125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.633070371393
  N      -2.566413     -3.625404      2.603618
  C      -1.607397     -4.662167      2.300145
  C      -1.912328     -5.990912      3.036837
  N      -3.331201     -6.125350      3.386828
  C      -4.127177     -6.363334      2.177379
  C      -5.595506     -5.990211      2.386134
  N      -5.768879     -4.598967      2.814471
  Mo     -4.101153     -4.123837      4.032984
  N      -3.782024     -5.115336      5.820868
  C      -3.969259     -6.544007      5.769372
  C      -3.536920     -7.175740      4.400578
  H      -5.039720     -6.748928      5.915526
  H      -3.453099     -7.052526      6.587228
  H      -4.320235     -7.859198      4.067925
  H      -2.626810     -7.767604      4.522859
  H      -6.126648     -6.181569      1.442263
  H      -6.000004     -6.681951      3.142619
  H      -3.722631     -5.712221      1.408566
  H      -4.056690     -7.405462      1.840974
  H      -0.583723     -4.348021      2.596639
  H      -1.567938     -4.851081      1.221962
  H      -1.336258     -5.996376      3.961682
  H      -1.578199     -6.833605      2.418310
  C      -0.879371      2.644788      2.244562
  C      -2.284884      2.793934      1.669337
  C      -3.378589      2.544181      2.704141
  O      -3.394915      1.162970      3.212651
  C      -4.034367      0.252057      2.456676
  O      -4.609328      0.540513      1.417415
  N      -4.092999     -0.992039      3.033230
  C      -4.230244     -2.115296      2.125240
  C      -2.921561     -2.684645      1.534161
  C      -3.280056     -3.302080      0.136388
  C      -2.146193     -3.288007     -0.892901
  C      -1.779681     -1.847616     -1.262029
  C      -1.958780     -0.912028     -0.058677
  C      -1.782693     -1.654286      1.267198
  C      -8.721201     -2.043074     11.454767
  C      -8.868817     -2.491378     10.001245
  C      -7.558810     -3.075504      9.480132
  O      -7.783174     -3.631505      8.140543
  C      -6.861579     -3.638121      7.215070
  O      -5.705690     -3.201951      7.302048
  N      -7.362505     -4.149531      6.054418
  C      -6.618946     -4.763623      4.986509
  C      -7.033233     -4.394805      3.548158
  C      -8.245981     -5.246395      3.086761
  C      -8.855677     -4.703849      1.796069
  C      -9.574914     -3.377846      2.065416
  C      -8.982886     -2.688572      3.299028
  C      -7.467832     -2.898923      3.425313
  C      -2.568296      3.516302      7.050282
  C      -3.344222      2.259101      6.661062
  C      -2.419482      1.187387      6.085877
  O      -3.171018     -0.010597      5.760834
  C      -2.388546     -1.061211      5.219154
  O      -1.487294     -0.855001      4.373117
  N      -2.732730     -2.204159      5.772408
  C      -2.133944     -3.469362      5.454168
  C      -2.532523     -4.606730      6.431611
  C      -2.802785     -4.099818      7.880667
  C      -1.503587     -3.821936      8.635653
  C      -0.741133     -5.119784      8.936322
  C      -1.127074     -6.208751      7.935121
  C      -1.343488     -5.615148      6.538658
  H      -0.701111      3.396291      3.007343
  H      -0.143650      2.765714      1.456644
  H      -0.751572      1.654381      2.694944
  H      -2.436284      2.102604      0.836998
  H      -2.425984      3.810441      1.302139
  H      -4.368512      2.739273      2.283320
  H      -3.219696      3.134651      3.606892
  H      -3.291463     -1.250768      3.596582
  H      -4.982694     -1.862946      1.349181
  H      -4.524323     -3.018659      2.697988
  H      -3.675945     -4.312048      0.275165
  H      -4.104037     -2.713150     -0.277452
  H      -2.475042     -3.825899     -1.781307
  H      -1.272107     -3.803127     -0.494232
  H      -0.745784     -1.818156     -1.599881
  H      -2.412863     -1.496266     -2.074482
  H      -2.957269     -0.461065     -0.056601
  H      -1.235174     -0.098665     -0.103580
  H      -0.833197     -2.197420      1.263515
  H      -1.706452     -0.940759      2.100436
  H      -7.948864     -1.284870     11.546507
  H      -8.464987     -2.885978     12.087902
  H      -9.663201     -1.625848     11.793674
  H      -9.160160     -1.651435      9.368080
  H      -9.636093     -3.261406      9.926308
  H      -7.224860     -3.907348     10.107180
  H      -6.753848     -2.335216      9.408951
  H      -8.314065     -4.456514      6.181127
  H      -6.707588     -5.855756      5.104043
  H      -5.559727     -4.415084      5.017785
  H      -7.961441     -6.287640      2.955938
  H      -8.993472     -5.219346      3.881091
  H      -9.551527     -5.431118      1.384076
  H      -8.046248     -4.558110      1.075863
  H      -9.476554     -2.724912      1.199760
  H     -10.634984     -3.550016      2.239497
  H      -9.453881     -3.055296      4.212463
  H      -9.169009     -1.613518      3.255111
  H      -7.141021     -2.326125      4.299196
  H      -6.978024     -2.458204      2.540852
  H      -3.261276      4.255224      7.439102
  H      -2.056738      3.930314      6.187614
  H      -1.835734      3.282790      7.816238
  H      -3.850684      1.831850      7.530506
  H      -4.108809      2.479610      5.910483
  H      -1.649351      0.900942      6.813208
  H      -1.923609      1.525677      5.170587
  H      -3.774194     -2.409556      5.457375
  H      -1.031015     -3.350775      5.325692
  H      -2.513275     -3.908141      4.490873
  H      -3.416877     -3.191904      7.844010
  H      -3.395336     -4.853086      8.404716
  H      -0.908572     -3.141963      8.012490
  H      -1.732986     -3.289762      9.558147
  H      -0.974126     -5.460954      9.942783
  H       0.328474     -4.925153      8.884586
  H      -2.037691     -6.713424      8.258909
  H      -0.334871     -6.953926      7.876902
  H      -1.475647     -6.432290      5.831675
  H      -0.427604     -5.088637      6.250769
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.674760294958
  N      -2.594422     -3.607430      2.601300
  C      -1.604209     -4.621309      2.308297
  C      -1.876954     -5.945488      3.059077
  N      -3.300388     -6.112002      3.403623
  C      -4.082475     -6.385620      2.185358
  C      -5.555234     -6.058149      2.386341
  N      -5.757768     -4.667075      2.807097
  Mo     -4.113520     -4.122132      4.035512
  N      -3.785667     -5.107250      5.829718
  C      -3.956843     -6.539238      5.780312
  C      -3.499478     -7.165433      4.422306
  H      -5.026524     -6.762432      5.916355
  H      -3.439441     -7.039103      6.607791
  H      -4.268689     -7.863680      4.077823
  H      -2.575963     -7.740485      4.553241
  H      -6.077866     -6.272118      1.438325
  H      -5.943904     -6.763915      3.143167
  H      -3.688861     -5.730532      1.408523
  H      -3.974825     -7.432276      1.861993
  H      -0.587893     -4.279122      2.599043
  H      -1.561918     -4.823142      1.229355
  H      -1.307633     -5.928853      3.990063
  H      -1.518515     -6.792405      2.454250
  C      -1.218777      2.815704      2.157906
  C      -2.630998      2.896479      1.579841
  C      -3.714106      2.591215      2.608010
  O      -3.649580      1.217067      3.108192
  C      -4.231922      0.267103      2.352159
  O      -4.828888      0.504559      1.307417
  N      -4.212000     -0.969537      2.957693
  C      -4.295166     -2.126589      2.086425
  C      -2.965499     -2.681024      1.513084
  C      -3.294754     -3.329264      0.121556
  C      -2.146182     -3.300575     -0.892541
  C      -1.803844     -1.853297     -1.275242
  C      -2.021073     -0.904207     -0.084003
  C      -1.848075     -1.630310      1.252637
  C      -8.853979     -1.950963     11.357450
  C      -9.000936     -2.466460      9.924401
  C      -7.680212     -3.025535      9.413305
  O      -7.904139     -3.639435      8.106057
  C      -6.960479     -3.633661      7.179748
  O      -5.833042     -3.142122      7.282291
  N      -7.426788     -4.196993      6.022643
  C      -6.641214     -4.808456      4.976964
  C      -7.035378     -4.467542      3.525570
  C      -8.229561     -5.333993      3.052117
  C      -8.819201     -4.802126      1.745935
  C      -9.546570     -3.470157      1.992011
  C      -8.977381     -2.763686      3.230922
  C      -7.463604     -2.972883      3.380848
  C      -1.911156      3.484475      7.259123
  C      -2.816477      2.334285      6.817898
  C      -2.001296      1.164676      6.283677
  O      -2.883313      0.076926      5.913813
  C      -2.205307     -1.031892      5.384012
  O      -1.244309     -0.898753      4.605379
  N      -2.678231     -2.174759      5.892445
  C      -2.129345     -3.457688      5.506092
  C      -2.542563     -4.608510      6.457722
  C      -2.829046     -4.119058      7.905917
  C      -1.535476     -3.855182      8.679480
  C      -0.779202     -5.163289      8.970237
  C      -1.157282     -6.239365      7.946872
  C      -1.356465     -5.625189      6.556316
  H      -1.076166      3.575329      2.929092
  H      -0.482026      2.976826      1.369771
  H      -1.041201      1.828887      2.603569
  H      -2.744559      2.198474      0.743210
  H      -2.823620      3.908419      1.208179
  H      -4.713340      2.736966      2.183897
  H      -3.591585      3.185975      3.519644
  H      -3.397752     -1.150258      3.535644
  H      -5.047140     -1.924723      1.305095
  H      -4.567130     -3.025807      2.668340
  H      -3.668251     -4.348901      0.268890
  H      -4.130362     -2.766575     -0.312682
  H      -2.448602     -3.861429     -1.782078
  H      -1.263102     -3.793603     -0.475171
  H      -0.761186     -1.805393     -1.601359
  H      -2.432226     -1.526121     -2.108376
  H      -3.030303     -0.473898     -0.104962
  H      -1.314055     -0.069849     -0.128427
  H      -0.884395     -2.155496      1.266785
  H      -1.798438     -0.911411      2.081685
  H      -8.104044     -1.159215     11.409952
  H      -8.559232     -2.759741     12.027897
  H      -9.809459     -1.549214     11.696019
  H      -9.329035     -1.661513      9.258198
  H      -9.747654     -3.265714      9.889173
  H      -7.307889     -3.820121     10.071411
  H      -6.902520     -2.259432      9.301192
  H      -8.373195     -4.541680      6.135807
  H      -6.694152     -5.901168      5.108303
  H      -5.594281     -4.434722      5.029009
  H      -7.934381     -6.378709      2.935496
  H      -8.994748     -5.307731      3.836259
  H      -9.507152     -5.538476      1.322986
  H      -7.995907     -4.660950      1.035484
  H      -9.434418     -2.822745      1.117682
  H     -10.615432     -3.642650      2.145172
  H      -9.467171     -3.123151      4.142590
  H      -9.168177     -1.686364      3.174194
  H      -7.139989     -2.390723      4.253329
  H      -6.960223     -2.549071      2.497648
  H      -2.524988      4.310744      7.619958
  H      -1.302655      3.836706      6.424463
  H      -1.249485      3.160034      8.064043
  H      -3.423572      1.972679      7.656491
  H      -3.501256      2.655186      6.021530
  H      -1.303869      0.781664      7.043763
  H      -1.422898      1.447403      5.395590
  H      -3.726777     -2.285842      5.615202
  H      -1.031010     -3.363761      5.387685
  H      -2.503029     -3.887678      4.521326
  H      -3.442578     -3.212321      7.871390
  H      -3.431392     -4.881411      8.413402
  H      -0.925641     -3.169151      8.073587
  H      -1.770477     -3.330855      9.610326
  H      -1.024696     -5.519501      9.974352
  H       0.297661     -4.974720      8.936188
  H      -2.076860     -6.746342      8.255700
  H      -0.367385     -6.994133      7.888642
  H      -1.484508     -6.433130      5.832733
  H      -0.432154     -5.099311      6.283082
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.706268611195
  N      -2.631651     -3.617548      2.577652
  C      -1.626439     -4.615972      2.268517
  C      -1.869314     -5.935205      3.026028
  N      -3.292951     -6.120663      3.384866
  C      -4.078400     -6.417017      2.164334
  C      -5.548125     -6.122253      2.376536
  N      -5.756711     -4.732500      2.801858
  Mo     -4.120917     -4.141899      4.028123
  N      -3.767665     -5.126755      5.822279
  C      -3.931452     -6.562752      5.767828
  C      -3.473722     -7.179690      4.410900
  H      -4.999162     -6.800559      5.906688
  H      -3.405246     -7.061921      6.595045
  H      -4.236958     -7.887238      4.062863
  H      -2.536782     -7.741904      4.530940
  H      -6.074721     -6.347129      1.428741
  H      -5.921274     -6.844809      3.131154
  H      -3.696623     -5.759141      1.378434
  H      -3.943777     -7.466729      1.849124
  H      -0.609279     -4.261093      2.539580
  H      -1.601815     -4.823043      1.186667
  H      -1.294475     -5.911106      3.955368
  H      -1.505633     -6.786941      2.424841
  C      -1.223996      2.774257      2.221180
  C      -2.632433      2.879851      1.631117
  C      -3.727348      2.595057      2.648537
  O      -3.674150      1.224449      3.139518
  C      -4.268810      0.290572      2.367717
  O      -4.868352      0.534837      1.323028
  N      -4.235647     -0.953905      2.968945
  C      -4.333325     -2.111907      2.088465
  C      -3.009195     -2.674833      1.497525
  C      -3.342442     -3.312972      0.102643
  C      -2.192514     -3.273452     -0.910294
  C      -1.842951     -1.819199     -1.275419
  C      -2.058974     -0.879996     -0.071391
  C      -1.890105     -1.626997      1.256634
  C      -8.799905     -1.844652     11.312393
  C      -8.994004     -2.424468      9.908110
  C      -7.689876     -2.985222      9.368701
  O      -7.960377     -3.649567      8.103639
  C      -7.009493     -3.640179      7.155278
  O      -5.903708     -3.113451      7.257086
  N      -7.472262     -4.241473      6.011606
  C      -6.663529     -4.852754      4.976952
  C      -7.040189     -4.522765      3.518026
  C      -8.229593     -5.381763      3.032318
  C      -8.798236     -4.838287      1.719998
  C      -9.510632     -3.491167      1.960920
  C      -8.946866     -2.787834      3.208637
  C      -7.437552     -3.021085      3.369355
  C      -1.856299      3.516190      7.242140
  C      -2.758144      2.349552      6.834909
  C      -1.942956      1.192120      6.287146
  O      -2.837288      0.105098      5.954311
  C      -2.185873     -0.999684      5.428568
  O      -1.235122     -0.891796      4.654390
  N      -2.689838     -2.155629      5.950996
  C      -2.134334     -3.444878      5.536696
  C      -2.537664     -4.614435      6.473310
  C      -2.855182     -4.149280      7.919320
  C      -1.576984     -3.869366      8.716214
  C      -0.797867     -5.169667      9.000505
  C      -1.139657     -6.241692      7.955211
  C      -1.331933     -5.614450      6.569209
  H      -1.071208      3.534424      2.998955
  H      -0.469870      2.922750      1.438612
  H      -1.064494      1.784203      2.670282
  H      -2.751856      2.182157      0.790888
  H      -2.806497      3.897304      1.249891
  H      -4.723993      2.758984      2.219179
  H      -3.601052      3.191215      3.561487
  H      -3.414173     -1.108191      3.556039
  H      -5.093301     -1.906400      1.326021
  H      -4.612851     -3.014766      2.652847
  H      -3.716244     -4.336142      0.239592
  H      -4.181978     -2.747601     -0.328550
  H      -2.492574     -3.828102     -1.810537
  H      -1.307272     -3.776884     -0.499290
  H      -0.794958     -1.770911     -1.602784
  H      -2.467317     -1.480752     -2.114086
  H      -3.068137     -0.444369     -0.093709
  H      -1.349274     -0.041802     -0.108804
  H      -0.925642     -2.158409      1.263783
  H      -1.838488     -0.924570      2.099702
  H      -8.057461     -1.036373     11.303919
  H      -8.462899     -2.621438     12.010517
  H      -9.749532     -1.438293     11.679798
  H      -9.361803     -1.649862      9.220560
  H      -9.736888     -3.234311      9.934119
  H      -7.276028     -3.747326     10.045650
  H      -6.929602     -2.210962      9.195531
  H      -8.413724     -4.613573      6.123378
  H      -6.688152     -5.945092      5.116141
  H      -5.627015     -4.467598      5.050161
  H      -7.939603     -6.433217      2.919149
  H      -9.008297     -5.353633      3.810317
  H      -9.491649     -5.568205      1.281199
  H      -7.963290     -4.707452      1.015831
  H      -9.379672     -2.842536      1.083733
  H     -10.590050     -3.648514      2.095240
  H      -9.456231     -3.141848      4.117083
  H      -9.128232     -1.705157      3.151430
  H      -7.098372     -2.443836      4.242994
  H      -6.921032     -2.616416      2.487273
  H      -2.467345      4.345562      7.617613
  H      -1.272707      3.874165      6.384149
  H      -1.160213      3.208975      8.033132
  H      -3.338579      1.988027      7.696513
  H      -3.473830      2.659502      6.058981
  H      -1.219259      0.822125      7.033427
  H      -1.389871      1.482094      5.381464
  H      -3.726158     -2.236684      5.753359
  H      -1.045360     -3.337129      5.426282
  H      -2.479261     -3.877461      4.536966
  H      -3.489560     -3.258372      7.884822
  H      -3.450071     -4.935310      8.408176
  H      -0.964852     -3.164229      8.130929
  H      -1.831667     -3.357651      9.654296
  H      -1.050301     -5.545969     10.001600
  H       0.281892     -4.964017      8.988597
  H      -2.057304     -6.770814      8.247982
  H      -0.336470     -6.990101      7.901991
  H      -1.433942     -6.416446      5.830539
  H      -0.409611     -5.070695      6.312378
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.729762615763
  N      -2.666736     -3.638182      2.548771
  C      -1.653232     -4.624628      2.222758
  C      -1.870416     -5.936842      2.990871
  N      -3.291567     -6.134436      3.363329
  C      -4.081204     -6.451623      2.144279
  C      -5.548470     -6.180074      2.371738
  N      -5.754290     -4.792806      2.800097
  Mo     -4.121497     -4.165890      4.015559
  N      -3.743676     -5.143445      5.811022
  C      -3.905307     -6.581568      5.754206
  C      -3.451487     -7.194392      4.398887
  H      -4.970925     -6.828765      5.897704
  H      -3.372311     -7.079817      6.579699
  H      -4.207996     -7.910853      4.051545
  H      -2.502895     -7.741991      4.506719
  H      -6.083356     -6.412225      1.428456
  H      -5.909749     -6.913357      3.125014
  H      -3.709994     -5.794873      1.350255
  H      -3.923620     -7.502401      1.839021
  H      -0.633751     -4.260325      2.470419
  H      -1.649937     -4.839288      1.140581
  H      -1.290970     -5.905755      3.918834
  H      -1.505325     -6.794624      2.396714
  C      -1.223618      2.737696      2.271622
  C      -2.630264      2.873968      1.682930
  C      -3.729904      2.596044      2.695793
  O      -3.685336      1.222198      3.168621
  C      -4.294851      0.304761      2.383175
  O      -4.902982      0.561399      1.348580
  N      -4.244108     -0.947212      2.972334
  C      -4.359032     -2.099219      2.084468
  C      -3.043790     -2.676594      1.479478
  C      -3.387365     -3.303047      0.084597
  C      -2.239308     -3.261086     -0.930294
  C      -1.874321     -1.805223     -1.280521
  C      -2.078878     -0.873963     -0.066517
  C      -1.916116     -1.639082      1.252412
  C      -8.709311     -1.703000     11.247238
  C      -8.952605     -2.350211      9.880697
  C      -7.667416     -2.920385      9.310882
  O      -7.982637     -3.638064      8.089850
  C      -7.035936     -3.635878      7.115812
  O      -5.944724     -3.083534      7.197778
  N      -7.508859     -4.275272      6.000439
  C      -6.684042     -4.890856      4.977926
  C      -7.042224     -4.568719      3.513556
  C      -8.228026     -5.419226      3.016231
  C      -8.779106     -4.866609      1.700167
  C      -9.477942     -3.509553      1.938119
  C      -8.920412     -2.810309      3.192595
  C      -7.416248     -3.061555      3.361968
  C      -1.897484      3.542650      7.277048
  C      -2.769327      2.350750      6.877724
  C      -1.928009      1.214897      6.329362
  O      -2.808221      0.113042      6.007387
  C      -2.163737     -0.981457      5.484314
  O      -1.199347     -0.894881      4.736112
  N      -2.701355     -2.145256      5.999377
  C      -2.136343     -3.431498      5.562751
  C      -2.528120     -4.618746      6.483910
  C      -2.872183     -4.185452      7.930614
  C      -1.609069     -3.894090      8.747175
  C      -0.807269     -5.186081      9.015162
  C      -1.116118     -6.247075      7.946124
  C      -1.306250     -5.601674      6.568822
  H      -1.056019      3.485349      3.061644
  H      -0.461794      2.883954      1.493383
  H      -1.077876      1.739609      2.708754
  H      -2.760492      2.187667      0.833421
  H      -2.787089      3.897871      1.305868
  H      -4.724975      2.781071      2.269433
  H      -3.595504      3.187207      3.612134
  H      -3.418524     -1.077496      3.560403
  H      -5.125913     -1.883319      1.334947
  H      -4.655922     -3.006131      2.631924
  H      -3.767147     -4.326025      0.214967
  H      -4.227462     -2.731529     -0.341068
  H      -2.541765     -3.806662     -1.837387
  H      -1.356110     -3.778301     -0.528607
  H      -0.825146     -1.764412     -1.611548
  H      -2.493351     -1.453265     -2.120004
  H      -3.083805     -0.426875     -0.087889
  H      -1.362509     -0.039280     -0.100528
  H      -0.956153     -2.181188      1.249586
  H      -1.854759     -0.951406      2.106812
  H      -7.977539     -0.885749     11.172149
  H      -8.330262     -2.441070     11.968942
  H      -9.646295     -1.288105     11.642423
  H      -9.359731     -1.610193      9.174892
  H      -9.689458     -3.163109      9.973161
  H      -7.213680     -3.645472     10.005488
  H      -6.925624     -2.143526      9.077860
  H      -8.441051     -4.667170      6.122355
  H      -6.686274     -5.982044      5.126321
  H      -5.654716     -4.498638      5.073516
  H      -7.942123     -6.474011      2.907164
  H      -9.017587     -5.390901      3.786323
  H      -9.475727     -5.587843      1.247747
  H      -7.936017     -4.743737      1.002365
  H      -9.332206     -2.860830      1.061029
  H     -10.563038     -3.654446      2.055432
  H      -9.445194     -3.160692      4.095520
  H      -9.096513     -1.725529      3.135786
  H      -7.063040     -2.488891      4.234283
  H      -6.891879     -2.673209      2.479213
  H      -2.522976      4.362640      7.654710
  H      -1.325621      3.915946      6.414748
  H      -1.185111      3.259993      8.065697
  H      -3.337627      1.980027      7.744944
  H      -3.500402      2.643322      6.108311
  H      -1.191616      0.864946      7.073850
  H      -1.385012      1.520551      5.421765
  H      -3.726761     -2.191145      5.869285
  H      -1.051768     -3.303885      5.461829
  H      -2.447888     -3.863625      4.548006
  H      -3.529282     -3.311015      7.903269
  H      -3.453793     -4.996290      8.398161
  H      -0.999132     -3.167833      8.184718
  H      -1.879479     -3.402557      9.693469
  H      -1.061404     -5.586477     10.008585
  H       0.271014     -4.963239      9.022147
  H      -2.027924     -6.798246      8.222717
  H      -0.301911     -6.985989      7.892870
  H      -1.387405     -6.391166      5.811942
  H      -0.388601     -5.040694      6.327719
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.748253019537
  N      -2.698068     -3.664367      2.519162
  C      -1.681076     -4.639795      2.170580
  C      -1.873016     -5.945748      2.948947
  N      -3.290095     -6.152113      3.337667
  C      -4.088289     -6.486060      2.124501
  C      -5.552788     -6.230478      2.373805
  N      -5.749618     -4.846093      2.807066
