     -8.491282      9.103879
  C       1.390020     -8.166652      8.427480
  C       2.585127     -9.094512      8.476507
  C       3.076638     -9.373574      9.881097
  C       3.135906    -10.679918     10.380695
  C       3.588086    -10.932452     11.679326
  C       3.988504     -9.875705     12.498121
  C       3.932233     -8.566027     12.010126
  C       3.477826     -8.319063     10.715246
  C       1.434622     -6.957799      7.724286
  C       0.325933     -6.110365      7.677022
  H      -4.683210     -2.467023      0.972555
  H      -3.149658     -2.295893      0.086967
  H      -3.909156     -0.866758      0.819003
  H      -3.590551     -1.749938      3.073203
  H      -1.900240     -0.308320      2.185187
  H      -1.263697     -1.448409      3.385004
  H       0.535865     -2.938474      2.863209
  H       2.297822     -3.677114      1.288209
  H       2.110586     -3.563246     -2.229891
  H       3.208385     -3.794146     -0.865362
  H       3.031495     -2.310329     -3.960275
  H       4.439519     -0.439837     -4.792955
  H       5.641198      1.032565     -3.178600
  H       5.414882      0.618839     -0.729632
  H       3.992114     -1.240208      0.093889
  H       0.454224     -1.386222     -1.850708
  H      -1.305817     -0.649346     -0.280552
  H      -6.713829     -5.428713      6.355866
  H      -8.159957     -4.583126      5.735905
  H      -7.641091     -6.115392      5.000806
  H      -6.097913     -3.461234      4.955202
  H      -6.426783     -3.586292      2.477908
  H      -7.641076     -4.860000      2.727532
  H      -9.881907     -4.295315      3.543085
  H     -11.553677     -2.562553      4.111597
  H     -10.684607      1.111670      4.415640
  H     -11.969480      0.122214      3.713153
  H     -13.785345     -0.323076      5.107991
  H     -14.771409     -0.671523      7.361861
  H     -13.312665     -0.628806      9.383391
  H     -10.862775     -0.239132      9.127211
  H      -9.883164      0.090545      6.871076
  H      -8.476728      0.441733      4.007855
  H      -6.800388     -1.295566      3.445128
  H      -4.667829     -7.491834      6.841449
  H      -3.123400     -8.159260      7.425646
  H      -4.202631     -7.321463      8.558014
  H      -3.953392     -5.209670      7.291812
  H      -1.756441     -4.534492      7.969587
  H      -2.576040     -5.500759      9.213306
  H      -1.808323     -7.917849      9.600099
  H       0.155068     -9.414918      9.686079
  H       3.400853     -8.652710      7.881547
  H       2.330557    -10.052471      7.994528
  H       2.822922    -11.510028      9.742315
  H       3.625039    -11.958223     12.051317
  H       4.341253    -10.069164     13.512648
  H       4.242483     -7.733198     12.644224
  H       3.422743     -7.293205     10.343066
  H       2.353422     -6.674859      7.203896
  H       0.386861     -5.175832      7.114687
  N      -3.827250     -2.744759      5.734592
  H      -4.502076     -3.013299      6.457568
  H      -4.252865     -1.961696      5.228523
  H      -3.010407     -2.363628      6.223397
  N      -1.327553     -3.907603      4.827448
  N      -0.333687     -3.485510      5.192328