  Mo     -4.113305     -4.194313      4.002546
  N      -3.709629     -5.164698      5.795400
  C      -3.871746     -6.603409      5.737056
  C      -3.426680     -7.212854      4.381211
  H      -4.935444     -6.856445      5.887986
  H      -3.331034     -7.102172      6.558380
  H      -4.177377     -7.937851      4.037829
  H      -2.467883     -7.746192      4.474621
  H      -6.101412     -6.466025      1.438295
  H      -5.901644     -6.971398      3.127240
  H      -3.730014     -5.831057      1.322160
  H      -3.913533     -7.536800      1.826981
  H      -0.658108     -4.268330      2.390896
  H      -1.703573     -4.861074      1.089077
  H      -1.286467     -5.909041      3.873305
  H      -1.509061     -6.808264      2.359568
  C      -1.202298      2.700480      2.320935
  C      -2.605987      2.864528      1.733717
  C      -3.710555      2.593931      2.743169
  O      -3.677689      1.217672      3.203985
  C      -4.304133      0.314566      2.409787
  O      -4.919160      0.586127      1.386053
  N      -4.237979     -0.945189      2.982947
  C      -4.373758     -2.085603      2.086688
  C      -3.071187     -2.679618      1.466468
  C      -3.430575     -3.289174      0.070988
  C      -2.288118     -3.245340     -0.949771
  C      -1.906046     -1.788927     -1.282069
  C      -2.091924     -0.869192     -0.055521
  C      -1.932501     -1.654564      1.251477
  C      -8.639626     -1.555070     11.173253
  C      -8.915346     -2.268504      9.847368
  C      -7.641021     -2.842071      9.257924
  O      -7.983825     -3.613910      8.079425
  C      -7.048610     -3.625645      7.079629
  O      -5.968554     -3.050601      7.129676
  N      -7.534497     -4.305945      5.998745
  C      -6.697858     -4.926074      4.986260
  C      -7.039355     -4.605533      3.518742
  C      -8.226742     -5.443542      3.010669
  C      -8.764027     -4.879747      1.694049
  C      -9.446224     -3.513721      1.933404
  C      -8.889849     -2.822423      3.193225
  C      -7.391134     -3.092843      3.366842
  C      -2.002156      3.569764      7.292559
  C      -2.832117      2.342985      6.911675
  C      -1.955718      1.234567      6.364079
  O      -2.805079      0.103626      6.060638
  C      -2.148722     -0.977022      5.542509
  O      -1.168322     -0.897268      4.817426
  N      -2.705540     -2.149859      6.037930
  C      -2.129115     -3.425179      5.584844
  C      -2.509034     -4.630244      6.488524
  C      -2.875801     -4.228877      7.936204
  C      -1.626710     -3.929333      8.770134
  C      -0.804809     -5.213313      9.020671
  C      -1.084805     -6.261603      7.930133
  C      -1.274141     -5.597742      6.562303
  H      -1.021757      3.435959      3.120846
  H      -0.434409      2.844008      1.547109
  H      -1.069543      1.695742      2.747364
  H      -2.745989      2.188667      0.876558
  H      -2.745972      3.893096      1.360414
  H      -4.703183      2.797858      2.318970
  H      -3.569421      3.182174      3.660915
  H      -3.411640     -1.059420      3.572702
  H      -5.144772     -1.852122      1.347445
  H      -4.694917     -2.996881      2.616322
  H      -3.818612     -4.310668      0.194937
  H      -4.270289     -2.708413     -0.344524
  H      -2.597252     -3.777563     -1.863392
  H      -1.407772     -3.778347     -0.561382
  H      -0.858082     -1.757081     -1.620475
  H      -2.522400     -1.419427     -2.116954
  H      -3.091371     -0.408447     -0.070085
  H      -1.367104     -0.040964     -0.086527
  H      -0.978843     -2.208427      1.233936
  H      -1.857601     -0.982676      2.117494
  H      -7.925870     -0.728514     11.037504
  H      -8.220119     -2.250382     11.916248
  H      -9.567920     -1.136618     11.586870
  H      -9.360460     -1.567201      9.123916
  H      -9.638356     -3.085762     10.000415
  H      -7.149578     -3.525969      9.969877
  H      -6.922543     -2.060986      8.972704
  H      -8.456707     -4.714239      6.137846
  H      -6.685032     -6.016376      5.140683
  H      -5.672143     -4.531096      5.103779
  H      -7.947361     -6.500963      2.903273
  H      -9.024021     -5.414747      3.774294
  H      -9.466201     -5.589260      1.230176
  H      -7.915547     -4.764849      1.000524
  H      -9.288270     -2.864314      1.057870
  H     -10.535110     -3.644998      2.038625
  H      -9.426758     -3.169615      4.091032
  H      -9.058829     -1.735943      3.138515
  H      -7.021982     -2.525908      4.236588
  H      -6.862477     -2.718821      2.481693
  H      -2.649173      4.373506      7.670855
  H      -1.451416      3.958863      6.422192
  H      -1.269188      3.323519      8.075789
  H      -3.379549      1.961873      7.788379
  H      -3.583490      2.604751      6.150479
  H      -1.201307      0.916519      7.104685
  H      -1.430566      1.554949      5.450774
  H      -3.729971     -2.171825      5.965847
  H      -1.047380     -3.275599      5.495062
  H      -2.407775     -3.851428      4.556019
  H      -3.554162     -3.370171      7.916998
  H      -3.443349     -5.062128      8.382965
  H      -1.020534     -3.183760      8.229000
  H      -1.910265     -3.458822      9.723964
  H      -1.058773     -5.636621     10.005493
  H       0.270616     -4.974696      9.043717
  H      -1.989875     -6.832849      8.191198
  H      -0.260665     -6.990322      7.875654
  H      -1.338924     -6.373047      5.788101
  H      -0.361409     -5.021829      6.336002
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.763824656711
  N      -2.723513     -3.695587      2.488936
  C      -1.707372     -4.662512      2.115848
  C      -1.876474     -5.962596      2.904299
  N      -3.289193     -6.173543      3.309600
  C      -4.099561     -6.519876      2.105360
  C      -5.560663     -6.271892      2.379833
  N      -5.743374     -4.889654      2.818641
  Mo     -4.098285     -4.225196      3.986888
  N      -3.672370     -5.187873      5.774656
  C      -3.838709     -6.626139      5.716949
  C      -3.404114     -7.234377      4.359991
  H      -4.901449     -6.880510      5.875558
  H      -3.291988     -7.126684      6.533743
  H      -4.150128     -7.967168      4.022716
  H      -2.437293     -7.755394      4.440264
  H      -6.126258     -6.507362      1.454077
  H      -5.898348     -7.017121      3.134999
  H      -3.755136     -5.867547      1.294415
  H      -3.914950     -7.570470      1.813506
  H      -0.680544     -4.286348      2.307480
  H      -1.756966     -4.890032      1.035983
  H      -1.281749     -5.920945      3.823952
  H      -1.515269     -6.829017      2.318187
  C      -1.165063      2.666770      2.363761
  C      -2.567604      2.856456      1.783833
  C      -3.672987      2.589882      2.793881
  O      -3.650768      1.210782      3.242855
  C      -4.295102      0.321372      2.442472
  O      -4.920163      0.610931      1.431871
  N      -4.216046     -0.946429      2.995710
  C      -4.375529     -2.072562      2.090718
  C      -3.088258     -2.685935      1.455902
  C      -3.466710     -3.276376      0.059455
  C      -2.331849     -3.232913     -0.969421
  C      -1.930775     -1.777454     -1.283753
  C      -2.092942     -0.870625     -0.044055
  C      -1.935995     -1.676165      1.250230
  C      -8.562092     -1.405254     11.101296
  C      -8.862582     -2.176408      9.814808
  C      -7.597027     -2.754625      9.211121
  O      -7.960871     -3.573972      8.072398
  C      -7.044304     -3.608077      7.047882
  O      -5.969204     -3.021255      7.059418
  N      -7.547839     -4.326980      6.003911
  C      -6.706161     -4.953594      4.998069
  C      -7.032610     -4.630626      3.528932
  C      -8.225265     -5.454473      3.012419
  C      -8.752514     -4.879887      1.697065
  C      -9.417411     -3.505955      1.939910
  C      -8.858138     -2.823972      3.203363
  C      -7.364480     -3.113061      3.377333
  C      -2.175275      3.590896      7.299427
  C      -2.952410      2.324717      6.938815
  C      -2.032402      1.249350      6.397527
  O      -2.836885      0.081635      6.112676
  C      -2.150832     -0.979535      5.602604
  O      -1.149091     -0.886988      4.907318
  N      -2.710742     -2.165289      6.065226
  C      -2.117097     -3.424024      5.603318
  C      -2.487131     -4.646779      6.487433
  C      -2.873296     -4.275514      7.936477
  C      -1.636526     -3.971596      8.785838
  C      -0.797801     -5.248628      9.018790
  C      -1.053161     -6.283252      7.908728
  C      -1.241919     -5.600785      6.550692
  H      -0.970883      3.388822      3.173045
  H      -0.395512      2.810112      1.591320
  H      -1.042310      1.655316      2.777306
  H      -2.719232      2.192364      0.919057
  H      -2.694011      3.889623      1.417914
  H      -4.664334      2.810782      2.375137
  H      -3.522881      3.173434      3.713492
  H      -3.391432     -1.052640      3.588006
  H      -5.145919     -1.815532      1.358309
  H      -4.727730     -2.985985      2.602782
  H      -3.865015     -4.295152      0.178235
  H      -4.304650     -2.684085     -0.343731
  H      -2.650800     -3.749762     -1.888673
  H      -1.455437     -3.782711     -0.595577
  H      -0.885475     -1.756308     -1.631839
  H      -2.546331     -1.388234     -2.110490
  H      -3.085524     -0.394370     -0.048115
  H      -1.357611     -0.051478     -0.072635
  H      -0.990310     -2.242984      1.215820
  H      -1.845142     -1.019931      2.126756
  H      -7.866016     -0.573387     10.913128
  H      -8.108547     -2.060922     11.860636
  H      -9.482814     -0.982993     11.528128
  H      -9.339914     -1.511589      9.077092
  H      -9.571090     -2.995084     10.020910
  H      -7.074103     -3.400700      9.936429
  H      -6.899954     -1.972340      8.880542
  H      -8.460978     -4.745474      6.166026
  H      -6.687289     -6.043404      5.156191
  H      -5.681538     -4.561350      5.136010
  H      -7.953708     -6.514259      2.905610
  H      -9.027174     -5.423931      3.771716
  H      -9.461610     -5.577100      1.224902
  H      -7.901012     -4.772834      1.005586
  H      -9.250075     -2.855923      1.066183
  H     -10.508733     -3.623826      2.038058
  H      -9.403757     -3.167875      4.097403
  H      -9.018746     -1.736004      3.151128
  H      -6.978618     -2.551269      4.243048
  H      -6.834985     -2.751749      2.488151
  H      -2.850837      4.372798      7.673924
  H      -1.647004      3.995258      6.421637
  H      -1.425148      3.388620      8.079355
  H      -3.478150      1.932620      7.824112
  H      -3.721178      2.546094      6.182091
  H      -1.261251      0.971607      7.136542
  H      -1.525938      1.583004      5.478452
  H      -3.735133     -2.177545      6.041226
  H      -1.037270     -3.251920      5.529761
  H      -2.362308     -3.839374      4.561265
  H      -3.569601     -3.430491      7.925550
  H      -3.428483     -5.127432      8.363852
  H      -1.034599     -3.209016      8.264162
  H      -1.930967     -3.521885      9.746513
  H      -1.050812     -5.693134      9.994721
  H       0.274237     -4.996147      9.055436
  H      -1.951540     -6.872196      8.154658
  H      -0.220047     -7.001724      7.852033
  H      -1.294143     -6.361132      5.760103
  H      -0.333936     -5.011856      6.338732
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.777470002015
  N      -2.742015     -3.728774      2.458539
  C      -1.730882     -4.690114      2.059117
  C      -1.879524     -5.985310      2.856321
  N      -3.287552     -6.197589      3.279340
  C      -4.114368     -6.551499      2.087097
  C      -5.570768     -6.304095      2.390133
  N      -5.735782     -4.923231      2.835703
  Mo     -4.076671     -4.257314      3.969587
  N      -3.631080     -5.213364      5.749493
  C      -3.804441     -6.650629      5.694033
  C      -3.382092     -7.258582      4.334995
  H      -4.866908     -6.902874      5.860841
  H      -3.252579     -7.154295      6.505631
  H      -4.124612     -7.998484      4.005705
  H      -2.408990     -7.769277      4.402964
  H      -6.155984     -6.536155      1.475798
  H      -5.897784     -7.051300      3.148363
  H      -3.785094     -5.902070      1.267433
  H      -3.927404     -7.602185      1.798177
  H      -0.700005     -4.311933      2.221509
  H      -1.808229     -4.922658      0.981523
  H      -1.275292     -5.939694      3.769955
  H      -1.522750     -6.854486      2.271131
  C      -1.105867      2.629362      2.411951
  C      -2.507917      2.847265      1.842936
  C      -3.612303      2.582785      2.855095
  O      -3.603278      1.199775      3.289478
  C      -4.267521      0.326284      2.483724
  O      -4.903352      0.637709      1.487217
  N      -4.179425     -0.950296      3.012111
  C      -4.365644     -2.060082      2.097604
  C      -3.095869     -2.693066      1.447987
  C      -3.496499     -3.261287      0.049696
  C      -2.371675     -3.217399     -0.989802
  C      -1.952321     -1.763196     -1.285173
  C      -2.087195     -0.872214     -0.030816
  C      -1.929788     -1.698955      1.249307
  C      -8.494304     -1.250667     11.027137
  C      -8.810958     -2.077278      9.780509
  C      -7.550187     -2.657138      9.168091
  O      -7.926352     -3.522840      8.069188
  C      -7.031352     -3.582619      7.024977
  O      -5.961711     -2.984827      6.995771
  N      -7.549647     -4.340916      6.018328
  C      -6.707243     -4.974402      5.015787
  C      -7.022108     -4.646139      3.546482
  C      -8.222965     -5.455689      3.025448
  C      -8.745860     -4.870951      1.713583
  C      -9.394426     -3.490658      1.962940
  C      -8.827487     -2.818959      3.228122
  C      -7.337704     -3.124738      3.396683
  C      -2.407000      3.605474      7.278997
  C      -3.120139      2.295001      6.947735
  C      -2.150283      1.258212      6.418495
  O      -2.897821      0.047997      6.158913
  C      -2.169010     -0.988561      5.661231
  O      -1.146862     -0.867163      4.997925
  N      -2.716541     -2.189854      6.083627
  C      -2.099194     -3.428199      5.618107
  C      -2.460422     -4.669072      6.480382
  C      -2.861008     -4.326670      7.931826
  C      -1.633435     -4.021646      8.793156
  C      -0.779996     -5.292595      9.007080
  C      -1.016209     -6.312736      7.879277
  C      -1.206699     -5.611348      6.531678
  H      -0.896574      3.335084      3.231708
  H      -0.337078      2.774330      1.639176
  H      -0.993736      1.610130      2.809049
  H      -2.673382      2.197958      0.969344
  H      -2.620804      3.886206      1.489395
  H      -4.602498      2.821966      2.443944
  H      -3.450937      3.157591      3.778556
  H      -3.357287     -1.057862      3.606121
  H      -5.131014     -1.774085      1.369852
  H      -4.753456     -2.972382      2.592962
  H      -3.905408     -4.276851      0.163204
  H      -4.332379     -2.655971     -0.338118
  H      -2.703316     -3.716607     -1.914171
  H      -1.499105     -3.784103     -0.632749
  H      -0.911090     -1.752036     -1.645561
  H      -2.569874     -1.352506     -2.099877
  H      -3.072492     -0.380734     -0.019767
  H      -1.340934     -0.063052     -0.057019
  H      -0.992644     -2.278073      1.195291
  H      -1.821838     -1.058677      2.135792
  H      -7.818520     -0.414312     10.790670
  H      -8.009235     -1.865888     11.800735
  H      -9.410492     -0.827231     11.462179
  H      -9.318664     -1.450987      9.029372
  H      -9.501047     -2.897781     10.035824
  H      -6.998070     -3.264606      9.905130
  H      -6.875875     -1.874116      8.794994
  H      -8.453843     -4.766418      6.206526
  H      -6.690487     -6.064294      5.174746
  H      -5.681644     -4.589538      5.171088
  H      -7.959747     -6.517498      2.917535
  H      -9.025514     -5.422671      3.784047
  H      -9.463008     -5.556601      1.236987
  H      -7.894430     -4.770434      1.020877
  H      -9.222056     -2.839383      1.091069
  H     -10.487021     -3.596725      2.060108
  H      -9.377078     -3.160470      4.120596
  H      -8.979494     -1.729646      3.179486
  H      -6.934394     -2.567487      4.257101
  H      -6.811799     -2.773333      2.501740
  H      -3.117029      4.360171      7.645143
  H      -1.905799      4.021401      6.390756
  H      -1.641042      3.458141      8.055849
  H      -3.620196      1.894448      7.844070
  H      -3.905244      2.463481      6.193994
  H      -1.361858      1.031702      7.156155
  H      -1.666550      1.600918      5.490741
  H      -3.740193     -2.206435      6.101623
  H      -1.021108     -3.233795      5.565776
  H      -2.311886     -3.827228      4.563954
  H      -3.572043     -3.493370      7.930418
  H      -3.405286     -5.194040      8.341840
  H      -1.036910     -3.243610      8.288627
  H      -1.935798     -3.592668      9.760693
  H      -1.029987     -5.756913      9.974461
  H       0.288578     -5.027723      9.053409
  H      -1.907808     -6.917251      8.111893
  H      -0.174849     -7.020981      7.817827
  H      -1.250755     -6.356531      5.725854
  H      -0.303466     -5.011044      6.332052
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.789594396572
  N      -2.753829     -3.763762      2.428912
  C      -1.751049     -4.722654      2.003664
  C      -1.883123     -6.013772      2.808200
  N      -3.286773     -6.224824      3.248459
  C      -4.132824     -6.582241      2.070110
  C      -5.583360     -6.329715      2.402617
  N      -5.728165     -4.949286      2.855349
  Mo     -4.052193     -4.290946      3.950121
  N      -3.591473     -5.240665      5.721292
  C      -3.773889     -6.676861      5.669773
  C      -3.363375     -7.285516      4.308571
  H      -4.836696     -6.924307      5.843863
  H      -3.218518     -7.184363      6.476553
  H      -4.102893     -8.032201      3.988119
  H      -2.385355     -7.787531      4.366438
  H      -6.188972     -6.555609      1.500394
  H      -5.900969     -7.076900      3.164850
  H      -3.818823     -5.935897      1.241948
  H      -3.949987     -7.633537      1.782182
  H      -0.716235     -4.345078      2.138120
  H      -1.854997     -4.958864      0.928643
  H      -1.269660     -5.964513      3.715623
  H      -1.531456     -6.884981      2.222678
  C      -1.043056      2.599347      2.468747
  C      -2.445402      2.842859      1.912439
  C      -3.547643      2.573249      2.925977
  O      -3.548352      1.185193      3.341738
  C      -4.229467      0.328145      2.529668
  O      -4.877708      0.662882      1.548685
  N      -4.133558     -0.957432      3.029292
  C      -4.346175     -2.050275      2.104509
  C      -3.093511     -2.701857      1.442464
  C      -3.514393     -3.245924      0.040795
  C      -2.398538     -3.199596     -1.007919
  C      -1.961517     -1.746543     -1.282380
  C      -2.070132     -0.874262     -0.012513
  C      -1.913061     -1.723621      1.252198
  C      -8.413417     -1.102712     10.960821
  C      -8.747647     -1.977055      9.752533
  C      -7.493219     -2.560179      9.129834
  O      -7.881797     -3.465657      8.068731
  C      -7.011081     -3.552965      7.008553
  O      -5.944152     -2.951154      6.939810
  N      -7.543375     -4.347708      6.038292
  C      -6.705078     -4.988999      5.036067
  C      -7.009916     -4.652907      3.567130
  C      -8.222263     -5.445643      3.044053
  C      -8.742880     -4.849662      1.737031
  C      -9.372822     -3.462488      1.994698
  C      -8.793568     -2.803118      3.260466
  C      -7.307529     -3.127804      3.420017
  C      -2.675091      3.610486      7.220139
  C      -3.319221      2.256107      6.928739
  C      -2.298537      1.257721      6.421955
  O      -2.983496      0.005403      6.193808
  C      -2.205032     -1.003307      5.714759
  O      -1.163445     -0.843785      5.087712
  N      -2.730245     -2.220480      6.094162
  C      -2.081425     -3.436522      5.631436
  C      -2.435610     -4.695288      6.470323
  C      -2.848837     -4.380396      7.924360
  C      -1.629402     -4.075108      8.796566
  C      -0.761750     -5.339517      8.992262
  C      -0.980748     -6.345462      7.848314
  C      -1.173796     -5.626214      6.510893
  H      -0.821124      3.285624      3.301340
  H      -0.276667      2.752029      1.695302
  H      -0.938535      1.571229      2.844375
  H      -2.622737      2.211389      1.028140
  H      -2.548417      3.888530      1.576669
  H      -4.537211      2.827866      2.522920
  H      -3.377524      3.135688      3.855713
  H      -3.314620     -1.073247      3.625030
  H      -5.101310     -1.731726      1.378519
  H      -4.772892     -2.957374      2.584162
  H      -3.932983     -4.258471      0.147683
  H      -4.347666     -2.627747     -0.331765
  H      -2.742377     -3.679362     -1.937865
  H      -1.530413     -3.783061     -0.667373
  H      -0.924468     -1.743954     -1.654345
  H      -2.581266     -1.313310     -2.083429
  H      -3.047951     -0.368553      0.015094
  H      -1.312910     -0.075373     -0.033855
  H      -0.984890     -2.314433      1.178397
  H      -1.788979     -1.099967      2.148715
  H      -7.756181     -0.265608     10.679537
  H      -7.899734     -1.682278     11.743263
  H      -9.324016     -0.676840     11.404631
  H      -9.283153     -1.385633      8.992576
  H      -9.419551     -2.797035     10.053290
  H      -6.914731     -3.133787      9.873609
  H      -6.839847     -1.779108      8.717242
  H      -8.438953     -4.776812      6.254899
  H      -6.698541     -6.079355      5.193425
  H      -5.677089     -4.616308      5.205908
  H      -7.970343     -6.509837      2.933500
  H      -9.022604     -5.407579      3.804552
  H      -9.470250     -5.522897      1.258689
  H      -7.893252     -4.756685      1.041010
  H      -9.196525     -2.809857      1.124747
  H     -10.466208     -3.555419      2.094967
  H      -9.344693     -3.141608      4.152939
  H      -8.933785     -1.712137      3.216287
  H      -6.885821     -2.575829      4.274665
  H      -6.786587     -2.785062      2.518761
  H      -3.421400      4.337173      7.569985
  H      -2.200261      4.028428      6.318544
  H      -1.898573      3.526643      7.995875
  H      -3.795118      1.855212      7.837915
  H      -4.115321      2.362888      6.174893
  H      -1.497085      1.089932      7.160825
  H      -1.835339      1.600641      5.484337
  H      -3.752270     -2.252861      6.147125
  H      -1.005635     -3.219726      5.606907
  H      -2.261108     -3.814944      4.566319
  H      -3.572614     -3.557601      7.932370
  H      -3.383334     -5.261109      8.318264
  H      -1.039256     -3.282261      8.308071
  H      -1.939477     -3.666665      9.770298
  H      -1.007949     -5.822210      9.951399
  H       0.303116     -5.062242      9.046422
  H      -1.865360     -6.964460      8.068474
  H      -0.130951     -7.042786      7.781517
  H      -1.211194     -6.357220      5.691629
  H      -0.275431     -5.015284      6.322519
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.800148443285
  N      -2.760962     -3.798415      2.398349
  C      -1.768456     -4.757249      1.949404
  C      -1.886505     -6.044228      2.761275
  N      -3.285983     -6.253443      3.217906
  C      -4.152835     -6.612699      2.055039
  C      -5.596674     -6.352303      2.416686
  N      -5.720832     -4.971498      2.875718
  Mo     -4.027173     -4.324793      3.927326
  N      -3.555115     -5.265972      5.690898
  C      -3.746877     -6.701398      5.645790
  C      -3.346298     -7.312234      4.283157
  H      -4.810318     -6.942837      5.826052
  H      -3.189127     -7.211934      6.448901
  H      -4.082163     -8.066505      3.972276
  H      -2.363816     -7.805761      4.333760
  H      -6.222245     -6.570839      1.526839
  H      -5.905623     -7.097926      3.183854
  H      -3.854473     -5.969493      1.218543
  H      -3.978049     -7.665049      1.767304
  H      -0.730228     -4.381358      2.057349
  H      -1.897493     -4.996791      0.877345
  H      -1.265026     -5.989437      3.663044
  H      -1.539007     -6.917316      2.175907
  C      -0.987774      2.572827      2.531035
  C      -2.390993      2.841658      1.989757
  C      -3.489776      2.560453      3.003956
  O      -3.496986      1.166193      3.395546
  C      -4.191189      0.326335      2.575444
  O      -4.851528      0.684163      1.610187
  N      -4.086613     -0.967865      3.043376
  C      -4.322775     -2.043900      2.107630
  C      -3.085429     -2.712159      1.435938
  C      -3.523051     -3.233528      0.030372
  C      -2.415172     -3.181868     -1.026162
  C      -1.963979     -1.729430     -1.279989
  C      -2.049102     -0.876986      0.004928
  C      -1.891685     -1.748712      1.253904
  C      -8.322261     -0.955310     10.894111
  C      -8.675949     -1.872606      9.724091
  C      -7.429841     -2.464427      9.092517
  O      -7.832228     -3.405249      8.068337
  C      -6.985114     -3.524160      6.996938
  O      -5.917914     -2.925633      6.891049
  N      -7.531498     -4.350654      6.061580
  C      -6.701396     -5.000108      5.057193
  C      -6.997268     -4.655811      3.588331
  C      -8.221465     -5.432244      3.065233
  C      -8.741668     -4.826013      1.763320
  C      -9.353777     -3.432492      2.029154
  C      -8.760221     -2.784799      3.294124
  C      -7.277433     -3.127703      3.442386
  C      -2.941554      3.601406      7.157233
  C      -3.523108      2.212873      6.898525
  C      -2.455702      1.248468      6.423803
  O      -3.081673     -0.038402      6.220159
  C      -2.252945     -1.017997      5.763962
  O      -1.190061     -0.816910      5.183514
  N      -2.753976     -2.250883      6.096480
  C      -2.066561     -3.444169      5.643043
  C      -2.414690     -4.719975      6.457879
  C      -2.838896     -4.430643      7.914390
  C      -1.626881     -4.124921      8.796492
  C      -0.744785     -5.381857      8.975360
  C      -0.947690     -6.374457      7.816946
  C      -1.144442     -5.639200      6.489037
  H      -0.754302      3.236069      3.378672
  H      -0.224982      2.738116      1.756854
  H      -0.889693      1.534795      2.880272
  H      -2.579585      2.231837      1.092708
  H      -2.486324      3.895174      1.677593
  H      -4.479406      2.829103      2.610508
  H      -3.311899      3.105422      3.942756
  H      -3.271896     -1.096182      3.641591
  H      -5.063386     -1.691406      1.381116
  H      -4.789374     -2.941072      2.573508
  H      -3.947554     -4.244380      0.130645
  H      -4.355142     -2.605870     -0.328387
  H      -2.769822     -3.642528     -1.961453
  H      -1.550837     -3.780095     -0.701605
  H      -0.931088     -1.732564     -1.662825
  H      -2.586746     -1.275247     -2.066723
  H      -3.020326     -0.359838      0.049723
  H      -1.282446     -0.087152     -0.010274
  H      -0.972003     -2.349425      1.160850
  H      -1.752944     -1.141233      2.159425
  H      -7.679860     -0.122514     10.569810
  H      -7.784476     -1.503229     11.682864
  H      -9.225895     -0.522851     11.345223
  H      -9.234892     -1.312728      8.957360
  H      -9.332293     -2.688085     10.067762
  H      -6.829533     -3.008585      9.840877
  H      -6.793347     -1.689806      8.642676
  H      -8.419493     -4.779229      6.306877
  H      -6.710736     -6.090919      5.211733
  H      -5.670282     -4.642355      5.238558
  H      -7.981279     -6.498738      2.951598
  H      -9.017790     -5.388021      3.829318
  H      -9.479428     -5.488020      1.285625
  H      -7.895078     -4.740449      1.062629
  H      -9.175081     -2.778903      1.160597
  H     -10.447439     -3.513140      2.135181
  H      -9.310616     -3.119809      4.188088
  H      -8.887849     -1.692219      3.253953
  H      -6.837517     -2.579680      4.289992
  H      -6.762965     -2.793145      2.534188
  H      -3.721147      4.303395      7.483755
  H      -2.479751      4.016249      6.247639
  H      -2.167020      3.573667      7.938804
  H      -3.988492      1.815615      7.814629
  H      -4.317070      2.265300      6.136243
  H      -1.652228      1.134157      7.170509
  H      -2.001159      1.587492      5.481205
  H      -3.773382     -2.305858      6.175893
  H      -0.994625     -3.204148      5.652802
  H      -2.212441     -3.799110      4.568244
  H      -3.573426     -3.617078      7.931573
  H      -3.364730     -5.322828      8.293619
  H      -1.044150     -3.317716      8.323024
  H      -1.944815     -3.736426      9.775617
  H      -0.986372     -5.881416      9.926795
  H       0.316121     -5.091780      9.035905
  H      -1.824942     -7.007312      8.025815
  H      -0.089151     -7.060130      7.744614
  H      -1.175879     -6.357656      5.658343
  H      -0.251284     -5.017964      6.310530
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.809368731128
  N      -2.760643     -3.835997      2.368677
  C      -1.779754     -4.797795      1.900194
  C      -1.887526     -6.079954      2.720013
  N      -3.283653     -6.286137      3.190309
  C      -4.170418     -6.646227      2.042954
  C      -5.607361     -6.376352      2.431083
  N      -5.711337     -4.994601      2.894671
  Mo     -4.000888     -4.360961      3.901938
  N      -3.523765     -5.291222      5.660520
  C      -3.726287     -6.726038      5.623764
  C      -3.331763     -7.341043      4.261648
  H      -4.791006     -6.959760      5.807449
  H      -3.169058     -7.238904      6.425439
  H      -4.063271     -8.102929      3.959434
  H      -2.345547     -7.826764      4.309083
  H      -6.250831     -6.587027      1.552846
  H      -5.909517     -7.119276      3.203264
  H      -3.886274     -6.006197      1.199040
  H      -4.005579     -7.699862      1.755443
  H      -0.738429     -4.425283      1.984152
  H      -1.931331     -5.040937      0.831473
  H      -1.260563     -6.018124      3.617529
  H      -1.543174     -6.955457      2.136442
  C      -1.012719      2.616463      2.537700
  C      -2.422552      2.866389      2.005296
  C      -3.512557      2.558952      3.021408
  O      -3.491276      1.164012      3.409036
  C      -4.177093      0.316293      2.590663
  O      -4.855324      0.672295      1.636796
  N      -4.046884     -0.978835      3.042878
  C      -4.295389     -2.046077      2.101886
  C      -3.068802     -2.729216      1.427554
  C      -3.516679     -3.232448      0.017819
  C      -2.414025     -3.173195     -1.043261
  C      -1.953269     -1.720784     -1.278275
  C      -2.021065     -0.886810      0.019498
  C      -1.863946     -1.778189      1.254394
  C      -8.236813     -0.794830     10.808547
  C      -8.608051     -1.755444      9.679628
  C      -7.370232     -2.361221      9.044486
  O      -7.785830     -3.337392      8.059206
  C      -6.958619     -3.493032      6.981837
  O      -5.889279     -2.902987      6.841678
  N      -7.517549     -4.349819      6.082119
  C      -6.697341     -5.009561      5.076084
  C      -6.983203     -4.659315      3.606203
  C      -8.217929     -5.421614      3.084080
  C      -8.738034     -4.808161      1.786036
  C      -9.334872     -3.409303      2.057618
  C      -8.727993     -2.770692      3.320713
  C      -7.247939     -3.129243      3.457923
  C      -3.099306      3.561737      7.207096
  C      -3.653660      2.168062      6.918503
  C      -2.553662      1.215528      6.497611
  O      -3.150816     -0.080482      6.262609
  C      -2.284376     -1.036648      5.825627
  O      -1.190374     -0.802616      5.317999
  N      -2.778268     -2.281880      6.094470
  C      -2.053092     -3.455230      5.655873
  C      -2.400015     -4.745869      6.446268
  C      -2.837326     -4.479207      7.903577
  C      -1.634466     -4.172626      8.797622
  C      -0.738866     -5.421500      8.964468
  C      -0.924413     -6.402607      7.793653
  C      -1.122093     -5.654571      6.473180
  H      -0.786916      3.273744      3.391469
  H      -0.256959      2.804081      1.762161
  H      -0.894830      1.576410      2.874335
  H      -2.604927      2.261379      1.103813
  H      -2.536900      3.920544      1.702750
  H      -4.508057      2.809103      2.630832
  H      -3.345466      3.104491      3.961486
  H      -3.238073     -1.107912      3.649020
  H      -5.016664     -1.664945      1.368887
  H      -4.800594     -2.928362      2.557720
  H      -3.942298     -4.243451      0.112059
  H      -4.349349     -2.600322     -0.331096
  H      -2.775823     -3.617204     -1.983526
  H      -1.552667     -3.782766     -0.731959
  H      -0.923792     -1.726435     -1.669291
  H      -2.578609     -1.249556     -2.052402
  H      -2.987354     -0.361860      0.078848
  H      -1.247554     -0.103929      0.011113
  H      -0.951182     -2.386070      1.145816
  H      -1.714686     -1.184469      2.167337
  H      -7.606948      0.029225     10.441247
  H      -7.679115     -1.310712     11.604527
  H      -9.133648     -0.352151     11.262483
  H      -9.186413     -1.227555      8.905026
  H      -9.250946     -2.562366     10.065555
  H      -6.752208     -2.876403      9.798593
  H      -6.747328     -1.597840      8.557721
  H      -8.398978     -4.774022      6.355006
  H      -6.726877     -6.100337      5.228562
  H      -5.662673     -4.668872      5.267372
  H      -7.988705     -6.490103      2.968775
  H      -9.010060     -5.370395      3.851663
  H      -9.484790     -5.461206      1.310602
  H      -7.894666     -4.729706      1.080754
  H      -9.154583     -2.755833      1.189653
  H     -10.428346     -3.479552      2.169762
  H      -9.276524     -3.101727      4.216892
  H      -8.844121     -1.676926      3.282955
  H      -6.791398     -2.582519      4.297108
  H      -6.740730     -2.803363      2.542299
  H      -3.900625      4.255818      7.494662
  H      -2.596472      3.981822      6.322406
  H      -2.364633      3.540677      8.025998
  H      -4.162803      1.765953      7.808609
  H      -4.405518      2.215264      6.114455
  H      -1.785456      1.109805      7.281551
  H      -2.055750      1.558517      5.580141
  H      -3.794946     -2.353347      6.187681
  H      -0.986313     -3.194544      5.705552
  H      -2.164904     -3.784198      4.572768
  H      -3.580782     -3.673472      7.926845
  H      -3.356530     -5.380954      8.268649
  H      -1.058320     -3.352293      8.339183
  H      -1.962634     -3.802323      9.780112
  H      -0.977726     -5.935440      9.908559
  H       0.317795     -5.119046      9.032634
  H      -1.794920     -7.047826      7.991009
  H      -0.057565     -7.077003      7.718767
  H      -1.146740     -6.362969      5.633752
  H      -0.233306     -5.024650      6.304516
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.817519518630
  N      -2.757267     -3.867181      2.337336
  C      -1.791320     -4.834268      1.846994
  C      -1.888466     -6.112660      2.673249
  N      -3.279834     -6.315579      3.161193
  C      -4.189853     -6.672847      2.031667
  C      -5.618260     -6.394198      2.448618
  N      -5.702804     -5.011952      2.919380
  Mo     -3.972840     -4.392922      3.877033
  N      -3.487434     -5.314664      5.629098
  C      -3.700074     -6.749059      5.600654
  C      -3.314481     -7.367043      4.237649
  H      -4.765397     -6.975282      5.790608
  H      -3.140466     -7.264225      6.399310
  H      -4.042667     -8.136154      3.945172
  H      -2.324663     -7.845721      4.280290
  H      -6.279907     -6.595120      1.582062
  H      -5.912084     -7.136299      3.224606
  H      -3.921487     -6.033448      1.181611
  H      -4.037598     -7.727486      1.741004
  H      -0.746604     -4.467148      1.905606
  H      -1.968027     -5.079070      0.781951
  H      -1.253536     -6.044726      3.564843
  H      -1.549423     -6.990029      2.089054
  C      -0.982155      2.601971      2.595444
  C      -2.394435      2.876351      2.081604
  C      -3.478696      2.549366      3.097362
  O      -3.457281      1.146977      3.456063
  C      -4.148165      0.313672      2.627517
  O      -4.834683      0.686634      1.684666
  N      -4.004696     -0.988666      3.048076
  C      -4.268347     -2.044410      2.097968
  C      -3.053798     -2.741537      1.417260
  C      -3.515214     -3.228086      0.004202
  C      -2.421343     -3.159051     -1.064905
  C      -1.954751     -1.706026     -1.283609
  C      -2.002417     -0.890798      0.026867
  C      -1.839950     -1.801503      1.247104
  C      -8.179731     -0.629627     10.719125
  C      -8.558610     -1.635660      9.633003
  C      -7.324235     -2.252999      9.002308
  O      -7.745813     -3.266419      8.057480
  C      -6.931803     -3.458765      6.979785
  O      -5.862679     -2.874314      6.810021
  N      -7.496580     -4.346114      6.113661
  C      -6.687522     -5.015433      5.104014
  C      -6.968618     -4.659871      3.633356
  C      -8.214379     -5.409828      3.116242
  C      -8.739738     -4.789751      1.823675
  C      -9.322585     -3.386316      2.102933
  C      -8.698183     -2.755886      3.361728
  C      -7.219888     -3.128607      3.482371
  C      -3.331535      3.534069      7.170446
  C      -3.831456      2.116749      6.896515
  C      -2.688758      1.195121      6.523784
  O      -3.234693     -0.125622      6.298782
  C      -2.323603     -1.054392      5.889402
  O      -1.215875     -0.782330      5.431422
  N      -2.799979     -2.314836      6.098301
  C      -2.034111     -3.465214      5.668374
  C      -2.376301     -4.772523      6.429787
  C      -2.818531     -4.531323      7.889879
  C      -1.619701     -4.226701      8.790150
  C      -0.709544     -5.467712      8.937621
  C      -0.884514     -6.434445      7.753108
  C      -1.090449     -5.670722      6.442890
  H      -0.746186      3.230446      3.468020
  H      -0.231515      2.810234      1.820010
  H      -0.867989      1.550826      2.897283
  H      -2.588198      2.297637      1.165226
  H      -2.503815      3.939429      1.809659
  H      -4.475833      2.809014      2.717357
  H      -3.306171      3.074202      4.048572
  H      -3.204106     -1.131077      3.660176
  H      -4.970100     -1.633059      1.362149
  H      -4.808640     -2.909027      2.547121
  H      -3.938403     -4.240877      0.093021
  H      -4.351325     -2.593968     -0.332423
  H      -2.793224     -3.587374     -2.008643
  H      -1.560833     -3.778401     -0.769756
  H      -0.929759     -1.711959     -1.686463
  H      -2.586548     -1.219461     -2.042963
  H      -2.964555     -0.360453      0.104639
  H      -1.223398     -0.113185      0.022768
  H      -0.933606     -2.415383      1.120378
  H      -1.678026     -1.220619      2.165781
  H      -7.563616      0.185566     10.310621
  H      -7.604797     -1.110079     11.525036
  H      -9.074318     -0.178708     11.169576
  H      -9.153923     -1.143334      8.847930
  H      -9.186915     -2.434064     10.058929
  H      -6.690846     -2.736516      9.764512
  H      -6.714886     -1.502491      8.479454
  H      -8.372495     -4.765479      6.411058
  H      -6.739816     -6.105798      5.253455
  H      -5.648040     -4.692970      5.299282
  H      -7.995631     -6.480172      2.997736
  H      -8.999636     -5.352439      3.890462
  H      -9.496313     -5.435672      1.353744
  H      -7.902261     -4.717302      1.110571
  H      -9.144574     -2.732553      1.234650
  H     -10.415542     -3.447888      2.225594
  H      -9.240782     -3.083395      4.262777
  H      -8.803396     -1.660852      3.326628
  H      -6.745173     -2.581839      4.311171
  H      -6.723469     -2.811034      2.557706
  H      -4.162882      4.205888      7.423968
  H      -2.820512      3.953192      6.289872
  H      -2.617216      3.553210      8.007283
  H      -4.351239      1.715398      7.780834
  H      -4.560174      2.123079      6.070055
  H      -1.937249      1.130627      7.328355
  H      -2.178810      1.536857      5.612490
  H      -3.814830     -2.413164      6.204542
  H      -0.975661     -3.182834      5.759765
  H      -2.116502     -3.764877      4.577006
  H      -3.568975     -3.732235      7.923854
  H      -3.330644     -5.442512      8.241521
  H      -1.052831     -3.392146      8.345867
  H      -1.953406     -3.876844      9.778347
  H      -0.940609     -5.998068      9.874643
  H       0.343499     -5.153149      9.008480
  H      -1.747517     -7.092176      7.942001
  H      -0.009674     -7.097474      7.668906
  H      -1.113358     -6.367740      5.593501
  H      -0.206788     -5.031921      6.280383
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.824734251870
  N      -2.753050     -3.908107      2.297991
  C      -1.805301     -4.884563      1.788589
  C      -1.893480     -6.156865      2.624452
  N      -3.279230     -6.353215      3.133016
  C      -4.214241     -6.709854      2.024201
  C      -5.633109     -6.420418      2.469799
  N      -5.697534     -5.036318      2.942918
  Mo     -3.946807     -4.428813      3.845621
  N      -3.452507     -5.335154      5.595186
  C      -3.675829     -6.769436      5.579940
  C      -3.299963     -7.396259      4.218644
  H      -4.741585     -6.986825      5.777195
  H      -3.114116     -7.283909      6.377413
  H      -4.025074     -8.173243      3.939261
  H      -2.306806     -7.867983      4.257714
  H      -6.312619     -6.613920      1.615877
  H      -5.918781     -7.159474      3.251407
  H      -3.961510     -6.073929      1.166529
  H      -4.075977     -7.766411      1.733622
  H      -0.756947     -4.525383      1.820161
  H      -2.008559     -5.133439      0.728833
  H      -1.249235     -6.081665      3.508708
  H      -1.562399     -7.038234      2.041595
  C      -0.998562      2.628004      2.621425
  C      -2.414467      2.896441      2.114440
  C      -3.493880      2.537737      3.124328
  O      -3.449440      1.131686      3.464973
  C      -4.130489      0.299181      2.628573
  O      -4.829647      0.675156      1.695469
  N      -3.967286     -1.004706      3.029712
  C      -4.241420     -2.055303      2.076211
  C      -3.035636     -2.766239      1.396038
  C      -3.502208     -3.235118     -0.022949
  C      -2.410893     -3.152286     -1.093312
  C      -1.939095     -1.697937     -1.290804
  C      -1.975274     -0.903877      0.032921
  C      -1.813639     -1.835418      1.237609
  C      -8.121843     -0.438942     10.604040
  C      -8.507736     -1.492140      9.566217
  C      -7.277741     -2.126654      8.944248
  O      -7.707067     -3.178167      8.044772
  C      -6.903707     -3.413270      6.969540
  O      -5.832691     -2.839860      6.771242
  N      -7.474380     -4.332489      6.142274
  C      -6.678652     -5.017272      5.132000
  C      -6.956528     -4.663846      3.659025
  C      -8.213682     -5.403436      3.152072
  C      -8.746108     -4.782150      1.863183
  C      -9.314323     -3.373099      2.144912
  C      -8.670101     -2.745496      3.395186
  C      -7.193824     -3.132304      3.498091
  C      -3.505210      3.471216      7.282389
  C      -3.967901      2.055189      6.941745
  C      -2.791223      1.155948      6.622504
  O      -3.303534     -0.167990      6.340406
  C      -2.358597     -1.069379      5.944007
  O      -1.228192     -0.766350      5.567695
  N      -2.824610     -2.341551      6.084343
  C      -2.017793     -3.470487      5.671433
  C      -2.353929     -4.791782      6.408583
  C      -2.801245     -4.573160      7.870706
  C      -1.607307     -4.263513      8.775848
  C      -0.678375     -5.492324      8.908173
  C      -0.840964     -6.449734      7.714343
  C      -1.058593     -5.677166      6.411158
  H      -0.770036      3.238170      3.508743
  H      -0.251584      2.864421      1.850589
  H      -0.871152      1.571374      2.897482
  H      -2.602649      2.333813      1.186832
  H      -2.536395      3.963463      1.864192
  H      -4.494766      2.785381      2.745972
  H      -3.332907      3.051955      4.082983
  H      -3.176815     -1.152396      3.653386
  H      -4.921913     -1.619989      1.333651
  H      -4.814654     -2.898581      2.524018
  H      -3.920808     -4.250708      0.055613
  H      -4.341217     -2.600415     -0.350701
  H      -2.786704     -3.563848     -2.042950
  H      -1.552223     -3.780286     -0.810624
  H      -0.916545     -1.701837     -1.699709
  H      -2.573366     -1.196179     -2.038028
  H      -2.934198     -0.369717      0.124253
  H      -1.191944     -0.130606      0.038804
  H      -0.912188     -2.453600      1.098445
  H      -1.646406     -1.268387      2.164287
  H      -7.517860      0.362853     10.153071
  H      -7.532124     -0.881150     11.421013
  H      -9.013964      0.023521     11.047474
  H      -9.117608     -1.037629      8.769671
  H      -9.123737     -2.276747     10.033703
  H      -6.631348     -2.577090      9.715640
  H      -6.679542     -1.394848      8.383483
  H      -8.345183     -4.743649      6.464481
  H      -6.755583     -6.105720      5.284111
  H      -5.633700     -4.714342      5.326958
  H      -8.005953     -6.475978      3.034556
  H      -8.990964     -5.336667      3.933474
  H      -9.513045     -5.422896      1.403066
  H      -7.915952     -4.718916      1.140673
  H      -9.140047     -2.722934      1.273264
  H     -10.406226     -3.425417      2.280091
  H      -9.204789     -3.065508      4.303451
  H      -8.764378     -1.649562      3.358142
  H      -6.699616     -2.581902      4.312714
  H      -6.710020     -2.828060      2.562042
  H      -4.360230      4.126650      7.496628
  H      -2.942400      3.918063      6.448480
  H      -2.847821      3.476713      8.164795
  H      -4.539801      1.627009      7.780002
  H      -4.638611      2.074741      6.067916
  H      -2.088331      1.085607      7.469190
  H      -2.232456      1.520796      5.749927
  H      -3.835685     -2.463023      6.196764
  H      -0.970013     -3.165840      5.804894
  H      -2.071541     -3.744301      4.574835
  H      -3.560871     -3.782905      7.912948
  H      -3.302763     -5.494112      8.212080
  H      -1.053061     -3.414581      8.343140
  H      -1.947350     -3.931950      9.768150
  H      -0.898789     -6.035834      9.840146
  H       0.369761     -5.162074      8.979658
  H      -1.694150     -7.121417      7.898352
  H       0.043304     -7.099170      7.623224
  H      -1.079026     -6.367066      5.555795
  H      -0.181484     -5.029006      6.250571
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.831187225355
  N      -2.746269     -3.942669      2.262555
  C      -1.821091     -4.930171      1.730725
  C      -1.902034     -6.198894      2.572614
  N      -3.281202     -6.388417      3.104079
  C      -4.243325     -6.739562      2.017113
  C      -5.651355     -6.439982      2.492965
  N      -5.695045     -5.055586      2.972227
  Mo     -3.921752     -4.461830      3.817618
  N      -3.417231     -5.356715      5.562937
  C      -3.652313     -6.790529      5.557900
  C      -3.288283     -7.424339      4.196926
  H      -4.718462     -6.998149      5.763033
  H      -3.087933     -7.306065      6.352871
  H      -4.011616     -8.207638      3.930039
  H      -2.292447     -7.890607      4.230697
  H      -6.348243     -6.623296      1.651091
  H      -5.928727     -7.178798      3.277548
  H      -4.006371     -6.104650      1.153906
  H      -4.121088     -7.797368      1.723375
  H      -0.768732     -4.582152      1.735168
  H      -2.052969     -5.179301      0.676418
  H      -1.246706     -6.119514      3.448558
  H      -1.581251     -7.083255      1.988386
  C      -0.989754      2.627784      2.688758
  C      -2.405658      2.909580      2.188846
  C      -3.485124      2.524790      3.188762
  O      -3.432384      1.112915      3.502350
  C      -4.106266      0.291816      2.649220
  O      -4.805595      0.680442      1.720637
  N      -3.930803     -1.016866      3.022115
  C      -4.213209     -2.059803      2.060871
  C      -3.015042     -2.783365      1.380103
  C      -3.485589     -3.230833     -0.045935
  C      -2.395332     -3.132746     -1.115755
  C      -1.916120     -1.677633     -1.288919
  C      -1.940429     -0.908071      0.049463
  C      -1.782704     -1.864224      1.235348
  C      -8.061198     -0.259677     10.496279
  C      -8.455670     -1.355084      9.506392
  C      -7.231502     -2.012225      8.897273
  O      -7.670762     -3.095999      8.040987
  C      -6.873255     -3.374680      6.972330
  O      -5.798125     -2.816355      6.752546
  N      -7.449502     -4.318781      6.179475
  C      -6.668840     -5.017340      5.166828
  C      -6.945803     -4.663617      3.692470
  C      -8.215501     -5.390041      3.196013
  C      -8.756556     -4.763154      1.913477
  C      -9.307376     -3.348280      2.202045
  C      -8.639386     -2.727287      3.443323
  C      -7.166032     -3.131423      3.524455
  C      -3.736049      3.419220      7.270425
  C      -4.139188      1.986565      6.922424
  C      -2.922995      1.121690      6.661115
  O      -3.383730     -0.219400      6.373465
  C      -2.400151     -1.090992      6.004463
  O      -1.262985     -0.755103      5.680579
  N      -2.848157     -2.374258      6.080595
  C      -2.000014     -3.478427      5.680761
  C      -2.328361     -4.815751      6.388292
  C      -2.776101     -4.624674      7.853967
  C      -1.583991     -4.313670      8.761449
  C      -0.635584     -5.530019      8.871007
  C      -0.790222     -6.474018      7.665366
  C      -1.024528     -5.689020      6.372476
  H      -0.762876      3.210615      3.594746
  H      -0.242713      2.888754      1.925761
  H      -0.861916      1.563254      2.932335
  H      -2.593783      2.371380      1.246641
  H      -2.527829      3.982998      1.967133
  H      -4.486538      2.772900      2.811725
  H      -3.330845      3.020882      4.158194
  H      -3.154347     -1.176001      3.659506
  H      -4.873013     -1.601074      1.313587
  H      -4.814921     -2.882831      2.506390
  H      -3.899976     -4.249158      0.018248
  H      -4.326663     -2.594043     -0.363752
  H      -2.774401     -3.525378     -2.072243
  H      -1.539677     -3.770608     -0.845185
  H      -0.895737     -1.679963     -1.703413
  H      -2.551742     -1.158552     -2.023167
  H      -2.894948     -0.368598      0.155110
  H      -1.151189     -0.140819      0.068097
  H      -0.887951     -2.488837      1.082167
  H      -1.608209     -1.315162      2.171328
  H      -7.464113      0.524432     10.006420
  H      -7.461624     -0.667134     11.324234
  H      -8.950128      0.218229     10.929851
  H      -9.075009     -0.934700      8.698388
  H      -9.064748     -2.121305     10.012048
  H      -6.577521     -2.434491      9.678121
  H      -6.638360     -1.303234      8.302846
  H      -8.318091     -4.719236      6.520530
  H      -6.771679     -6.103344      5.320215
  H      -5.617613     -4.735926      5.357644
  H      -8.020403     -6.464688      3.075999
  H      -8.983468     -5.315435      3.985986
  H      -9.535619     -5.396615      1.463448
  H      -7.935355     -4.708683      1.180008
  H      -9.137842     -2.699976      1.328028
  H     -10.397845     -3.390044      2.352137
  H      -9.164331     -3.040786      4.359459
  H      -8.720718     -1.630256      3.406759
  H      -6.650178     -2.580354      4.324935
  H      -6.695956     -2.840071      2.577023
  H      -4.620301      4.048135      7.441696
  H      -3.151598      3.877690      6.457899
  H      -3.118574      3.451564      8.180825
  H      -4.732938      1.547348      7.739618
  H      -4.771544      1.979227      6.020087
  H      -2.252659      1.081342      7.535603
  H      -2.341372      1.494480      5.806681
  H      -3.855504     -2.524152      6.196898
  H      -0.965248     -3.152965      5.857493
  H      -2.028298     -3.723520      4.579645
  H      -3.543417     -3.842299      7.909054
  H      -3.266849     -5.555746      8.183399
  H      -1.044160     -3.448751      8.342429
  H      -1.927222     -4.004484      9.759941
  H      -0.841552     -6.089673      9.796789
  H       0.407723     -5.184186      8.940545
  H      -1.632667     -7.160373      7.845330
  H       0.103039     -7.109321      7.561960
  H      -1.046681     -6.369731      5.509528
  H      -0.154156     -5.031857      6.211657
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.840807432143
  N      -2.743447     -3.976403      2.219476
  C      -1.842189     -4.976456      1.667400
  C      -1.913278     -6.239312      2.518599
  N      -3.284079     -6.422573      3.075804
  C      -4.273358     -6.774471      2.013950
  C      -5.669903     -6.467004      2.520693
  N      -5.695458     -5.081554      3.001250
  Mo     -3.900840     -4.490884      3.784236
  N      -3.381762     -5.367885      5.528016
  C      -3.625524     -6.801738      5.537823
  C      -3.273397     -7.446907      4.179504
  H      -4.691373     -7.000923      5.752573
  H      -3.056791     -7.314208      6.331726
  H      -3.993223     -8.238957      3.928844
  H      -2.273825     -7.905152      4.208116
  H      -6.383921     -6.645256      1.692326
  H      -5.936003     -7.204066      3.310548
  H      -4.054520     -6.143218      1.143207
  H      -4.164503     -7.834187      1.721298
  H      -0.786755     -4.639343      1.642991
  H      -2.102928     -5.228723      0.620286
  H      -1.245505     -6.152111      3.384776
  H      -1.602506     -7.128034      1.935575
  C      -0.974132      2.620221      2.738793
  C      -2.391600      2.919604      2.253683
  C      -3.468365      2.506959      3.245473
  O      -3.408735      1.088777      3.527673
  C      -4.077540      0.282899      2.655566
  O      -4.776257      0.687645      1.732881
  N      -3.895282     -1.030242      3.000432
  C      -4.188963     -2.065254      2.032580
  C      -2.999162     -2.803224      1.352087
  C      -3.475532     -3.231205     -0.078963
  C      -2.386152     -3.124278     -1.148384
  C      -1.895450     -1.670809     -1.301819
  C      -1.906318     -0.921164      0.048095
  C      -1.755593     -1.897881      1.218056
  C      -8.002560     -0.080779     10.375679
  C      -8.410401     -1.214798      9.435839
  C      -7.194358     -1.901835      8.844565
  O      -7.645898     -3.013780      8.030748
  C      -6.849811     -3.338014      6.973539
  O      -5.768359     -2.798232      6.739302
  N      -7.429325     -4.304625      6.213811
  C      -6.661278     -5.017170      5.201287
  C      -6.938416     -4.669999      3.724181
  C      -8.218877     -5.386778      3.240423
  C      -8.769467     -4.758690      1.962559
  C      -9.304664     -3.338096      2.253467
  C      -8.613548     -2.718699      3.482953
  C      -7.143201     -3.138161      3.543283
  C      -3.940213      3.352349      7.350553
  C      -4.290888      1.920858      6.945484
  C      -3.044581      1.083539      6.743815
  O      -3.462056     -0.260119      6.408553
  C      -2.446328     -1.102680      6.058650
  O      -1.298519     -0.738831      5.812364
  N      -2.876966     -2.393459      6.064644
  C      -1.987010     -3.472249      5.684147
  C      -2.304008     -4.824432      6.364294
  C      -2.753994     -4.659672      7.832161
  C      -1.565839     -4.340670      8.742442
  C      -0.593571     -5.539775      8.832878
  C      -0.736597     -6.474177      7.618323
  C      -0.989976     -5.682286      6.333236
  H      -0.744242      3.169993      3.664429
  H      -0.229685      2.908220      1.983037
  H      -0.846414      1.547607      2.943646
  H      -2.584489      2.410441      1.296336
  H      -2.512758      3.999464      2.065009
  H      -4.470902      2.758245      2.873502
  H      -3.316746      2.981679      4.225971
  H      -3.135225     -1.203033      3.653286
  H      -4.830580     -1.585928      1.282306
  H      -4.816708     -2.867125      2.478547
  H      -3.890071     -4.250187     -0.027126
  H      -4.315979     -2.589539     -0.387739
  H      -2.769045     -3.500036     -2.110148
  H      -1.535520     -3.772891     -0.887224
  H      -0.877347     -1.675690     -1.721804
  H      -2.530466     -1.135654     -2.024966
  H      -2.854747     -0.373425      0.165569
  H      -1.109199     -0.162358      0.076380
  H      -0.868697     -2.530726      1.053651
  H      -1.573670     -1.364776      2.161749
  H      -7.406502      0.679373      9.848239
  H      -7.397436     -0.456187     11.214658
  H      -8.885773      0.418675     10.796444
  H      -9.034507     -0.825633      8.615913
  H      -9.018356     -1.956350      9.978222
  H      -6.537933     -2.299046      9.636361
  H      -6.599996     -1.219778      8.220424
  H      -8.297497     -4.693444      6.568677
  H      -6.784917     -6.100071      5.360691
  H      -5.604505     -4.753196      5.385267
  H      -8.034305     -6.463313      3.121103
  H      -8.978026     -5.304046      4.038136
  H      -9.559501     -5.387058      1.524610
  H      -7.957606     -4.713869      1.218160
  H      -9.141313     -2.694352      1.374964
  H     -10.393194     -3.370430      2.418867
  H      -9.127752     -3.023429      4.407966
  H      -8.683883     -1.621043      3.442999
  H      -6.606368     -2.583760      4.327320
  H      -6.687462     -2.863040      2.583714
  H      -4.846761      3.959838      7.477379
  H      -3.313827      3.840903      6.588481
  H      -3.384672      3.375320      8.300371
  H      -4.927226      1.452267      7.713015
  H      -4.863683      1.923898      6.004132
  H      -2.426447      1.040946      7.655986
  H      -2.420727      1.481164      5.931160
  H      -3.880703     -2.569520      6.179943
  H      -0.967518     -3.125355      5.902669
  H      -1.990181     -3.692515      4.580999
  H      -3.531805     -3.888012      7.897207
  H      -3.230410     -5.601648      8.151200
  H      -1.043695     -3.459143      8.336048
  H      -1.913850     -4.053132      9.745737
  H      -0.782808     -6.113317      9.753680
  H       0.443139     -5.174249      8.899947
  H      -1.565473     -7.177675      7.795837
  H       0.167514     -7.092304      7.505274
  H      -1.012470     -6.357002      5.465435
  H      -0.128069     -5.014792      6.169252
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.845820834421
  N      -2.743268     -4.003130      2.179851
  C      -1.869265     -5.016856      1.606625
  C      -1.928890     -6.274315      2.466311
  N      -3.289477     -6.451452      3.050811
  C      -4.304570     -6.803604      2.014719
  C      -5.688326     -6.491415      2.553053
  N      -5.696069     -5.106606      3.035842
  Mo     -3.882195     -4.513629      3.755224
  N      -3.343687     -5.374481      5.495346
  C      -3.597862     -6.807604      5.520111
  C      -3.259878     -7.463996      4.164470
  H      -4.663144     -6.996961      5.746138
  H      -3.024276     -7.317245      6.312213
  H      -3.976613     -8.264128      3.930823
  H      -2.256863     -7.914569      4.186134
  H      -6.418742     -6.664725      1.738205
  H      -5.941616     -7.228350      3.346955
  H      -4.104611     -6.173957      1.138185
  H      -4.207191     -7.864430      1.721680
  H      -0.811362     -4.691848      1.551946
  H      -2.160499     -5.271229      0.568042
  H      -1.247035     -6.180014      3.321029
  H      -1.629393     -7.167105      1.883796
  C      -0.941855      2.608574      2.782096
  C      -2.362604      2.927680      2.319858
  C      -3.433202      2.489368      3.307716
  O      -3.368702      1.065705      3.559295
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  O      -4.732312      0.701444      1.752860
  N      -3.853169     -1.040586      2.985213
  C      -4.164551     -2.063630      2.009797
  C      -2.986900     -2.817532      1.326091
  C      -3.474141     -3.225501     -0.107666
  C      -2.387564     -3.115335     -1.179334
  C      -1.880798     -1.665736     -1.316164
  C      -1.873438     -0.933897      0.043724
  C      -1.731161     -1.929075      1.199009
  C      -7.992873      0.077640     10.260263
  C      -8.405544     -1.091617      9.366507
  C      -7.191368     -1.802844      8.801458
  O      -7.644789     -2.940646      8.024007
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  O      -5.754291     -2.776105      6.746258
  N      -7.413356     -4.293394      6.253496
  C      -6.652844     -5.016219      5.242611
  C      -6.930533     -4.676281      3.762068
  C      -8.221735     -5.381787      3.290311
  C      -8.780289     -4.750265      2.017586
  C      -9.297736     -3.323521      2.311484
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  C      -7.116980     -3.144686      3.568879
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  C      -4.430577      1.856322      6.947073
  C      -3.157390      1.045455      6.818004
  O      -3.527371     -0.301959      6.448463
  C      -2.480959     -1.116536      6.123345
  O      -1.330078     -0.726400      5.940121
  N      -2.893441     -2.410974      6.055011
  C      -1.967432     -3.464726      5.689150
  C      -2.272740     -4.831902      6.339410
  C      -2.719612     -4.696629      7.810817
  C      -1.532270     -4.371727      8.720446
  C      -0.535838     -5.552662      8.785502
  C      -0.672442     -6.475354      7.561316
  C      -0.950327     -5.675641      6.286187
  H      -0.703010      3.123758      3.725129
  H      -0.203276      2.922190      2.030859
  H      -0.815477      1.529030      2.947135
  H      -2.566053      2.448686      1.349208
  H      -2.481324      4.013199      2.165058
  H      -4.437789      2.745474      2.944391
  H      -3.279217      2.943108      4.297637
  H      -3.110500     -1.232792      3.652391
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  H      -4.814814     -2.845268      2.456071
  H      -3.894446     -4.242681     -0.066230
  H      -4.311218     -2.574687     -0.405501
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  H      -1.543817     -3.776845     -0.928240
  H      -0.865957     -1.677030     -1.743773
  H      -2.514518     -1.113877     -2.027782
  H      -2.813364     -0.374370      0.173656
  H      -1.065701     -0.186747      0.078087
  H      -0.854183     -2.572535      1.023394
  H      -1.539870     -1.411636      2.149725
  H      -7.395913      0.814574      9.701751
  H      -7.386948     -0.266294     11.111961
  H      -8.873908      0.595590     10.662756
  H      -9.029470     -0.733217      8.532558
  H      -9.014398     -1.809678      9.938575
  H      -6.537586     -2.174846      9.607520
  H      -6.592989     -1.144158      8.156318
  H      -8.283215     -4.673031      6.613673
  H      -6.792051     -6.096344      5.407975
  H      -5.591109     -4.766351      5.418414
  H      -8.048343     -6.460045      3.170445
  H      -8.972623     -5.291577      4.095047
  H      -9.581725     -5.371748      1.590692
  H      -7.977339     -4.715331      1.263148
  H      -9.139758     -2.684143      1.428889
  H     -10.384058     -3.344955      2.492006
  H      -9.086761     -3.003228      4.462572
  H      -8.641075     -1.609141      3.486149
  H      -6.558683     -2.589286      4.336959
  H      -6.674336     -2.886494      2.598167
  H      -5.063748      3.875763      7.466257
  H      -3.474031      3.800680      6.678267
  H      -3.646413      3.310446      8.376172
  H      -5.106666      1.364584      7.664896
  H      -4.939652      1.860688      5.969898
  H      -2.596170      1.008017      7.766677
  H      -2.491645      1.461892      6.049012
  H      -3.893090     -2.610814      6.167057
  H      -0.963140     -3.100712      5.945357
  H      -1.950490     -3.660770      4.584020
  H      -3.507211     -3.935872      7.889670
  H      -3.180595     -5.649737      8.118929
  H      -1.029731     -3.473192      8.327179
  H      -1.880955     -4.108424      9.730116
  H      -0.703926     -6.141112      9.700905
  H       0.493998     -5.167327      8.846498
  H      -1.486454     -7.196308      7.738473
  H       0.241655     -7.075859      7.434244
  H      -0.978619     -6.343732      5.413364
  H      -0.097098     -4.998775      6.114731
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.850216890000
  N      -2.750431     -4.024348      2.139191
  C      -1.904490     -5.051195      1.545713
  C      -1.948027     -6.302179      2.415052
  N      -3.296334     -6.475101      3.028365
  C      -4.334777     -6.831034      2.018224
  C      -5.706439     -6.517346      2.585996
  N      -5.699654     -5.133405      3.069049
  Mo     -3.870663     -4.531933      3.724849
  N      -3.307922     -5.370311      5.462273
  C      -3.568817     -6.802808      5.505193
  C      -3.244032     -7.472790      4.153832
  H      -4.632590     -6.984497      5.743758
  H      -2.988648     -7.305886      6.296667
  H      -3.955080     -8.283585      3.939608
  H      -2.236320     -7.912761      4.168661
  H      -6.451456     -6.688489      1.784059
  H      -5.946016     -7.254397      3.383945
  H      -4.154497     -6.202872      1.135995
  H      -4.244956     -7.892894      1.725831
  H      -0.845594     -4.737126      1.457742
  H      -2.228434     -5.309192      0.517727
  H      -1.250303     -6.199523      3.255926
  H      -1.659480     -7.198999      1.833196
  C      -0.888681      2.566636      2.833643
  C      -2.306628      2.919337      2.387731
  C      -3.379964      2.468523      3.367157
  O      -3.326068      1.039918      3.591424
  C      -3.993142      0.273669      2.680555
  O      -4.676400      0.720838      1.765248
  N      -3.818119     -1.050224      2.968440
  C      -4.147473     -2.058966      1.983677
  C      -2.982207     -2.828371      1.296484
  C      -3.478539     -3.217749     -0.140045
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  C      -1.869823     -1.661624     -1.334847
  C      -1.845488     -0.945882      0.033613
  C      -1.714236     -1.957418      1.175711
  C      -8.032768      0.169790     10.185962
  C      -8.442989     -1.018494      9.316004
  C      -7.225666     -1.749528      8.784762
  O      -7.674209     -2.898616      8.020902
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  O      -5.751667     -2.778568      6.786659
  N      -7.409457     -4.294576      6.289434
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  C      -6.926583     -4.686557      3.797079
  C      -8.227005     -5.381672      3.335224
  C      -8.792650     -4.744963      2.068054
  C      -9.294285     -3.313336      2.366615
  C      -8.558126     -2.701523      3.573868
  C      -7.096550     -3.155150      3.594105
  C      -4.264816      3.259862      7.403767
  C      -4.520824      1.825610      6.942620
  C      -3.234281      1.028442      6.866510
  O      -3.574238     -0.320600      6.479682
  C      -2.509753     -1.116805      6.169072
  O      -1.355654     -0.712644      6.047593
  N      -2.908963     -2.410569      6.037213
  C      -1.952415     -3.443301      5.688103
  C      -2.244419     -4.823738      6.312718
  C      -2.690248     -4.714662      7.786443
  C      -1.506609     -4.377294      8.696848
  C      -0.482480     -5.535411      8.741760
  C      -0.608562     -6.451417      7.511510
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  H      -0.639963      3.045867      3.792980
  H      -0.148675      2.896030      2.090547
  H      -0.776522      1.480523      2.961820
  H      -2.521160      2.471597      1.404672
  H      -2.410512      4.010533      2.264871
  H      -4.382294      2.739046      3.007811
  H      -3.222653      2.901808      4.365716
  H      -3.098075     -1.266423      3.652776
  H      -4.760250     -1.538312      1.236971
  H      -4.817184     -2.823217      2.428899
  H      -3.906966     -4.231995     -0.108489
  H      -4.310413     -2.556385     -0.428548
  H      -2.788208     -3.450264     -2.181778
  H      -1.556749     -3.780541     -0.969768
  H      -0.857922     -1.679995     -1.769281
  H      -2.501246     -1.094072     -2.036207
  H      -2.776156     -0.373512      0.174048
  H      -1.026272     -0.211580      0.073248
  H      -0.847436     -2.611950      0.990596
  H      -1.514646     -1.455223      2.132988
  H      -7.423730      0.888355      9.616331
  H      -7.439480     -0.157477     11.053022
  H      -8.914775      0.703723     10.564908
  H      -9.053323     -0.675983      8.465452
  H      -9.064200     -1.718222      9.897457
  H      -6.587490     -2.110380      9.608261
  H      -6.612156     -1.107063      8.137886
  H      -8.284985     -4.667650      6.642610
  H      -6.797717     -6.099115      5.450390
  H      -5.584555     -4.779517      5.450512
  H      -8.063133     -6.461190      3.213163
  H      -8.970867     -5.286591      4.146034
  H      -9.604063     -5.359482      1.649864
  H      -7.997561     -4.717195      1.305053
  H      -9.141940     -2.676668      1.481035
  H     -10.378349     -3.325576      2.561188
  H      -9.052056     -2.991022      4.514435
  H      -8.605794     -1.602846      3.529384
  H      -6.518449     -2.600171      4.347735
  H      -6.666358     -2.911970      2.613798
  H      -5.199966      3.835436      7.440792
  H      -3.577406      3.782106      6.720689
  H      -3.815575      3.282965      8.408174
  H      -5.221047      1.323411      7.629601
  H      -4.988548      1.825729      5.945009
  H      -2.713566      0.997116      7.838494
  H      -2.540081      1.453318      6.127184
  H      -3.904478     -2.629390      6.154783
  H      -0.963424     -3.064192      5.977668
  H      -1.916994     -3.620457      4.581805
  H      -3.489991     -3.967411      7.875418
  H      -3.133278     -5.679041      8.085629
  H      -1.026306     -3.461722      8.315641
  H      -1.858162     -4.136917      9.711273
  H      -0.627842     -6.135223      9.653664
  H       0.538590     -5.126430      8.796406
  H      -1.405186     -7.191617      7.689775
  H       0.317131     -7.031791      7.374241
  H      -0.944371     -6.317244      5.368503
  H      -0.069030     -4.963938      6.060517
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.854083374115
  N      -2.761709     -4.045602      2.098113
  C      -1.945573     -5.084967      1.482913
  C      -1.970353     -6.330309      2.360290
  N      -3.304431     -6.499022      3.005189
  C      -4.366560     -6.859644      2.022159
  C      -5.725886     -6.543507      2.619308
  N      -5.704808     -5.160368      3.103116
  Mo     -3.861888     -4.551396      3.694814
  N      -3.269462     -5.366039      5.428118
  C      -3.534386     -6.798494      5.489342
  C      -3.225480     -7.481801      4.141661
  H      -4.595317     -6.974675      5.743464
  H      -2.944689     -7.293915      6.278644
  H      -3.930158     -8.303568      3.948395
  H      -2.212861     -7.910269      4.146585
  H      -6.485506     -6.712540      1.830804
  H      -5.952033     -7.281053      3.420718
  H      -4.206397     -6.234137      1.133958
  H      -4.283501     -7.922729      1.731644
  H      -0.887115     -4.781874      1.358616
  H      -2.305279     -5.345313      0.467476
  H      -1.254247     -6.221301      3.184673
  H      -1.694810     -7.230601      1.777396
  C      -0.833029      2.524978      2.880262
  C      -2.248463      2.907799      2.451710
  C      -3.323361      2.443779      3.423512
  O      -3.276574      1.011258      3.622537
  C      -3.940987      0.266471      2.691202
  O      -4.615430      0.736611      1.780614
  N      -3.778467     -1.062577      2.954024
  C      -4.130023     -2.053627      1.959502
  C      -2.980253     -2.839452      1.265896
  C      -3.487134     -3.207323     -0.173187
  C      -2.402529     -3.099951     -1.247337
  C      -1.858519     -1.661347     -1.355079
  C      -1.815858     -0.961330      0.021304
  C      -1.698854     -1.988126      1.150838
  C      -8.082137      0.263383     10.094887
  C      -8.484249     -0.947048      9.251724
  C      -7.261178     -1.695719      8.759885
  O      -7.700464     -2.859531      8.013874
  C      -6.852058     -3.282725      7.031206
  O      -5.750694     -2.777263      6.818052
  N      -7.403623     -4.300737      6.326505
  C      -6.645555     -5.029369      5.321710
  C      -6.922985     -4.698300      3.834820
  C      -8.233459     -5.380947      3.382296
  C      -8.805521     -4.735501      2.122303
  C      -9.290120     -3.299671      2.429159
  C      -8.533097     -2.696044      3.627811
  C      -7.076656     -3.166329      3.628395
  C      -4.387273      3.226199      7.433733
  C      -4.608002      1.795125      6.945955
  C      -3.313150      1.007022      6.927711
  O      -3.623186     -0.341474      6.517936
  C      -2.540542     -1.117850      6.221870
  O      -1.387780     -0.698326      6.151696
  N      -2.923166     -2.408326      6.020303
  C      -1.937709     -3.419158      5.683288
  C      -2.213387     -4.812806      6.283741
  C      -2.659495     -4.730667      7.759148
  C      -1.482390     -4.378204      8.672593
  C      -0.428373     -5.509943      8.698398
  C      -0.540791     -6.419634      7.462383
  C      -0.869668     -5.621019      6.198844
  H      -0.575807      2.967892      3.854657
  H      -0.092171      2.871694      2.145998
  H      -0.732506      1.433889      2.970676
  H      -2.472997      2.490341      1.457767
  H      -2.339400      4.003217      2.359876
  H      -4.324116      2.726114      3.068739
  H      -3.163264      2.858607      4.429186
  H      -3.084753     -1.305394      3.656684
  H      -4.729486     -1.511309      1.217617
  H      -4.818157     -2.802598      2.401941
  H      -3.929606     -4.215720     -0.152034
  H      -4.309772     -2.530386     -0.451647
  H      -2.803574     -3.427454     -2.219246
  H      -1.575500     -3.788072     -1.012038
  H      -0.849718     -1.689637     -1.796147
  H      -2.485540     -1.076852     -2.046444
  H      -2.735245     -0.373585      0.171743
  H      -0.983266     -0.242466      0.065694
  H      -0.843358     -2.654845      0.956895
  H      -1.490962     -1.501154      2.114302
  H      -7.461637      0.963389      9.514597
  H      -7.503080     -0.042039     10.979374
  H      -8.967229      0.811180     10.445802
  H      -9.079727     -0.625164      8.382778
  H      -9.117729     -1.628012      9.842083
  H      -6.639380     -2.039993      9.602877
  H      -6.633403     -1.070111      8.110340
  H      -8.287919     -4.663253      6.668256
  H      -6.798642     -6.107049      5.492611
  H      -5.578727     -4.794905      5.484881
  H      -8.079897     -6.461410      3.255608
  H      -8.970111     -5.282356      4.199277
  H      -9.627138     -5.340909      1.710855
  H      -8.018021     -4.713175      1.351305
  H      -9.143087     -2.663405      1.542409
  H     -10.371702     -3.302514      2.637352
  H      -9.017787     -2.982030      4.574043
  H      -8.570429     -1.596945      3.584852
  H      -6.479806     -2.615696      4.370738
  H      -6.657771     -2.933598      2.640597
  H      -5.327560      3.794400      7.429074
  H      -3.670311      3.760884      6.791817
  H      -3.989373      3.241476      8.459667
  H      -5.337787      1.280852      7.592067
  H      -5.026143      1.800487      5.926648
  H      -2.840352      0.976421      7.923942
  H      -2.586280      1.440707      6.225667
  H      -3.913227     -2.646750      6.140532
  H      -0.964018     -3.024706      6.001236
  H      -1.885039     -3.578870      4.576138
  H      -3.473824     -4.000086      7.857125
  H      -3.082258     -5.707052      8.048437
  H      -1.026337     -3.444820      8.305464
  H      -1.838479     -4.162805      9.691018
  H      -0.549838     -6.120545      9.606555
  H       0.582160     -5.074953      8.747725
  H      -1.318739     -7.179764      7.640257
  H       0.396979     -6.978287      7.316662
  H      -0.903734     -6.286616      5.324395
  H      -0.038653     -4.922061      6.006548
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.857450076211
  N      -2.775154     -4.062681      2.055363
  C      -1.987166     -5.113791      1.421324
  C      -1.991694     -6.352523      2.307777
  N      -3.311440     -6.518475      2.983075
  C      -4.395068     -6.889878      2.027610
  C      -5.743408     -6.570313      2.649947
  N      -5.711730     -5.185816      3.129624
  Mo     -3.858546     -4.567280      3.661370
  N      -3.237655     -5.352687      5.393513
  C      -3.500996     -6.786104      5.474341
  C      -3.204056     -7.483813      4.131895
  H      -4.558400     -6.960722      5.743208
  H      -2.900773     -7.270818      6.262459
  H      -3.899302     -8.318475      3.960026
  H      -2.185572     -7.897802      4.128411
  H      -6.515648     -6.741397      1.874340
  H      -5.956657     -7.305672      3.456908
  H      -4.255015     -6.271861      1.130774
  H      -4.316303     -7.955426      1.744741
  H      -0.930995     -4.820131      1.260425
  H      -2.382119     -5.377212      0.419901
  H      -1.258485     -6.234962      3.115878
  H      -1.726818     -7.256601      1.725715
  C      -0.759941      2.457188      2.923495
  C      -2.168221      2.880020      2.508970
  C      -3.250997      2.415642      3.472359
  O      -3.225985      0.979861      3.650914
  C      -3.889713      0.259596      2.699230
  O      -4.538038      0.755001      1.782635
  N      -3.744217     -1.074861      2.936777
  C      -4.114486     -2.046067      1.930042
  C      -2.980011     -2.848296      1.230557
  C      -3.497146     -3.197637     -0.209854
  C      -2.413857     -3.098404     -1.286042
  C      -1.849508     -1.667014     -1.384717
  C      -1.788553     -0.978835     -0.002813
  C      -1.685545     -2.016667      1.117607
  C      -8.080391      0.300781     10.071139
  C      -8.491785     -0.905712      9.226680
  C      -7.275407     -1.683420      8.764157
  O      -7.723519     -2.837786      8.009709
  C      -6.858371     -3.285185      7.051703
  O      -5.739571     -2.808147      6.867461
  N      -7.406405     -4.308145      6.351635
  C      -6.648096     -5.038757      5.350959
  C      -6.922853     -4.709118      3.861189
  C      -8.241798     -5.379567      3.413954
  C      -8.815722     -4.725675      2.158993
  C      -9.284333     -3.285747      2.471779
  C      -8.510903     -2.689873      3.663997
  C      -7.059934     -3.176404      3.650983
  C      -4.514000      3.206398      7.449507
  C      -4.700420      1.781059      6.932199
  C      -3.403983      0.996672      6.980856
  O      -3.683955     -0.348562      6.541476
  C      -2.583913     -1.106247      6.263019
  O      -1.432611     -0.677452      6.260499
  N      -2.947694     -2.391028      5.993697
  C      -1.934923     -3.382382      5.675193
  C      -2.194820     -4.786472      6.257416
  C      -2.650721     -4.724763      7.730860
  C      -1.487972     -4.352181      8.654695
  C      -0.403607     -5.455256      8.673716
  C      -0.493019     -6.363840      7.435438
  C      -0.838307     -5.573645      6.171134
  H      -0.493641      2.863503      3.911263
  H      -0.013470      2.813310      2.199442
  H      -0.679731      1.362056      2.978465
  H      -2.403470      2.491693      1.505853
  H      -2.236549      3.979050      2.444247
  H      -4.246787      2.718111      3.120118
  H      -3.086418      2.813250      4.484231
  H      -3.082394     -1.345852      3.659834
  H      -4.699189     -1.481982      1.192978
  H      -4.819811     -2.782289      2.365859
  H      -3.955611     -4.198813     -0.196176
  H      -4.308852     -2.504185     -0.479542
  H      -2.821264     -3.413057     -2.259540
  H      -1.596336     -3.799920     -1.057023
  H      -0.844079     -1.706194     -1.832644
  H      -2.472232     -1.067963     -2.067544
  H      -2.696289     -0.375503      0.156158
  H      -0.942944     -0.275431      0.043663
  H      -0.841181     -2.695400      0.916426
  H      -1.469406     -1.541466      2.085017
  H      -7.432944      0.983415      9.499621
  H      -7.526197     -0.011526     10.969133
  H      -8.960019      0.870180     10.400810
  H      -9.061900     -0.575528      8.343906
  H      -9.152733     -1.568856      9.807150
  H      -6.680454     -2.039618      9.621567
  H      -6.619297     -1.072874      8.128189
  H      -8.301719     -4.657902      6.677214
  H      -6.803030     -6.116370      5.521910
  H      -5.581193     -4.808003      5.512178
  H      -8.097888     -6.460884      3.283403
  H      -8.974024     -5.277490      4.234492
  H      -9.645942     -5.321843      1.751389
  H      -8.032951     -4.708943      1.383020
  H      -9.139968     -2.650148      1.584110
  H     -10.363955     -3.279248      2.690033
  H      -8.989944     -2.971983      4.614080
  H      -8.537831     -1.590492      3.621722
  H      -6.448010     -2.630515      4.384421
  H      -6.648496     -2.952933      2.657703
  H      -5.454472      3.771801      7.396295
  H      -3.762559      3.751278      6.857437
  H      -4.177078      3.209757      8.497197
  H      -5.465078      1.256624      7.528015
  H      -5.058596      1.797214      5.890383
  H      -2.989307      0.960066      8.002518
  H      -2.639077      1.439088      6.326446
  H      -3.933120     -2.649025      6.113225
  H      -0.977319     -2.971999      6.019499
  H      -1.861290     -3.530130      4.569217
  H      -3.481217     -4.012205      7.828294
  H      -3.054208     -5.711695      8.011584
  H      -1.055068     -3.402453      8.301989
  H      -1.855843     -4.158918      9.673367
  H      -0.506173     -6.072124      9.579932
  H       0.594873     -4.993148      8.722740
  H      -1.253598     -7.142261      7.609796
  H       0.457381     -6.901188      7.290804
  H      -0.866255     -6.243048      5.299282
  H      -0.019468     -4.862248      5.972272
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.860333954764
  N      -2.791856     -4.081052      2.013358
  C      -2.034949     -5.142943      1.357018
  C      -2.016839     -6.376588      2.249690
  N      -3.319533     -6.540180      2.959093
  C      -4.427642     -6.922302      2.036161
  C      -5.761877     -6.598156      2.688206
  N      -5.718463     -5.212083      3.163681
  Mo     -3.854026     -4.587321      3.631348
  N      -3.198435     -5.347263      5.358694
  C      -3.460575     -6.781548      5.456339
  C      -3.179874     -7.490319      4.117010
  H      -4.513496     -6.954974      5.742814
  H      -2.847744     -7.258514      6.239480
  H      -3.865933     -8.336814      3.966799
  H      -2.155927     -7.889812      4.100429
  H      -6.549376     -6.771042      1.928675
  H      -5.959397     -7.330875      3.501488
  H      -4.311563     -6.313599      1.129609
  H      -4.354469     -7.990529      1.762142
  H      -0.982945     -4.858771      1.156827
  H      -2.467868     -5.406499      0.371517
  H      -1.264613     -6.251754      3.039408
  H      -1.764493     -7.283716      1.666874
  C      -0.700304      2.412907      2.975468
  C      -2.107487      2.864644      2.588406
  C      -3.188018      2.382579      3.546182
  O      -3.170944      0.942875      3.693375
  C      -3.829300      0.248907      2.718450
  O      -4.468604      0.770693      1.809808
  N      -3.703806     -1.090745      2.930734
  C      -4.097572     -2.038114      1.911131
  C      -2.982498     -2.856068      1.199755
  C      -3.512829     -3.180530     -0.241582
  C      -2.432498     -3.089393     -1.321275
  C      -1.844835     -1.666552     -1.407953
  C      -1.762653     -0.994562     -0.018875
  C      -1.674323     -2.045867      1.089763
  C      -8.100835      0.397882      9.960855
  C      -8.509340     -0.830116      9.146668
  C      -7.293343     -1.635945      8.733909
  O      -7.738588     -2.804189      7.999915
  C      -6.855100     -3.287748      7.076627
  O      -5.735819     -2.813359      6.890977
  N      -7.398994     -4.321678      6.389345
  C      -6.643091     -5.054357      5.389975
  C      -6.920032     -4.722799      3.899621
  C      -8.248860     -5.379108      3.459448
  C      -8.825619     -4.714406      2.211379
  C      -9.276632     -3.270816      2.532797
  C      -8.485454     -2.685501      3.718704
  C      -7.040514     -3.188811      3.690615
  C      -4.648863      3.162951      7.471821
  C      -4.793853      1.742486      6.928834
  C      -3.496652      0.966686      7.044926
  O      -3.738790     -0.375418      6.575282
  C      -2.619265     -1.108975      6.311596
  O      -1.474444     -0.667523      6.366862
  N      -2.958982     -2.385246      5.972584
  C      -1.922498     -3.356290      5.664932
  C      -2.165102     -4.770868      6.228208
  C      -2.624303     -4.730693      7.701525
  C      -1.472068     -4.343472      8.632244
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  C      -0.433764     -6.323629      7.395482
  C      -0.797722     -5.538367      6.133386
  H      -0.423415      2.775620      3.977106
  H       0.043885      2.792259      2.260927
  H      -0.628922      1.315789      2.983760
  H      -2.355419      2.511556      1.575536
  H      -2.163766      3.965878      2.560004
  H      -4.183543      2.698780      3.205253
  H      -3.016783      2.756756      4.565793
  H      -3.078020     -1.391552      3.674045
  H      -4.667879     -1.449430      1.182300
  H      -4.818253     -2.763913      2.338248
  H      -3.990392     -4.172607     -0.237090
  H      -4.311270     -2.467171     -0.498783
  H      -2.848601     -3.387400     -2.296294
  H      -1.626157     -3.806831     -1.102307
  H      -0.843682     -1.717219     -1.864192
  H      -2.462579     -1.049843     -2.079511
  H      -2.656862     -0.374537      0.151714
  H      -0.902938     -0.308638      0.030781
  H      -0.842100     -2.736643      0.879086
  H      -1.449156     -1.584558      2.061904
  H      -7.433857      1.054615      9.381446
  H      -7.568581      0.108561     10.879582
  H      -8.979997      0.987472     10.254193
  H      -9.056982     -0.521324      8.242172
  H      -9.190643     -1.466614      9.733390
  H      -6.722612     -1.975980      9.614114
  H      -6.614787     -1.050681      8.097603
  H      -8.308194     -4.652120      6.695485
  H      -6.798667     -6.132333      5.558802
  H      -5.575738     -4.826721      5.547875
  H      -8.115754     -6.461031      3.323074
  H      -8.975013     -5.274102      4.284979
  H      -9.665281     -5.299841      1.807743
  H      -8.048513     -4.702714      1.429620
  H      -9.135598     -2.634456      1.645175
  H     -10.353805     -3.254515      2.762330
  H      -8.958458     -2.964940      4.672382
  H      -8.501164     -1.585881      3.678836
  H      -6.413963     -2.650429      4.417310
  H      -6.636050     -2.970327      2.693155
  H      -5.589126      3.722070      7.370355
  H      -3.869054      3.719860      6.929778
  H      -4.372957      3.157003      8.537210
  H      -5.588157      1.205696      7.472639
  H      -5.091073      1.767826      5.868218
  H      -3.142370      0.922484      8.088879
  H      -2.697817      1.421931      6.442275
  H      -3.937903     -2.666173      6.093211
  H      -0.979001     -2.931811      6.030055
  H      -1.831945     -3.490525      4.560852
  H      -3.468530     -4.034739      7.802494
  H      -3.010179     -5.726920      7.973643
  H      -1.062044     -3.377909      8.295698
  H      -1.846872     -4.175155      9.652778
  H      -0.440888     -6.043843      9.540678
  H       0.626650     -4.932826      8.682903
  H      -1.178950     -7.117443      7.566713
  H       0.526579     -6.842061      7.247345
  H      -0.823279     -6.209255      5.262239
  H       0.008939     -4.815115      5.927745
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.862854065995
  N      -2.813453     -4.089392      1.972014
  C      -2.079558     -5.159671      1.300096
  C      -2.036142     -6.385812      2.201170
  N      -3.323242     -6.551141      2.939634
  C      -4.450078     -6.953756      2.048346
  C      -5.773086     -6.628460      2.724267
  N      -5.726746     -5.238052      3.188502
  Mo     -3.857613     -4.598288      3.598960
  N      -3.171533     -5.325887      5.326070
  C      -3.426008     -6.761802      5.441842
  C      -3.151271     -7.482586      4.108665
  H      -4.474961     -6.938635      5.740733
  H      -2.802550     -7.227684      6.223299
  H      -3.822447     -8.344370      3.978802
  H      -2.120061     -7.862047      4.084007
  H      -6.572702     -6.810878      1.979993
  H      -5.952885     -7.354768      3.547233
  H      -4.359091     -6.358876      1.129569
  H      -4.376067     -8.025493      1.788841
  H      -1.033515     -4.879966      1.065543
  H      -2.543176     -5.427875      0.329851
  H      -1.269276     -6.248017      2.975129
  H      -1.789628     -7.296369      1.621337
  C      -0.614760      2.319531      3.022635
  C      -2.005447      2.819940      2.635584
  C      -3.106333      2.355756      3.579078
  O      -3.128622      0.914913      3.715888
  C      -3.782543      0.245435      2.720820
  O      -4.380786      0.791195      1.798006
  N      -3.684401     -1.098355      2.915925
  C      -4.092007     -2.025512      1.884003
  C      -2.991516     -2.857363      1.165885
  C      -3.529899     -3.166033     -0.275364
  C      -2.450299     -3.085950     -1.356251
  C      -1.844018     -1.670726     -1.437941
  C      -1.746063     -1.007558     -0.045424
  C      -1.671935     -2.065641      1.057721
  C      -8.095644      0.397990      9.966167
  C      -8.514718     -0.815260      9.135758
  C      -7.311234     -1.656139      8.757434
  O      -7.767519     -2.804599      7.999712
  C      -6.869317     -3.307230      7.101137
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  N      -7.409525     -4.341038      6.410972
  C      -6.649288     -5.071696      5.414300
  C      -6.922950     -4.737817      3.922767
  C      -8.258951     -5.380552      3.483051
  C      -8.830133     -4.707114      2.236986
  C      -9.265402     -3.259369      2.561115
  C      -8.464770     -2.682777      3.745044
  C      -7.025887     -3.202841      3.713578
  C      -4.746342      3.160700      7.468864
  C      -4.864147      1.745842      6.905189
  C      -3.578255      0.964360      7.089127
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  O      -1.524164     -0.646899      6.453492
  N      -2.983847     -2.356696      5.945159
  C      -1.927505     -3.311876      5.654775
  C      -2.154137     -4.734167      6.204431
  C      -2.623717     -4.709022      7.674948
  C      -1.486802     -4.305073      8.616889
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  C      -0.401141     -6.258093      7.375385
  C      -0.775706     -5.481587      6.110830
  H      -0.336349      2.648998      4.035251
  H       0.145420      2.695750      2.323386
  H      -0.573157      1.221098      3.003630
  H      -2.257316      2.491880      1.615439
  H      -2.028326      3.922707      2.626268
  H      -4.090447      2.700526      3.232391
  H      -2.935001      2.717039      4.603209
  H      -3.104461     -1.424364      3.685520
  H      -4.646347     -1.416355      1.159867
  H      -4.826240     -2.743977      2.300345
  H      -4.022873     -4.150472     -0.274751
  H      -4.316611     -2.437392     -0.526246
  H      -2.871554     -3.374421     -2.331918
  H      -1.653609     -3.815269     -1.141140
  H      -0.846102     -1.731891     -1.899949
  H      -2.457097     -1.042213     -2.102810
  H      -2.628533     -0.372701      0.131505
  H      -0.874490     -0.336941      0.005086
  H      -0.849417     -2.766600      0.842656
  H      -1.441498     -1.612151      2.032434
  H      -7.391994      1.036268      9.409872
  H      -7.600677      0.091334     10.900016
  H      -8.965715      1.012561     10.234212
  H      -9.024199     -0.487940      8.215562
  H      -9.233210     -1.432322      9.698421
  H      -6.780217     -2.019398      9.653114
  H      -6.594483     -1.088323      8.148003
  H      -8.332486     -4.654860      6.692136
  H      -6.801237     -6.150830      5.579055
  H      -5.583256     -4.841570      5.574965
  H      -8.136136     -6.463242      3.343559
  H      -8.983864     -5.270827      4.309053
  H      -9.676515     -5.282369      1.832840
  H      -8.053585     -4.702175      1.454552
  H      -9.121467     -2.623860      1.673360
  H     -10.341582     -3.232569      2.794378
  H      -8.938904     -2.957247      4.699450
  H      -8.468379     -1.583093      3.705196
  H      -6.390936     -2.671887      4.438420
  H      -6.620345     -2.989058      2.715302
  H      -5.677816      3.723898      7.319585
  H      -3.935807      3.719755      6.976459
  H      -4.531150      3.144747      8.548073
  H      -5.690363      1.206991      7.396493
  H      -5.099770      1.782157      5.829551
  H      -3.285298      0.909066      8.151474
  H      -2.744049      1.422489      6.539058
  H      -3.956670     -2.656960      6.065077
  H      -0.998064     -2.874518      6.040385
  H      -1.816409     -3.436288      4.553942
  H      -3.481143     -4.028673      7.772005
  H      -2.994578     -5.712446      7.940960
  H      -1.097776     -3.325691      8.295802
  H      -1.872989     -4.158486      9.636515
  H      -0.411814     -5.981710      9.520067
  H       0.625958     -4.843442      8.662386
  H      -1.133334     -7.064765      7.542280
  H       0.568764     -6.759457      7.230909
  H      -0.794005     -6.156113      5.241818
  H       0.019832     -4.747124      5.901573
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.865143533133
  N      -2.844524     -4.102524      1.924867
  C      -2.135377     -5.181156      1.236375
  C      -2.062391     -6.399589      2.144909
  N      -3.329282     -6.565897      2.918702
  C      -4.477691     -6.990637      2.066459
  C      -5.785259     -6.665343      2.773531
  N      -5.735975     -5.269467      3.222321
  Mo     -3.862862     -4.612871      3.565823
  N      -3.136791     -5.307018      5.289220
  C      -3.383398     -6.743953      5.424705
  C      -3.118885     -7.477385      4.097590
  H      -4.427416     -6.923575      5.739081
  H      -2.747475     -7.199206      6.202381
  H      -3.774202     -8.354676      3.991668
  H      -2.080615     -7.835569      4.060301
  H      -6.601295     -6.860768      2.050925
  H      -5.939370     -7.382458      3.609454
  H      -4.418334     -6.410161      1.135317
  H      -4.402610     -8.065659      1.821403
  H      -1.097162     -4.905567      0.965193
  H      -2.631192     -5.455193      0.283726
  H      -1.277404     -6.249288      2.898439
  H      -1.825167     -7.313794      1.567134
  C      -0.541367      2.210685      3.111047
  C      -1.912677      2.770739      2.736507
  C      -3.033911      2.310989      3.657999
  O      -3.094502      0.868480      3.761997
  C      -3.737102      0.234841      2.736421
  O      -4.299404      0.812852      1.810267
  N      -3.670674     -1.113651      2.906243
  C      -4.093316     -2.016314      1.859351
  C      -3.008727     -2.860746      1.130440
  C      -3.554519     -3.147696     -0.311663
  C      -2.474045     -3.077595     -1.392260
  C      -1.845936     -1.671394     -1.464271
  C      -1.732988     -1.021392     -0.066458
  C      -1.676691     -2.089227      1.028191
  C      -8.112846      0.488126      9.854358
  C      -8.526865     -0.745870      9.052772
  C      -7.324592     -1.608537      8.722064
  O      -7.777617     -2.770313      7.982796
  C      -6.867288     -3.305748      7.116145
  O      -5.725470     -2.872714      6.970640
  N      -7.404032     -4.354277      6.445339
  C      -6.645141     -5.089709      5.452102
  C      -6.923115     -4.758247      3.960174
  C      -8.267123     -5.388933      3.527134
  C      -8.835081     -4.711450      2.281651
  C      -9.253955     -3.258442      2.603489
  C      -8.442156     -2.686147      3.781981
  C      -7.009683     -3.223136      3.747472
  C      -4.868790      3.118912      7.525519
  C      -4.948075      1.718533      6.920634
  C      -3.669156      0.938706      7.153805
  O      -3.852341     -0.388014      6.617895
  C      -2.705151     -1.082017      6.372271
  O      -1.575171     -0.630329      6.530139
  N      -3.000230     -2.335570      5.914274
  C      -1.923434     -3.271085      5.632734
  C      -2.128876     -4.701031      6.169719
  C      -2.596483     -4.691174      7.641279
  C      -1.466713     -4.273978      8.585638
  C      -0.304908     -5.296495      8.572225
  C      -0.347138     -6.198986      7.328889
  C      -0.740469     -5.428308      6.066177
  H      -0.261669      2.484385      4.139829
  H       0.235672      2.595067      2.435098
  H      -0.532090      1.113433      3.041374
  H      -2.169160      2.488924      1.703885
  H      -1.898772      3.873253      2.768139
  H      -4.005658      2.689186      3.311009
  H      -2.863817      2.643496      4.692047
  H      -3.141135     -1.467148      3.700309
  H      -4.632450     -1.385614      1.142435
  H      -4.838996     -2.729319      2.263615
  H      -4.064476     -4.123488     -0.317788
  H      -4.327850     -2.402177     -0.555194
  H      -2.899599     -3.352868     -2.369894
  H      -1.689060     -3.820918     -1.181971
  H      -0.850817     -1.743920     -1.930698
  H      -2.451696     -1.027960     -2.121547
  H      -2.602384     -0.370946      0.117690
  H      -0.848555     -0.368112     -0.011586
  H      -0.864787     -2.800706      0.807750
  H      -1.441863     -1.646880      2.007023
  H      -7.393824      1.104140      9.292536
  H      -7.637495      0.205970     10.805960
  H      -8.982573      1.117122     10.087873
  H      -9.015489     -0.441965      8.113348
  H      -9.262033     -1.339412      9.619195
  H      -6.816690     -1.955008      9.637567
  H      -6.589259     -1.063704      8.113885
  H      -8.339511     -4.646661      6.707624
  H      -6.793260     -6.169184      5.618092
  H      -5.580584     -4.856412      5.611052
  H      -8.154790     -6.472839      3.387959
  H      -8.988561     -5.271416      4.355085
  H      -9.688751     -5.278112      1.880745
  H      -8.060511     -4.716413      1.497197
  H      -9.108420     -2.627237      1.712908
  H     -10.328649     -3.220030      2.841982
  H      -8.916280     -2.951246      4.738938
  H      -8.433062     -1.586689      3.737578
  H      -6.365981     -2.697847      4.468924
  H      -6.603805     -3.016394      2.747776
  H      -5.794512      3.681467      7.341794
  H      -4.036873      3.693950      7.090640
  H      -4.710861      3.076709      8.613913
  H      -5.796469      1.163405      7.352475
  H      -5.125552      1.781808      5.835188
  H      -3.431976      0.859514      8.228495
  H      -2.809618      1.412704      6.658516
  H      -3.963760     -2.662520      6.043311
  H      -1.006487     -2.820433      6.032602
  H      -1.797761     -3.384638      4.534375
  H      -3.464444     -4.024932      7.742231
  H      -2.952125     -5.700900      7.903782
  H      -1.100101     -3.281599      8.278502
  H      -1.855390     -4.150045      9.607346
  H      -0.343509     -5.927936      9.473365
  H       0.658460     -4.763854      8.608566
  H      -1.066598     -7.016922      7.496189
  H       0.630027     -6.684654      7.179949
  H      -0.758030     -6.103908      5.197795
  H       0.042835     -4.682777      5.849818
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.867230007066
  N      -2.877682     -4.107511      1.877331
  C      -2.190665     -5.193922      1.175923
  C      -2.087561     -6.403752      2.091745
  N      -3.333541     -6.570296      2.899631
  C      -4.500578     -7.018754      2.086171
  C      -5.792756     -6.694840      2.823087
  N      -5.743255     -5.292782      3.253167
  Mo     -3.870017     -4.616709      3.532501
  N      -3.106282     -5.275544      5.253142
  C      -3.344547     -6.713125      5.407769
  C      -3.085590     -7.460069      4.088237
  H      -4.384739     -6.895513      5.733353
  H      -2.699590     -7.157818      6.184146
  H      -3.723044     -8.353099      4.005758
  H      -2.040325     -7.795565      4.040114
  H      -6.624698     -6.906314      2.123838
  H      -5.918416     -7.400293      3.673264
  H      -4.472760     -6.452819      1.144092
  H      -4.422162     -8.096703      1.855445
  H      -1.161108     -4.921525      0.870865
  H      -2.715087     -5.476080      0.240917
  H      -1.285266     -6.240754      2.823951
  H      -1.859487     -7.321953      1.516840
  C      -0.430981      2.066777      3.176811
  C      -1.770484      2.700038      2.803770
  C      -2.922230      2.269665      3.701597
  O      -3.040286      0.829577      3.784175
  C      -3.674865      0.231010      2.732897
  O      -4.196517      0.839218      1.802223
  N      -3.652416     -1.120377      2.886319
  C      -4.095109     -1.999696      1.829153
  C      -3.028378     -2.859191      1.090858
  C      -3.584047     -3.129646     -0.349707
  C      -2.504447     -3.074682     -1.432041
  C      -1.853030     -1.679054     -1.501078
  C      -1.722963     -1.036479     -0.101120
  C      -1.684056     -2.108850      0.989739
  C      -8.175288      0.482965      9.860524
  C      -8.569109     -0.749229      9.046218
  C      -7.360942     -1.614788      8.744322
  O      -7.801596     -2.773587      7.992885
  C      -6.874678     -3.319993      7.151445
  O      -5.726602     -2.896120      7.028181
  N      -7.403751     -4.371683      6.479347
  C      -6.642146     -5.103113      5.485253
  C      -6.922097     -4.770587      3.993856
  C      -8.273522     -5.386670      3.563546
  C      -8.833220     -4.703205      2.317425
  C      -9.234929     -3.244908      2.636829
  C      -8.415414     -2.679435      3.813310
  C      -6.990228     -3.235015      3.780110
  C      -4.978353      3.107270      7.523358
  C      -5.015549      1.720365      6.884291
  C      -3.759605      0.930464      7.195820
  O      -3.907316     -0.385690      6.623162
  C      -2.745987     -1.060285      6.394442
  O      -1.626154     -0.602146      6.596056
  N      -3.015873     -2.299687      5.880146
  C      -1.921710     -3.219205      5.609122
  C      -2.110168     -4.654499      6.137253
  C      -2.582183     -4.655398      7.607682
  C      -1.463169     -4.225023      8.558630
  C      -0.280333     -5.223247      8.539886
  C      -0.308717     -6.126911      7.297623
  C      -0.712168     -5.363371      6.033533
  H      -0.154296      2.291080      4.218302
  H       0.371929      2.439248      2.524851
  H      -0.468567      0.973272      3.068646
  H      -2.027613      2.459244      1.761075
  H      -1.705598      3.799397      2.866791
  H      -3.873564      2.691079      3.347468
  H      -2.754118      2.579814      4.742733
  H      -3.177546     -1.497459      3.705271
  H      -4.617993     -1.349055      1.117869
  H      -4.852839     -2.705163      2.224573
  H      -4.110885     -4.096482     -0.357574
  H      -4.344475     -2.369141     -0.588456
  H      -2.935825     -3.340183     -2.409831
  H      -1.732013     -3.831832     -1.224725
  H      -0.861466     -1.766278     -1.972564
  H      -2.450857     -1.022927     -2.153041
  H      -2.578191     -0.369316      0.088784
  H      -0.825276     -0.401500     -0.046045
  H      -0.883492     -2.831921      0.765978
  H      -1.443599     -1.673467      1.970381
  H      -7.442590      1.100525      9.318903
  H      -7.724160      0.198965     10.823287
  H      -9.050809      1.111233     10.073384
  H      -9.032816     -0.443570      8.094729
  H      -9.319970     -1.342463      9.591925
  H      -6.877370     -1.964840      9.671480
  H      -6.609665     -1.072097      8.154084
  H      -8.351839     -4.645867      6.714321
  H      -6.785191     -6.183538      5.648773
  H      -5.579264     -4.864739      5.645676
  H      -8.172787     -6.471743      3.424015
  H      -8.993432     -5.261079      4.391639
  H      -9.693300     -5.259844      1.916237
  H      -8.057990     -4.718294      1.533700
  H      -9.083643     -2.617327      1.744636
  H     -10.308792     -3.193526      2.876557
  H      -8.893393     -2.935084      4.770922
  H      -8.391666     -1.580344      3.765580
  H      -6.339487     -2.717217      4.500882
  H      -6.581086     -3.034960      2.780422
  H      -5.886755      3.677157      7.284181
  H      -4.115350      3.688078      7.163585
  H      -4.901812      3.041427      8.619360
  H      -5.895330      1.160075      7.239020
  H      -5.110917      1.807354      5.790254
  H      -3.602366      0.828713      8.283180
  H      -2.864333      1.409757      6.774465
  H      -3.970508     -2.650681      6.012179
  H      -1.015858     -2.758200      6.022331
  H      -1.781315     -3.323171      4.512842
  H      -3.459664     -4.001512      7.707198
  H      -2.925425     -5.669947      7.867768
  H      -1.115547     -3.222115      8.264164
  H      -1.858439     -4.119656      9.579928
  H      -0.300762     -5.855199      9.441284
  H       0.671988     -4.670794      8.571363
  H      -1.018181     -6.953646      7.464005
  H       0.675015     -6.599556      7.150356
  H      -0.724367     -6.040698      5.166632
  H       0.061357     -4.608448      5.814378
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.868996580612
  N      -2.915649     -4.114063      1.830171
  C      -2.249077     -5.207107      1.117684
  C      -2.114052     -6.408702      2.040289
  N      -3.337499     -6.576308      2.882762
  C      -4.520533     -7.049952      2.107566
  C      -5.798386     -6.727985      2.871499
  N      -5.750783     -5.319884      3.282504
  Mo     -3.881133     -4.621899      3.499943
  N      -3.079258     -5.244303      5.217446
  C      -3.307980     -6.682064      5.391146
  C      -3.050853     -7.442561      4.080193
  H      -4.344929     -6.867865      5.725294
  H      -2.655710     -7.115326      6.168005
  H      -3.667632     -8.352046      4.021164
  H      -1.998415     -7.752818      4.021653
  H      -6.644254     -6.955481      2.194820
  H      -5.897210     -7.421716      3.734369
  H      -4.522331     -6.499285      1.156154
  H      -4.436570     -8.130583      1.891659
  H      -1.229508     -4.936686      0.779352
  H      -2.800497     -5.498524      0.201016
  H      -1.294117     -6.233062      2.749326
  H      -1.895163     -7.330663      1.468030
  C      -0.348331      1.904323      3.274961
  C      -1.647539      2.617210      2.903411
  C      -2.835583      2.215104      3.766967
  O      -3.012780      0.780713      3.818569
  C      -3.629129      0.220964      2.735771
  O      -4.092672      0.859721      1.794905
  N      -3.648538     -1.132203      2.868463
  C      -4.103890     -1.986979      1.798377
  C      -3.051354     -2.858442      1.052386
  C      -3.612694     -3.109890     -0.388755
  C      -2.531530     -3.067655     -1.470337
  C      -1.857402     -1.682643     -1.532564
  C      -1.715054     -1.049773     -0.129305
  C      -1.695423     -2.127881      0.956177
  C      -8.153651      0.534590      9.799326
  C      -8.552405     -0.705017      8.998964
  C      -7.355081     -1.598730      8.738567
  O      -7.801684     -2.758318      7.992501
  C      -6.866696     -3.331719      7.178910
  O      -5.709692     -2.927691      7.073184
  N      -7.398203     -4.386276      6.512416
  C      -6.638174     -5.119130      5.518670
  C      -6.920179     -4.786097      4.028189
  C      -8.279819     -5.384367      3.600047
  C      -8.827233     -4.694283      2.352086
  C      -9.208881     -3.229996      2.668246
  C      -8.383584     -2.673325      3.845075
  C      -6.966849     -3.249723      3.817144
  C      -5.134114      3.064890      7.550429
  C      -5.116668      1.697966      6.868641
  C      -3.882994      0.902529      7.248114
  O      -3.983722     -0.398045      6.630604
  C      -2.804756     -1.043456      6.412158
  O      -1.698958     -0.575568      6.659783
  N      -3.041407     -2.268954      5.844798
  C      -1.926104     -3.167184      5.582356
  C      -2.093559     -4.607670      6.102705
  C      -2.565699     -4.620870      7.573254
  C      -1.455461     -4.175848      8.527725
  C      -0.250435     -5.147224      8.500321
  C      -0.267492     -6.052015      7.259009
  C      -0.685004     -5.295027      5.995550
  H      -0.084949      2.067047      4.331200
  H       0.485758      2.266398      2.657173
  H      -0.435053      0.819904      3.115653
  H      -1.896691      2.426735      1.848488
  H      -1.528862      3.708986      3.007418
  H      -3.761272      2.682190      3.401909
  H      -2.678829      2.496225      4.818078
  H      -3.229997     -1.529416      3.709776
  H      -4.610794     -1.318623      1.091695
  H      -4.872180     -2.686484      2.182860
  H      -4.156197     -4.067296     -0.402200
  H      -4.359890     -2.334946     -0.623799
  H      -2.965960     -3.321916     -2.449783
  H      -1.772200     -3.838438     -1.265151
  H      -0.868101     -1.783599     -2.006127
  H      -2.445157     -1.013271     -2.180260
  H      -2.557248     -0.367652      0.065238
  H      -0.805475     -0.432218     -0.070237
  H      -0.905370     -2.861638      0.729867
  H      -1.451322     -1.700895      1.939437
  H      -7.398683      1.129629      9.262962
  H      -7.728516      0.260356     10.776654
  H      -9.022250      1.181755      9.981810
  H      -8.989884     -0.408884      8.032112
  H      -9.325509     -1.274662      9.538690
  H      -6.901223     -1.945604      9.681717
  H      -6.579195     -1.079774      8.158681
  H      -8.359470     -4.634374      6.721652
  H      -6.777543     -6.199937      5.682799
  H      -5.577503     -4.876010      5.680823
  H      -8.193073     -6.470764      3.460907
  H      -8.998867     -5.248514      4.427277
  H      -9.693960     -5.239052      1.948953
  H      -8.049754     -4.721360      1.570840
  H      -9.047876     -2.606375      1.774946
  H     -10.282277     -3.162935      2.906161
  H      -8.868536     -2.918246      4.802136
  H      -8.342826     -1.574884      3.794320
  H      -6.311193     -2.742740      4.541774
  H      -6.550362     -3.054732      2.819357
  H      -6.026222      3.638476      7.263595
  H      -4.250751      3.659708      7.272292
  H      -5.137222      2.965414      8.646682
  H      -6.017605      1.124884      7.140334
  H      -5.130512      1.817802      5.773567
  H      -3.804907      0.769075      8.340687
  H      -2.961591      1.395764      6.906784
  H      -3.984217     -2.649345      5.978794
  H      -1.032703     -2.692917      6.007433
  H      -1.771147     -3.261296      4.487695
  H      -3.453680     -3.981686      7.674645
  H      -2.892998     -5.641143      7.831150
  H      -1.129822     -3.162427      8.244616
  H      -1.854028     -4.089590      9.549587
  H      -0.248855     -5.778932      9.402152
  H       0.689453     -4.573463      8.523720
  H      -0.965053     -6.888501      7.426714
  H       0.722849     -6.510184      7.110422
  H      -0.691416     -5.972419      5.128789
  H       0.076806     -4.528952      5.773938
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.870369727785
  N      -2.946669     -4.116164      1.792438
  C      -2.302263     -5.217965      1.072478
  C      -2.140463     -6.410930      2.002398
  N      -3.344300     -6.575495      2.874023
  C      -4.539326     -7.069405      2.129153
  C      -5.807328     -6.744162      2.908933
  N      -5.758150     -5.332057      3.306402
  Mo     -3.892398     -4.618252      3.474598
  N      -3.062133     -5.208666      5.191644
  C      -3.288941     -6.645394      5.381510
  C      -3.027407     -7.418855      4.079979
  H      -4.325694     -6.830507      5.716794
  H      -2.636519     -7.070481      6.163004
  H      -3.624016     -8.342998      4.040313
  H      -1.968575     -7.705265      4.016038
  H      -6.661665     -6.979024      2.245743
  H      -5.894068     -7.430198      3.778932
  H      -4.559920     -6.534748      1.169268
  H      -4.451919     -8.152872      1.929194
  H      -1.292434     -4.952853      0.702276
  H      -2.879380     -5.517870      0.174236
  H      -1.305469     -6.224216      2.690481
  H      -1.930757     -7.337448      1.434148
  C      -0.264287      1.763671      3.345548
  C      -1.521147      2.546955      2.970109
  C      -2.743375      2.179896      3.801759
  O      -2.974559      0.753629      3.833794
  C      -3.564709      0.220795      2.723241
  O      -3.980645      0.880665      1.774744
  N      -3.629185     -1.131956      2.846498
  C      -4.099006     -1.966472      1.767762
  C      -3.063535     -2.856202      1.018002
  C      -3.632364     -3.093755     -0.422323
  C      -2.551457     -3.074873     -1.505021
  C      -1.848942     -1.704317     -1.568711
  C      -1.690961     -1.074135     -0.165880
  C      -1.694016     -2.151037      0.920892
  C      -8.143177      0.514050      9.846142
  C      -8.547148     -0.707782      9.021555
  C      -7.363849     -1.626061      8.783402
  O      -7.816596     -2.767372      8.013158
  C      -6.872843     -3.353950      7.218881
  O      -5.705468     -2.973764      7.146223
  N      -7.406045     -4.399714      6.539172
  C      -6.642815     -5.129319      5.545023
  C      -6.920268     -4.789554      4.055814
  C      -8.284777     -5.369762      3.620722
  C      -8.813805     -4.669265      2.370663
  C      -9.179122     -3.201054      2.687521
  C      -8.355269     -2.656467      3.871191
  C      -6.946236     -3.251286      3.854896
  C      -5.286623      3.041990      7.509346
  C      -5.208059      1.689785      6.803112
  C      -4.006021      0.888959      7.264872
  O      -4.060281     -0.403823      6.626096
  C      -2.865100     -1.022378      6.423060
  O      -1.773761     -0.543184      6.707190
  N      -3.069255     -2.238367      5.818137
  C      -1.933995     -3.116498      5.568458
  C      -2.084177     -4.561792      6.079263
  C      -2.551440     -4.588245      7.551322
  C      -1.445405     -4.132602      8.506097
  C      -0.220004     -5.078187      8.463674
  C      -0.233140     -5.983615      7.222919
  C      -0.667133     -5.230351      5.963142
  H      -0.022678      1.871955      4.413937
  H       0.600806      2.112651      2.763783
  H      -0.393437      0.691297      3.139529
  H      -1.757766      2.394888      1.906188
  H      -1.353327      3.628978      3.104925
  H      -3.642277      2.686084      3.421363
  H      -2.600201      2.442566      4.859631
  H      -3.269877     -1.540272      3.710707
  H      -4.586143     -1.282574      1.061999
  H      -4.881046     -2.655175      2.143448
  H      -4.196836     -4.038782     -0.436796
  H      -4.362985     -2.302857     -0.657144
  H      -2.991509     -3.321019     -2.484118
  H      -1.808751     -3.861486     -1.299101
  H      -0.862933     -1.826032     -2.044496
  H      -2.423865     -1.023039     -2.215708
  H      -2.516906     -0.372946      0.030207
  H      -0.767464     -0.477416     -0.107117
  H      -0.917655     -2.900008      0.696305
  H      -1.443500     -1.727391      1.903782
  H      -7.361590      1.098465      9.337027
  H      -7.750684      0.219964     10.831427
  H      -9.002375      1.177991     10.012722
  H      -8.951700     -0.392189      8.046471
  H      -9.346961     -1.265865      9.533942
  H      -6.944154     -1.993252      9.734708
  H      -6.560994     -1.119514      8.230050
  H      -8.381541     -4.619099      6.712305
  H      -6.781000     -6.210907      5.705526
  H      -5.584232     -4.882704      5.714434
  H      -8.209161     -6.456775      3.478139
  H      -9.007524     -5.228414      4.443858
  H      -9.683873     -5.201857      1.958465
  H      -8.029573     -4.704134      1.596394
  H      -9.004730     -2.577623      1.796510
  H     -10.253214     -3.120841      2.918386
  H      -8.852264     -2.893990      4.824164
  H      -8.298668     -1.558664      3.821459
  H      -6.292122     -2.757833      4.590654
  H      -6.516379     -3.055265      2.862864
  H      -6.154481      3.619493      7.162218
  H      -4.385529      3.644733      7.318623
  H      -5.380350      2.918674      8.599357
  H      -6.125945      1.109387      6.989082
  H      -5.133629      1.831782      5.713213
  H      -4.011968      0.739685      8.358340
  H      -3.061479      1.385108      6.999935
  H      -3.998674     -2.648339      5.960366
  H      -1.054565     -2.630758      6.008934
  H      -1.761217     -3.199691      4.476623
  H      -3.447749     -3.962306      7.658900
  H      -2.863557     -5.613963      7.806189
  H      -1.141791     -3.109209      8.234851
  H      -1.842557     -4.066678      9.530119
  H      -0.192321     -5.709025      9.365773
  H       0.707650     -4.484302      8.473930
  H      -0.919811     -6.828323      7.394430
  H       0.761986     -6.429535      7.068531
  H      -0.670757     -5.905567      5.094496
  H       0.083756     -4.454136      5.739066
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.871399090968
  N      -2.980217     -4.116281      1.764798
  C      -2.359771     -5.224206      1.033794
  C      -2.171892     -6.412338      1.965320
  N      -3.354149     -6.576012      2.866921
  C      -4.561282     -7.087372      2.152072
  C      -5.819077     -6.758092      2.947156
  N      -5.766843     -5.342988      3.333188
  Mo     -3.905112     -4.616798      3.458682
  N      -3.046577     -5.184599      5.172005
  C      -3.270671     -6.621082      5.371414
  C      -3.004145     -7.400611      4.075699
  H      -4.306822     -6.807954      5.707056
  H      -2.617442     -7.040569      6.155519
  H      -3.577212     -8.340251      4.051283
  H      -1.938892     -7.659386      4.003451
  H      -6.681400     -6.997532      2.296064
  H      -5.896554     -7.438748      3.822020
  H      -4.599749     -6.568238      1.184512
  H      -4.471134     -8.173232      1.967225
  H      -1.360843     -4.964126      0.631914
  H      -2.963167     -5.528308      0.154197
  H      -1.320887     -6.218616      2.631391
  H      -1.973267     -7.341119      1.396898
  C      -0.212231      1.634765      3.442925
  C      -1.421008      2.476547      3.036925
  C      -2.683498      2.157495      3.828080
  O      -2.969764      0.741658      3.856298
  C      -3.530113      0.223472      2.723418
  O      -3.878309      0.892426      1.754275
  N      -3.624838     -1.128339      2.839180
  C      -4.099768     -1.946309      1.750584
  C      -3.077184     -2.849303      0.998239
  C      -3.647584     -3.067964     -0.444367
  C      -2.563933     -3.068609     -1.524721
  C      -1.833259     -1.712849     -1.582520
  C      -1.666979     -1.089268     -0.177836
  C      -1.695983     -2.166474      0.908157
  C      -8.089219      0.558292      9.806965
  C      -8.508460     -0.661849      8.987745
  C      -7.347945     -1.618864      8.794466
  O      -7.812470     -2.755310      8.023579
  C      -6.865630     -3.371307      7.255274
  O      -5.690457     -3.013878      7.197838
  N      -7.407650     -4.410614      6.571904
  C      -6.645489     -5.141801      5.577612
  C      -6.920175     -4.792548      4.089742
  C      -8.290535     -5.354055      3.649897
  C      -8.800982     -4.646295      2.396371
  C      -9.149317     -3.173811      2.711170
  C      -8.327404     -2.639416      3.900887
  C      -6.926080     -3.251962      3.899028
  C      -5.459923      2.982881      7.480267
  C      -5.318892      1.644571      6.757471
  C      -4.148495      0.841699      7.292163
  O      -4.148767     -0.441169      6.632136
  C      -2.934059     -1.022236      6.437518
  O      -1.859782     -0.517988      6.740345
  N      -3.099151     -2.230283      5.802035
  C      -1.940616     -3.080504      5.559966
  C      -2.069679     -4.531542      6.057439
  C      -2.520917     -4.575551      7.533856
  C      -1.412458     -4.109857      8.481446
  C      -0.165805     -5.026349      8.411776
  C      -0.184414     -5.931481      7.171065
  C      -0.644954     -5.180140      5.920233
  H      -0.009113      1.709959      4.522052
  H       0.688217      1.960461      2.902836
  H      -0.375908      0.573143      3.207241
  H      -1.630718      2.342705      1.965047
  H      -1.209775      3.548928      3.186487
  H      -3.549513      2.696674      3.417220
  H      -2.565341      2.417008      4.889705
  H      -3.317246     -1.541639      3.721748
  H      -4.569709     -1.250143      1.044972
  H      -4.893184     -2.626621      2.116163
  H      -4.233282     -3.999855     -0.465348
  H      -4.360047     -2.260337     -0.678465
  H      -3.006508     -3.302729     -2.505608
  H      -1.838967     -3.871524     -1.319068
  H      -0.848689     -1.853752     -2.055990
  H      -2.391970     -1.018394     -2.229763
  H      -2.478080     -0.370731      0.017543
  H      -0.731312     -0.512430     -0.113958
  H      -0.930902     -2.928555      0.688635
  H      -1.444872     -1.747241      1.892854
  H      -7.277872      1.112281      9.310759
  H      -7.731274      0.265802     10.805784
  H      -8.932038      1.249654      9.942695
  H      -8.876424     -0.347603      7.997841
  H      -9.338638     -1.188233      9.485218
  H      -6.968054     -1.987593      9.761826
  H      -6.513543     -1.143572      8.260235
  H      -8.396059     -4.594015      6.710668
  H      -6.786610     -6.223558      5.734964
  H      -5.587639     -4.895627      5.753358
  H      -8.227307     -6.441825      3.506982
  H      -9.016514     -5.204469      4.468703
  H      -9.674277     -5.167186      1.976268
  H      -8.010054     -4.690819      1.629430
  H      -8.961266     -2.552400      1.821540
  H     -10.223797     -3.079740      2.934779
  H      -8.836718     -2.867407      4.849824
  H      -8.255250     -1.542537      3.850412
  H      -6.276853     -2.771041      4.646997
  H      -6.480674     -3.053920      2.913890
  H      -6.303560      3.561337      7.079488
  H      -4.551447      3.594289      7.369472
  H      -5.634538      2.838421      8.557769
  H      -6.243531      1.054707      6.864639
  H      -5.165766      1.805647      5.678508
  H      -4.235482      0.672877      8.379378
  H      -3.189901      1.345639      7.104750
  H      -4.011068     -2.674706      5.952923
  H      -1.075954     -2.581721      6.015131
  H      -1.753042     -3.149439      4.470753
  H      -3.425491     -3.964707      7.655876
  H      -2.814080     -5.607597      7.785043
  H      -1.135525     -3.075940      8.222230
  H      -1.799415     -4.067711      9.510584
  H      -0.101784     -5.655611      9.313062
  H       0.747186     -4.410190      8.400083
  H      -0.857464     -6.785386      7.350932
  H       0.814423     -6.363756      7.002297
  H      -0.650904     -5.850698      5.047945
  H       0.092533     -4.392621      5.690501
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.872258658460
  N      -3.001787     -4.115808      1.744511
  C      -2.400448     -5.229762      1.007519
  C      -2.194140     -6.413365      1.940456
  N      -3.360246     -6.575638      2.863862
  C      -4.574943     -7.103407      2.171808
  C      -5.827475     -6.768059      2.972788
  N      -5.773620     -5.349942      3.346650
  Mo     -3.916417     -4.613827      3.445421
  N      -3.043824     -5.163117      5.160681
  C      -3.265454     -6.599825      5.365552
  C      -2.984763     -7.382284      4.075848
  H      -4.302951     -6.789676      5.694511
  H      -2.615827     -7.014287      6.155671
  H      -3.531643     -8.337871      4.061031
  H      -1.912985     -7.610952      4.001724
  H      -6.693219     -7.011526      2.327550
  H      -5.902806     -7.442987      3.852056
  H      -4.624634     -6.601274      1.195796
  H      -4.481661     -8.191693      2.003932
  H      -1.409907     -4.975069      0.582256
  H      -3.022783     -5.537197      0.142188
  H      -1.331771     -6.213460      2.589964
  H      -2.003424     -7.344162      1.372679
  C      -0.191241      1.573917      3.508843
  C      -1.375314      2.450159      3.101926
  C      -2.656800      2.142469      3.867354
  O      -2.966594      0.731601      3.876035
  C      -3.491688      0.226708      2.720469
  O      -3.816285      0.907373      1.751154
  N      -3.609145     -1.124000      2.826871
  C      -4.090855     -1.926461      1.730175
  C      -3.082160     -2.846014      0.978766
  C      -3.658053     -3.055847     -0.463077
  C      -2.575639     -3.085030     -1.544726
  C      -1.814468     -1.746505     -1.608219
  C      -1.637551     -1.117876     -0.207248
  C      -1.690738     -2.184662      0.887939
  C      -8.016776      0.525430      9.863628
  C      -8.455217     -0.652917      8.995082
  C      -7.342161     -1.672732      8.852705
  O      -7.824601     -2.771408      8.039204
  C      -6.873618     -3.414982      7.298347
  O      -5.683836     -3.105794      7.291552
  N      -7.427467     -4.427751      6.584799
  C      -6.660729     -5.156511      5.591619
  C      -6.922705     -4.792320      4.104375
  C      -8.296396     -5.334237      3.651251
  C      -8.781567     -4.617853      2.392718
  C      -9.115577     -3.142116      2.706508
  C      -8.301371     -2.619831      3.906815
  C      -6.907940     -3.249572      3.925041
  C      -5.537097      2.990317      7.386136
  C      -5.393850      1.632508      6.700740
  C      -4.244053      0.831345      7.281905
  O      -4.216962     -0.455639      6.630609
  C      -2.991463     -1.012026      6.433301
  O      -1.927620     -0.494381      6.748020
  N      -3.131991     -2.220321      5.788752
  C      -1.954450     -3.050642      5.564135
  C      -2.071688     -4.505931      6.048860
  C      -2.516591     -4.563770      7.526278
  C      -1.411672     -4.086302      8.472775
  C      -0.143501     -4.972229      8.384321
  C      -0.162334     -5.883539      7.148332
  C      -0.640949     -5.139168      5.900858
  H      -0.013842      1.610241      4.594455
  H       0.727498      1.900817      3.001159
  H      -0.367537      0.523611      3.234347
  H      -1.570577      2.342090      2.024427
  H      -1.143814      3.514425      3.276770
  H      -3.506611      2.700556      3.447723
  H      -2.552621      2.387259      4.934088
  H      -3.349425     -1.540915      3.723688
  H      -4.541329     -1.218861      1.023305
  H      -4.897144     -2.593693      2.087851
  H      -4.265639     -3.973798     -0.482037
  H      -4.351760     -2.232842     -0.700072
  H      -3.024865     -3.312262     -2.524245
  H      -1.869786     -3.904239     -1.337542
  H      -0.832476     -1.912311     -2.079117
  H      -2.355995     -1.043624     -2.261074
  H      -2.432741     -0.380264     -0.017833
  H      -0.689932     -0.560612     -0.144692
  H      -0.936439     -2.961076      0.680963
  H      -1.438773     -1.759554      1.870053
  H      -7.145505      1.038182      9.428905
  H      -7.739058      0.194529     10.875949
  H      -8.824294      1.263659      9.962412
  H      -8.742252     -0.300031      7.991442
  H      -9.343717     -1.137884      9.430141
  H      -7.040497     -2.075370      9.834077
  H      -6.452036     -1.240268      8.374772
  H      -8.428805     -4.566726      6.675844
  H      -6.809019     -6.238504      5.740553
  H      -5.604114     -4.914132      5.781297
  H      -8.245011     -6.422487      3.507122
  H      -9.029926     -5.177429      4.461983
  H      -9.655136     -5.126930      1.958934
  H      -7.979713     -4.670269      1.637662
  H      -8.910432     -2.521039      1.820388
  H     -10.191257     -3.035492      2.918542
  H      -8.826886     -2.839826      4.849049
  H      -8.213636     -1.523883      3.858222
  H      -6.268274     -2.779922      4.687518
  H      -6.443107     -3.049228      2.948887
  H      -6.368150      3.564664      6.954453
  H      -4.621437      3.591019      7.276638
  H      -5.732453      2.875897      8.463718
  H      -6.326643      1.053449      6.802012
  H      -5.215274      1.763120      5.621548
  H      -4.375781      0.666353      8.365297
  H      -3.279076      1.334818      7.130564
  H      -4.027313     -2.691196      5.958740
  H      -1.105987     -2.543926      6.040611
  H      -1.745633     -3.106827      4.479192
  H      -3.429594     -3.967283      7.655220
  H      -2.792966     -5.601078      7.774071
  H      -1.160942     -3.042763      8.226247
  H      -1.793944     -4.067025      9.504341
  H      -0.044937     -5.593682      9.287868
  H       0.752881     -4.332906      8.349658
  H      -0.823274     -6.745141      7.337326
  H       0.840403     -6.304089      6.972636
  H      -0.646196     -5.808763      5.027784
  H       0.086367     -4.343425      5.666022
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.872901838059
  N      -3.019608     -4.101900      1.735421
  C      -2.430722     -5.217834      0.991548
  C      -2.207963     -6.400078      1.921119
  N      -3.359098     -6.564976      2.862522
  C      -4.578822     -7.106535      2.189395
  C      -5.826603     -6.770692      2.997446
  N      -5.775530     -5.350598      3.362462
  Mo     -3.923635     -4.603248      3.443124
  N      -3.037954     -5.144120      5.157397
  C      -3.253196     -6.582288      5.361393
  C      -2.959908     -7.360400      4.073276
  H      -4.290692     -6.778415      5.685924
  H      -2.603995     -6.993281      6.153831
  H      -3.481241     -8.330499      4.062521
  H      -1.882809     -7.559825      3.996253
  H      -6.695450     -7.020204      2.358481
  H      -5.895383     -7.441372      3.880196
  H      -4.640943     -6.616425      1.207755
  H      -4.480567     -8.195901      2.032366
  H      -1.446679     -4.964500      0.550690
  H      -3.065842     -5.526073      0.135781
  H      -1.335890     -6.196555      2.556408
  H      -2.023556     -7.330458      1.350735
  C      -0.137009      1.475082      3.573642
  C      -1.284052      2.393677      3.153123
  C      -2.586656      2.126225      3.897931
  O      -2.944655      0.726448      3.898640
  C      -3.454808      0.236310      2.730039
  O      -3.736470      0.925333      1.753130
  N      -3.593956     -1.112959      2.826603
  C      -4.089107     -1.899303      1.724249
  C      -3.096210     -2.831344      0.968470
  C      -3.687295     -3.037698     -0.467557
  C      -2.615883     -3.090301     -1.559693
  C      -1.832148     -1.765515     -1.636118
  C      -1.638314     -1.128809     -0.241499
  C      -1.699508     -2.183411      0.864794
  C      -8.046073      0.500221      9.881892
  C      -8.475836     -0.662252      8.988028
  C      -7.377710     -1.701854      8.877866
  O      -7.852461     -2.789196      8.045019
  C      -6.893206     -3.439470      7.320293
  O      -5.700715     -3.141398      7.332973
  N      -7.443559     -4.448828      6.598615
  C      -6.668641     -5.175091      5.609309
  C      -6.922330     -4.795973      4.124614
  C      -8.296222     -5.327964      3.660798
  C      -8.766116     -4.604194      2.400702
  C      -9.096378     -3.128662      2.718249
  C      -8.289636     -2.615043      3.927209
  C      -6.899492     -3.251684      3.959396
  C      -5.566828      3.007898      7.295223
  C      -5.438796      1.628430      6.651609
  C      -4.318028      0.821209      7.280045
  O      -4.274745     -0.473086      6.643489
  C      -3.040505     -1.008134      6.441748
  O      -1.985685     -0.473234      6.756446
  N      -3.158689     -2.215984      5.789156
  C      -1.962550     -3.025489      5.576223
  C      -2.064943     -4.486496      6.044177
  C      -2.494868     -4.565131      7.525227
  C      -1.390892     -4.076989      8.467899
  C      -0.099141     -4.925406      8.347880
  C      -0.124237     -5.841447      7.115949
  C      -0.629382     -5.103638      5.875645
  H       0.017773      1.493645      4.663037
  H       0.802052      1.777703      3.088761
  H      -0.341480      0.434140      3.284104
  H      -1.466351      2.297984      2.072246
  H      -1.019344      3.448337      3.338024
  H      -3.411247      2.713699      3.468290
  H      -2.489826      2.363178      4.967059
  H      -3.368375     -1.536310      3.730047
  H      -4.527382     -1.180747      1.020821
  H      -4.904292     -2.555015      2.079577
  H      -4.311965     -3.944309     -0.477454
  H      -4.367725     -2.203115     -0.702235
  H      -3.079576     -3.312622     -2.533547
  H      -1.923303     -3.921727     -1.357771
  H      -0.855394     -1.951506     -2.110281
  H      -2.364446     -1.058444     -2.291966
  H      -2.421102     -0.377329     -0.053772
  H      -0.682476     -0.584810     -0.189307
  H      -0.952926     -2.969391      0.665841
  H      -1.441061     -1.749095      1.841412
  H      -7.148855      0.996875      9.483324
  H      -7.813105      0.155989     10.900925
  H      -8.840763      1.254989      9.956350
  H      -8.718881     -0.295741      7.977639
  H      -9.388861     -1.132804      9.386457
  H      -7.116563     -2.114061      9.866899
  H      -6.464810     -1.284607      8.430984
  H      -8.450633     -4.562863      6.655795
  H      -6.822684     -6.257527      5.748445
  H      -5.613672     -4.936265      5.811398
  H      -8.248815     -6.415998      3.513151
  H      -9.035675     -5.171077      4.466066
  H      -9.637251     -5.107211      1.955303
  H      -7.955965     -4.656524      1.654583
  H      -8.882420     -2.504360      1.836543
  H     -10.173033     -3.018553      2.923146
  H      -8.825422     -2.833331      4.864236
  H      -8.194866     -1.519437      3.882986
  H      -6.271093     -2.788723      4.734917
  H      -6.419880     -3.044629      2.991466
  H      -6.380413      3.584251      6.834097
  H      -4.638323      3.587663      7.181597
  H      -5.779530      2.929768      8.372550
  H      -6.385254      1.071314      6.748740
  H      -5.234255      1.724375      5.573434
  H      -4.492692      0.666677      8.358882
  H      -3.343821      1.315249      7.160810
  H      -4.039210     -2.709737      5.970971
  H      -1.129156     -2.512346      6.071955
  H      -1.736578     -3.066683      4.494922
  H      -3.417214     -3.987257      7.668751
  H      -2.750204     -5.609119      7.766453
  H      -1.172342     -3.022145      8.240437
  H      -1.762164     -4.089554      9.503532
  H       0.044892     -5.537956      9.251230
  H       0.775631     -4.259090      8.282858
  H      -0.769960     -6.712137      7.316948
  H       0.881765     -6.248183      6.926763
  H      -0.638956     -5.771656      5.001582
  H       0.085423     -4.299136      5.631761
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.873512225580
  N      -3.039708     -4.092527      1.727138
  C      -2.467349     -5.209702      0.972089
  C      -2.226962     -6.392929      1.894582
  N      -3.359621     -6.560564      2.857293
  C      -4.586449     -7.114359      2.207370
  C      -5.825958     -6.777778      3.027902
  N      -5.776291     -5.354955      3.380718
  Mo     -3.929234     -4.599702      3.442977
  N      -3.029854     -5.137203      5.154062
  C      -3.232230     -6.578314      5.353575
  C      -2.933824     -7.348163      4.063135
  H      -4.266537     -6.784451      5.681358
  H      -2.576140     -6.985590      6.142376
  H      -3.431058     -8.331199      4.055196
  H      -1.852870     -7.520395      3.978536
  H      -6.700668     -7.035612      2.400248
  H      -5.882106     -7.442012      3.916161
  H      -4.665692     -6.635296      1.221123
  H      -4.484021     -8.204512      2.059077
  H      -1.490779     -4.958479      0.513742
  H      -3.118476     -5.515610      0.127539
  H      -1.342634     -6.189244      2.512618
  H      -2.052615     -7.321929      1.318983
  C      -0.116177      1.402739      3.656352
  C      -1.234945      2.354812      3.233335
  C      -2.553310      2.106070      3.956036
  O      -2.940924      0.713742      3.935932
  C      -3.427306      0.240103      2.750221
  O      -3.687910      0.941674      1.776378
  N      -3.580064     -1.108648      2.831267
  C      -4.090322     -1.876980      1.722590
  C      -3.113499     -2.819883      0.961478
  C      -3.719089     -3.019930     -0.468824
  C      -2.659705     -3.089752     -1.572189
  C      -1.855134     -1.777661     -1.656984
  C      -1.644773     -1.138017     -0.266753
  C      -1.711832     -2.184785      0.846138
  C      -7.997521      0.535087      9.816377
  C      -8.440443     -0.633237      8.936137
  C      -7.374398     -1.710188      8.881803
  O      -7.851765     -2.793449      8.045539
  C      -6.891009     -3.467830      7.345123
  O      -5.692114     -3.199327      7.383856
  N      -7.447992     -4.470893      6.618935
  C      -6.671505     -5.197992      5.630799
  C      -6.915517     -4.796492      4.150138
  C      -8.295630     -5.303337      3.676186
  C      -8.742468     -4.567578      2.414542
  C      -9.051135     -3.088057      2.734528
  C      -8.247819     -2.591859      3.952880
  C      -6.868286     -3.251021      4.002334
  C      -5.663036      2.970315      7.223401
  C      -5.513134      1.585278      6.597428
  C      -4.405223      0.791279      7.265015
  O      -4.330777     -0.509445      6.643394
  C      -3.084566     -1.018087      6.444460
  O      -2.041477     -0.461852      6.760463
  N      -3.176516     -2.224966      5.783786
  C      -1.962433     -3.014184      5.584012
  C      -2.055435     -4.478973      6.037976
  C      -2.478902     -4.571447      7.520501
  C      -1.381165     -4.074090      8.466120
  C      -0.066531     -4.884172      8.321297
  C      -0.092033     -5.810344      7.097694
  C      -0.616395     -5.084769      5.858719
  H       0.018874      1.398799      4.748489
  H       0.837868      1.691517      3.192953
  H      -0.340274      0.371875      3.346293
  H      -1.403699      2.281143      2.148613
  H      -0.948923      3.399745      3.440159
  H      -3.359742      2.715790      3.523048
  H      -2.465347      2.327417      5.029083
  H      -3.382304     -1.541757      3.736565
  H      -4.517332     -1.146704      1.024492
  H      -4.914606     -2.521046      2.076256
  H      -4.359044     -3.915994     -0.470788
  H      -4.387440     -2.174247     -0.698224
  H      -3.138573     -3.303093     -2.540702
  H      -1.979297     -3.933213     -1.380238
  H      -0.883652     -1.980870     -2.134877
  H      -2.378935     -1.064682     -2.313204
  H      -2.415933     -0.374630     -0.077938
  H      -0.681655     -0.606365     -0.223630
  H      -0.972978     -2.978928      0.650938
  H      -1.445339     -1.745760      1.818722
  H      -7.073837      0.992687      9.431219
  H      -7.803345      0.206701     10.848571
  H      -8.768252      1.316997      9.852128
  H      -8.641463     -0.281698      7.911253
  H      -9.379899     -1.063850      9.317678
  H      -7.165228     -2.117049      9.885350
  H      -6.432363     -1.329432      8.464498
  H      -8.459609     -4.552044      6.643565
  H      -6.839712     -6.279817      5.755899
  H      -5.616045     -4.972757      5.845383
  H      -8.264819     -6.391612      3.525712
  H      -9.038905     -5.137252      4.476053
  H      -9.617285     -5.054234      1.958465
  H      -7.925592     -4.630383      1.676647
  H      -8.819508     -2.464045      1.857137
  H     -10.127578     -2.961077      2.930457
  H      -8.797351     -2.801940      4.883900
  H      -8.133722     -1.497884      3.913010
  H      -6.249551     -2.802400      4.793572
  H      -6.367655     -3.041235      3.045109
  H      -6.468318      3.537700      6.737212
  H      -4.734444      3.552728      7.124753
  H      -5.900801      2.902894      8.296187
  H      -6.459317      1.025357      6.675188
  H      -5.279853      1.671575      5.524413
  H      -4.613145      0.643724      8.338768
  H      -3.431567      1.291658      7.169915
  H      -4.044212     -2.739682      5.969165
  H      -1.143879     -2.496195      6.098834
  H      -1.718753     -3.041419      4.506493
  H      -3.409523     -4.008259      7.671107
  H      -2.719189     -5.619817      7.756797
  H      -1.193162     -3.008977      8.261404
  H      -1.746543     -4.120074      9.502876
  H       0.120216     -5.481925      9.226508
  H       0.784868     -4.191600      8.226167
  H      -0.723420     -6.688994      7.311349
  H       0.917811     -6.204492      6.902152
  H      -0.628127     -5.756034      4.987501
  H       0.088821     -4.274788      5.604629
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.874126821706
  N      -3.058365     -4.078610      1.725457
  C      -2.500825     -5.195090      0.957320
  C      -2.243133     -6.380996      1.870623
  N      -3.358914     -6.553280      2.851071
  C      -4.591496     -7.114776      2.219792
  C      -5.822704     -6.780832      3.053950
  N      -5.775026     -5.356170      3.398213
  Mo     -3.932805     -4.595510      3.448933
  N      -3.024761     -5.136801      5.156121
  C      -3.209619     -6.581829      5.346722
  C      -2.911582     -7.339411      4.049766
  H      -4.238648     -6.800417      5.682743
  H      -2.541807     -6.985680      6.127422
  H      -3.390889     -8.331532      4.040277
  H      -1.828438     -7.492134      3.957207
  H      -6.703560     -7.046232      2.438176
  H      -5.863919     -7.440342      3.946320
  H      -4.688041     -6.640594      1.232339
  H      -4.485360     -8.204796      2.073254
  H      -1.531583     -4.944307      0.483449
  H      -3.167199     -5.497370      0.123598
  H      -1.348066     -6.178333      2.473326
  H      -2.077279     -7.307410      1.288538
  C      -0.104111      1.329950      3.736864
  C      -1.189515      2.311983      3.295723
  C      -2.525537      2.095733      3.995408
  O      -2.948048      0.713244      3.966346
  C      -3.415489      0.249616      2.769004
  O      -3.647986      0.957132      1.792436
  N      -3.575172     -1.098857      2.838658
  C      -4.098136     -1.853636      1.725943
  C      -3.133470     -2.803922      0.961631
  C      -3.750680     -2.998307     -0.464028
  C      -2.703167     -3.071922     -1.578601
  C      -1.887264     -1.766337     -1.665744
  C      -1.663232     -1.129990     -0.276663
  C      -1.728982     -2.176445      0.836055
  C      -7.972371      0.533242      9.779861
  C      -8.412022     -0.633781      8.895565
  C      -7.378799     -1.744071      8.903506
  O      -7.851316     -2.824619      8.061465
  C      -6.886777     -3.519630      7.387204
  O      -5.684309     -3.272660      7.448730
  N      -7.448903     -4.509209      6.645365
  C      -6.671962     -5.230246      5.652255
  C      -6.904707     -4.796460      4.179090
  C      -8.291257     -5.271393      3.691101
  C      -8.712851     -4.514201      2.433249
  C      -8.994267     -3.031730      2.764486
  C      -8.194977     -2.563334      3.996125
  C      -6.828736     -3.249919      4.061074
  C      -5.730155      2.952128      7.077424
  C      -5.570465      1.547392      6.499454
  C      -4.465235      0.782872      7.205101
  O      -4.368101     -0.535415      6.623134
  C      -3.112847     -1.025213      6.429079
  O      -2.078820     -0.455079      6.749485
  N      -3.185184     -2.238034      5.775775
  C      -1.957223     -3.012700      5.593853
  C      -2.048284     -4.479474      6.037047
  C      -2.471945     -4.579262      7.519796
  C      -1.383270     -4.077068      8.473569
  C      -0.049038     -4.852460      8.310229
  C      -0.071387     -5.791360      7.097247
  C      -0.608358     -5.081472      5.854858
  H       0.010138      1.321800      4.831394
  H       0.865537      1.592636      3.290967
  H      -0.351520      0.305572      3.423202
  H      -1.340882      2.246672      2.207956
  H      -0.880315      3.348402      3.512015
  H      -3.309821      2.726187      3.551599
  H      -2.448132      2.311920      5.070094
  H      -3.398170     -1.541248      3.743402
  H      -4.515811     -1.113754      1.032503
  H      -4.930393     -2.486596      2.080082
  H      -4.398246     -3.888917     -0.460158
  H      -4.413662     -2.146304     -0.685347
  H      -3.195954     -3.274590     -2.542457
  H      -2.028521     -3.922998     -1.401331
  H      -0.920116     -1.977423     -2.148941
  H      -2.407976     -1.047608     -2.318046
  H      -2.427448     -0.360962     -0.082104
  H      -0.696129     -0.605061     -0.240838
  H      -0.995788     -2.974668      0.636743
  H      -1.452960     -1.739177      1.806949
  H      -7.017677      0.955201      9.430745
  H      -7.835461      0.214229     10.824037
  H      -8.718048      1.339773      9.770015
  H      -8.555115     -0.290412      7.858284
  H      -9.381090     -1.029128      9.239086
  H      -7.228278     -2.143070      9.920555
  H      -6.408219     -1.398384      8.523098
  H      -8.462864     -4.558193      6.637037
  H      -6.858306     -6.311104      5.755469
  H      -5.614856     -5.024665      5.880035
  H      -8.279455     -6.358636      3.529798
  H      -9.037711     -5.099417      4.486704
  H      -9.593148     -4.978206      1.964412
  H      -7.890831     -4.586335      1.702025
  H      -8.740905     -2.404271      1.895681
  H     -10.069879     -2.884550      2.950419
  H      -8.759293     -2.770049      4.919036
  H      -8.058281     -1.471597      3.968167
  H      -6.222126     -2.823180      4.873542
  H      -6.302382     -3.032612      3.118899
  H      -6.534696      3.499483      6.567491
  H      -4.802889      3.533936      6.963759
  H      -5.974681      2.920693      8.150243
  H      -6.515328      0.987219      6.587202
  H      -5.326884      1.599787      5.426683
  H      -4.688563      0.663702      8.279034
  H      -3.494917      1.288912      7.107482
  H      -4.044216     -2.765940      5.963972
  H      -1.153338     -2.492635      6.129059
  H      -1.694367     -3.027217      4.520460
  H      -3.408311     -4.025238      7.672261
  H      -2.704457     -5.630071      7.752027
  H      -1.220880     -3.003367      8.293969
  H      -1.747220     -4.156227      9.508799
  H       0.173487     -5.432814      9.218399
  H       0.780919     -4.138046      8.188499
  H      -0.690349     -6.676178      7.323517
  H       0.942334     -6.175046      6.900540
  H      -0.622467     -5.760777      4.990127
  H       0.091418     -4.270710      5.588223
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.874749757539
  N      -3.072175     -4.064005      1.733159
  C      -2.526521     -5.180467      0.954344
  C      -2.259019     -6.369550      1.859589
  N      -3.364039     -6.542436      2.850218
  C      -4.602274     -7.100405      2.228871
  C      -5.824655     -6.768860      3.076869
  N      -5.773727     -5.344288      3.420359
  Mo     -3.933187     -4.587258      3.464330
  N      -3.019026     -5.142133      5.164528
  C      -3.195442     -6.589503      5.346059
  C      -2.906610     -7.335568      4.040990
  H      -4.219860     -6.813748      5.692674
  H      -2.516987     -6.994349      6.116914
  H      -3.382077     -8.329481      4.026828
  H      -1.823496     -7.484740      3.940613
  H      -6.712635     -7.035585      2.472084
  H      -5.853263     -7.427581      3.970109
  H      -4.711552     -6.622122      1.244560
  H      -4.497490     -8.189575      2.075249
  H      -1.561887     -4.931163      0.470438
  H      -3.204368     -5.478068      0.128667
  H      -1.356352     -6.170890      2.452259
  H      -2.101013     -7.294147      1.272481
  C      -0.082985      1.311891      3.789907
  C      -1.156031      2.302699      3.338996
  C      -2.499152      2.097630      4.028077
  O      -2.934571      0.719039      3.992495
  C      -3.390467      0.262186      2.788003
  O      -3.618038      0.975953      1.815057
  N      -3.554441     -1.085998      2.848988
  C      -4.095446     -1.828035      1.735281
  C      -3.147154     -2.789851      0.967800
  C      -3.778229     -2.981659     -0.452222
  C      -2.744206     -3.065299     -1.577999
  C      -1.915023     -1.768089     -1.673205
  C      -1.673854     -1.130841     -0.287320
  C      -1.737858     -2.174965      0.827412
  C      -7.981698      0.560576      9.719099
  C      -8.400542     -0.610158      8.829259
  C      -7.399176     -1.746839      8.912163
  O      -7.859004     -2.833417      8.071336
  C      -6.887686     -3.538487      7.417477
  O      -5.684499     -3.303005      7.499574
  N      -7.447652     -4.530594      6.676052
  C      -6.671221     -5.250547      5.680798
  C      -6.892025     -4.786220      4.216109
  C      -8.282672     -5.230016      3.711975
  C      -8.680307     -4.446629      2.462238
  C      -8.936089     -2.963399      2.810929
  C      -8.143230     -2.527289      4.057955
  C      -6.789920     -3.239314      4.134383
  C      -5.831978      2.886131      6.944760
  C      -5.637215      1.471093      6.402657
  C      -4.544273      0.739059      7.159427
  O      -4.410553     -0.590271      6.609260
  C      -3.143001     -1.054775      6.431791
  O      -2.123854     -0.466484      6.764871
  N      -3.186441     -2.269265      5.778277
  C      -1.942901     -3.022581      5.609307
  C      -2.029861     -4.492952      6.037115
  C      -2.438161     -4.605258      7.524131
  C      -1.347657     -4.106519      8.477514
  C      -0.000022     -4.850994      8.279777
  C      -0.032327     -5.795383      7.072217
  C      -0.593355     -5.095217      5.834755
  H       0.022373      1.305235      4.885385
  H       0.892453      1.564064      3.350902
  H      -0.338129      0.289016      3.477706
  H      -1.298373      2.240375      2.249851
  H      -0.839946      3.336361      3.559021
  H      -3.275018      2.736205      3.581145
  H      -2.425981      2.310241      5.103585
  H      -3.390018     -1.538310      3.751257
  H      -4.501983     -1.077936      1.046437
  H      -4.938554     -2.445399      2.092460
  H      -4.435280     -3.865021     -0.438702
  H      -4.433842     -2.122547     -0.667832
  H      -3.251518     -3.260461     -2.535913
  H      -2.076036     -3.923715     -1.411888
  H      -0.953371     -1.990624     -2.162133
  H      -2.432065     -1.044971     -2.323499
  H      -2.429886     -0.355238     -0.087796
  H      -0.702124     -0.613738     -0.262436
  H      -1.013829     -2.979761      0.621489
  H      -1.447679     -1.739992      1.795234
  H      -6.997264      0.951595      9.419801
  H      -7.913668      0.256723     10.774498
  H      -8.703641      1.385813      9.653312
  H      -8.475010     -0.280452      7.780483
  H      -9.398038     -0.974498      9.121846
  H      -7.309962     -2.126928      9.943388
  H      -6.402613     -1.434700      8.571650
  H      -8.461874     -4.565368      6.649358
  H      -6.877891     -6.329220      5.764773
  H      -5.611916     -5.068274      5.920193
  H      -8.286710     -6.314878      3.533415
  H      -9.032707     -5.057772      4.504127
  H      -9.565463     -4.886824      1.979854
  H      -7.854379     -4.524248      1.736082
  H      -8.660111     -2.329550      1.953827
  H     -10.010703     -2.797227      2.986118
  H      -8.721283     -2.738118      4.971442
  H      -7.986865     -1.437914      4.048402
  H      -6.197370     -2.837999      4.969891
  H      -6.236959     -3.011226      3.209829
  H      -6.627726      3.412172      6.399694
  H      -4.908815      3.476934      6.844946
  H      -6.108741      2.874824      8.010048
  H      -6.577222      0.900618      6.473924
  H      -5.361042      1.505185      5.337259
  H      -4.798428      0.640049      8.228242
  H      -3.578469      1.256389      7.077724
  H      -4.037972     -2.811993      5.952988
  H      -1.154706     -2.499550      6.164604
  H      -1.662524     -3.020258      4.539737
  H      -3.376475     -4.058563      7.690968
  H      -2.663639     -5.659317      7.748765
  H      -1.207304     -3.025236      8.326841
  H      -1.699799     -4.221864      9.513418
  H       0.261555     -5.420119      9.184472
  H       0.810328     -4.118922      8.131414
  H      -0.638373     -6.685814      7.312058
  H       0.982283     -6.169723      6.862130
  H      -0.621269     -5.780740      4.975230
  H       0.100125     -4.285400      5.549561
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.875350146747
  N      -3.077350     -4.052532      1.740217
  C      -2.536573     -5.169478      0.956458
  C      -2.264355     -6.359028      1.858833
  N      -3.366236     -6.530919      2.851456
  C      -4.608464     -7.082128      2.232791
  C      -5.824602     -6.752449      3.090642
  N      -5.768674     -5.328511      3.436741
  Mo     -3.928524     -4.577900      3.477841
  N      -3.014287     -5.145593      5.171984
  C      -3.185461     -6.594492      5.347815
  C      -2.907405     -7.333014      4.036210
  H      -4.205853     -6.822142      5.704017
  H      -2.498320     -7.000682      6.110084
  H      -3.387476     -8.324465      4.017549
  H      -1.825520     -7.488018      3.929338
  H      -6.718291     -7.017003      2.493740
  H      -5.845564     -7.411890      3.983273
  H      -4.724171     -6.596958      1.252847
  H      -4.506959     -8.170349      2.070886
  H      -1.574986     -4.920468      0.466881
  H      -3.220651     -5.465874      0.136048
  H      -1.359549     -6.161273      2.448716
  H      -2.108165     -7.283397      1.270752
  C      -0.039764      1.307877      3.800394
  C      -1.113852      2.296635      3.348498
  C      -2.455508      2.094032      4.041349
  O      -2.897611      0.717871      4.000487
  C      -3.362659      0.271074      2.795633
  O      -3.593713      0.993144      1.829607
  N      -3.527926     -1.076746      2.846796
  C      -4.087653     -1.808593      1.735006
  C      -3.156898     -2.783927      0.965970
  C      -3.809249     -2.985360     -0.443982
  C      -2.793464     -3.084609     -1.583871
  C      -1.958111     -1.793204     -1.702333
  C      -1.695069     -1.142934     -0.325791
  C      -1.746052     -2.177406      0.799020
  C      -8.061147      0.539888      9.709259
  C      -8.441361     -0.637298      8.811162
  C      -7.447665     -1.776262      8.944854
  O      -7.881962     -2.870806      8.101402
  C      -6.898948     -3.564342      7.452276
  O      -5.698558     -3.320423      7.542920
  N      -7.448912     -4.557171      6.703510
  C      -6.672063     -5.266045      5.700305
  C      -6.875847     -4.768084      4.243895
  C      -8.271604     -5.170282      3.719133
  C      -8.636115     -4.355618      2.479407
  C      -8.856924     -2.871518      2.848086
  C      -8.073370     -2.477185      4.113865
  C      -6.738223     -3.222008      4.200144
  C      -5.905484      2.835398      6.862975
  C      -5.673621      1.422102      6.329365
  C      -4.586588      0.710981      7.113574
  O      -4.433430     -0.624430      6.583139
  C      -3.159403     -1.076427      6.423850
  O      -2.150843     -0.476378      6.766460
  N      -3.182174     -2.294539      5.776971
  C      -1.928413     -3.030894      5.621743
  C      -2.015725     -4.503339      6.039860
  C      -2.416825     -4.620280      7.528892
  C      -1.329667     -4.114743      8.482594
  C       0.031823     -4.827211      8.263763
  C      -0.004361     -5.788302      7.070291
  C      -0.583637     -5.110420      5.828404
  H       0.070956      1.308030      4.895367
  H       0.933908      1.556414      3.355464
  H      -0.296837      0.283171      3.495959
  H      -1.258159      2.231680      2.259753
  H      -0.797048      3.331065      3.564257
  H      -3.230590      2.738006      3.600951
  H      -2.376902      2.301124      5.117791
  H      -3.366567     -1.539377      3.744367
  H      -4.481199     -1.049642      1.048306
  H      -4.942257     -2.407907      2.095983
  H      -4.471218     -3.864412     -0.411539
  H      -4.462887     -2.124311     -0.657907
  H      -3.316849     -3.284240     -2.532181
  H      -2.126673     -3.944851     -1.421299
  H      -1.003797     -2.026885     -2.200292
  H      -2.478484     -1.073504     -2.353746
  H      -2.445898     -0.363478     -0.122869
  H      -0.721464     -0.628770     -0.321396
  H      -1.029366     -2.986958      0.586612
  H      -1.438824     -1.737153      1.758950
  H      -7.063506      0.927278      9.453153
  H      -8.042280      0.245234     10.769343
  H      -8.777871      1.365470      9.603450
  H      -8.469745     -0.316025      7.757556
  H      -9.451356     -0.998031      9.062569
  H      -7.399179     -2.144437      9.982889
  H      -6.438039     -1.471621      8.636862
  H      -8.462967     -4.593550      6.669802
  H      -6.896359     -6.342769      5.763053
  H      -5.611352     -5.106544      5.951744
  H      -8.298045     -6.251060      3.519177
  H      -9.026422     -4.994939      4.506085
  H      -9.527595     -4.764719      1.981518
  H      -7.805694     -4.443242      1.759579
  H      -8.549246     -2.232506      2.005811
  H      -9.929246     -2.678084      3.008479
  H      -8.668628     -2.694365      5.014770
  H      -7.892226     -1.391739      4.128726
  H      -6.157707     -2.852025      5.057453
  H      -6.157429     -2.985888      3.294042
  H      -6.695197      3.347660      6.296449
  H      -4.989899      3.441064      6.785492
  H      -6.210515      2.820799      7.920477
  H      -6.605433      0.835834      6.380560
  H      -5.372426      1.460136      5.271026
  H      -4.854094      0.624018      8.179704
  H      -3.623964      1.235134      7.038186
  H      -4.030011     -2.846977      5.939098
  H      -1.155587     -2.506104      6.197083
  H      -1.629948     -3.013425      4.556802
  H      -3.359408     -4.082131      7.700597
  H      -2.632641     -5.677068      7.751040
  H      -1.211547     -3.028130      8.352002
  H      -1.673674     -4.256863      9.517894
  H       0.328415     -5.376540      9.169985
  H       0.820703     -4.078128      8.086945
  H      -0.600436     -6.680175      7.328605
  H       1.011264     -6.156816      6.854849
  H      -0.623604     -5.812727      4.982901
  H       0.105186     -4.306276      5.516964
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.876068645536
  N      -3.084538     -4.048284      1.742440
  C      -2.545597     -5.166813      0.957311
  C      -2.269639     -6.354898      1.859865
  N      -3.370529     -6.525027      2.852973
  C      -4.616732     -7.070544      2.235520
  C      -5.828254     -6.741721      3.100710
  N      -5.765754     -5.318807      3.450262
  Mo     -3.926701     -4.573711      3.486308
  N      -3.012657     -5.148623      5.175025
  C      -3.178754     -6.598649      5.349286
  C      -2.910818     -7.333759      4.033475
  H      -4.195221     -6.829983      5.713899
  H      -2.483906     -7.004740      6.104628
  H      -3.396983     -8.321981      4.013147
  H      -1.830613     -7.495956      3.919296
  H      -6.727298     -7.001684      2.510135
  H      -5.845708     -7.402451      3.992029
  H      -4.735254     -6.579798      1.259222
  H      -4.518570     -8.158085      2.068082
  H      -1.587410     -4.917456      0.462211
  H      -3.234024     -5.465085      0.141687
  H      -1.364724     -6.155497      2.449170
  H      -2.112855     -7.280286      1.273309
  C      -0.010784      1.305679      3.807525
  C      -1.089238      2.291576      3.361046
  C      -2.429247      2.081917      4.055181
  O      -2.870405      0.706465      4.003477
  C      -3.343121      0.271691      2.797074
  O      -3.573077      1.003476      1.837962
  N      -3.509471     -1.075748      2.836035
  C      -4.080881     -1.796674      1.723133
  C      -3.164832     -2.785731      0.957856
  C      -3.834690     -2.996743     -0.443691
  C      -2.833256     -3.106499     -1.594276
  C      -1.996038     -1.818414     -1.731743
  C      -1.715963     -1.157067     -0.362967
  C      -1.754012     -2.184097      0.769976
  C      -8.051720      0.526734      9.673659
  C      -8.422969     -0.656967      8.781755
  C      -7.470935     -1.821907      8.981160
  O      -7.897370     -2.917508      8.135979
  C      -6.910190     -3.611948      7.493238
  O      -5.710312     -3.373980      7.596255
  N      -7.458185     -4.593165      6.727487
  C      -6.681900     -5.287007      5.713804
  C      -6.860385     -4.751495      4.266487
  C      -8.260542     -5.099249      3.715064
  C      -8.580737     -4.244121      2.490698
  C      -8.757489     -2.761450      2.887945
  C      -7.985870     -2.422629      4.175749
  C      -6.675248     -3.208651      4.267006
  C      -5.998547      2.778424      6.811571
  C      -5.727921      1.374105      6.271076
  C      -4.660648      0.665696      7.084189
  O      -4.480864     -0.664021      6.548070
  C      -3.199472     -1.102594      6.419026
  O      -2.206279     -0.493614      6.788549
  N      -3.192396     -2.318430      5.767956
  C      -1.926732     -3.033951      5.631583
  C      -2.010807     -4.508572      6.043029
  C      -2.410936     -4.628750      7.532267
  C      -1.333956     -4.104573      8.487862
  C       0.047096     -4.772747      8.253987
  C       0.017629     -5.758949      7.081598
  C      -0.580415     -5.115958      5.829654
  H       0.104550      1.304013      4.901986
  H       0.960622      1.558717      3.360000
  H      -0.264259      0.280684      3.501018
  H      -1.234799      2.229479      2.272263
  H      -0.775425      3.326615      3.578344
  H      -3.205684      2.729128      3.621876
  H      -2.348495      2.280507      5.133379
  H      -3.356867     -1.547344      3.730659
  H      -4.454352     -1.028754      1.034833
  H      -4.949670     -2.377224      2.079859
  H      -4.497080     -3.874802     -0.396156
  H      -4.491060     -2.137441     -0.656881
  H      -3.367523     -3.311868     -2.535198
  H      -2.165561     -3.966061     -1.432249
  H      -1.047489     -2.059273     -2.237184
  H      -2.520747     -1.102588     -2.383970
  H      -2.464219     -0.376038     -0.157042
  H      -0.742104     -0.643696     -0.375594
  H      -1.041665     -2.995720      0.551697
  H      -1.435254     -1.739038      1.723696
  H      -7.033072      0.882133      9.458586
  H      -8.091131      0.253890     10.739091
  H      -8.739466      1.368905      9.517970
  H      -8.394588     -0.357001      7.721767
  H      -9.453115     -0.984841      8.993591
  H      -7.483382     -2.173626     10.025789
  H      -6.438934     -1.552018      8.717406
  H      -8.472236     -4.621477      6.683495
  H      -6.923354     -6.361314      5.753588
  H      -5.621377     -5.151092      5.980581
  H      -8.314753     -6.172973      3.484917
  H      -9.021897     -4.921626      4.495210
  H      -9.478479     -4.612622      1.972750
  H      -7.744184     -4.343676      1.779638
  H      -8.410158     -2.116265      2.066080
  H      -9.825224     -2.533069      3.031768
  H      -8.601809     -2.649272      5.060494
  H      -7.774303     -1.343746      4.223688
  H      -6.104135     -2.879485      5.145721
  H      -6.066128     -2.965137      3.380266
  H      -6.772357      3.287468      6.220881
  H      -5.089328      3.397246      6.776911
  H      -6.344486      2.746032      7.856021
  H      -6.653216      0.775136      6.284003
  H      -5.390410      1.428727      5.224528
  H      -4.958954      0.567409      8.141036
  H      -3.700286      1.197759      7.044441
  H      -4.035596     -2.884307      5.906042
  H      -1.174379     -2.504742      6.230203
  H      -1.603765     -2.999761      4.573928
  H      -3.362127     -4.105216      7.702095
  H      -2.609605     -5.689016      7.754401
  H      -1.247336     -3.013103      8.374640
  H      -1.670339     -4.272897      9.521780
  H       0.383219     -5.292040      9.164306
  H       0.805033     -4.000937      8.043659
  H      -0.564991     -6.652650      7.362216
  H       1.036680     -6.117551      6.865937
  H      -0.627119     -5.842304      5.004983
  H       0.099947     -4.317574      5.486224
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.876945056559
  N      -3.082084     -4.060016      1.739867
  C      -2.545590     -5.186762      0.961885
  C      -2.278838     -6.372203      1.871361
  N      -3.385027     -6.530450      2.860979
  C      -4.638187     -7.062429      2.240657
  C      -5.846194     -6.723063      3.107440
  N      -5.764660     -5.301873      3.459667
  Mo     -3.921460     -4.574959      3.490545
  N      -3.013255     -5.154901      5.174790
  C      -3.186633     -6.603288      5.356988
  C      -2.933794     -7.345828      4.041389
  H      -4.201583     -6.829547      5.728102
  H      -2.489151     -7.011382      6.109057
  H      -3.438728     -8.324284      4.024701
  H      -1.857802     -7.529062      3.919338
  H      -6.751412     -6.969243      2.520500
  H      -5.871367     -7.384131      3.997676
  H      -4.748512     -6.567383      1.266555
  H      -4.551703     -8.150592      2.072720
  H      -1.588236     -4.943009      0.463858
  H      -3.235224     -5.487539      0.148516
  H      -1.376547     -6.174245      2.465228
  H      -2.123987     -7.302142      1.291163
  C      -0.004813      1.353633      3.782897
  C      -1.108583      2.318411      3.354083
  C      -2.440193      2.069738      4.051641
  O      -2.849234      0.686223      3.984205
  C      -3.329653      0.260111      2.777582
  O      -3.569385      1.001346      1.827871
  N      -3.488742     -1.088038      2.803925
  C      -4.061302     -1.802599      1.688279
  C      -3.155548     -2.807757      0.938266
  C      -3.836466     -3.034023     -0.457263
  C      -2.841781     -3.153919     -1.611860
  C      -2.007871     -1.866605     -1.767986
  C      -1.719904     -1.189726     -0.407322
  C      -1.746242     -2.207024      0.736134
  C      -8.022186      0.461921      9.760172
  C      -8.395728     -0.703967      8.848514
  C      -7.488864     -1.900624      9.071382
  O      -7.916698     -2.974794      8.200830
  C      -6.929363     -3.656168      7.542430
  O      -5.729311     -3.432640      7.663735
  N      -7.477884     -4.609799      6.742898
  C      -6.703584     -5.285078      5.716499
  C      -6.840526     -4.709972      4.278302
  C      -8.245151     -4.971952      3.691776
  C      -8.491844     -4.067465      2.486522
  C      -8.595053     -2.586996      2.916661
  C      -7.841970     -2.325139      4.231624
  C      -6.575061     -3.177184      4.329675
  C      -6.134605      2.701635      6.735212
  C      -5.805804      1.312818      6.186139
  C      -4.755822      0.610117      7.026955
  O      -4.535614     -0.706676      6.475791
  C      -3.245633     -1.129235      6.396455
  O      -2.274668     -0.507896      6.802949
  N      -3.198843     -2.343469      5.745282
  C      -1.924495     -3.040634      5.629469
  C      -2.009094     -4.515578      6.045318
  C      -2.414929     -4.627903      7.533487
  C      -1.348572     -4.081450      8.489417
  C       0.049455     -4.710159      8.250544
  C       0.029851     -5.728627      7.106196
  C      -0.582215     -5.129620      5.838652
  H       0.121517      1.343692      4.876014
  H       0.956881      1.634780      3.330691
  H      -0.234329      0.326274      3.465104
  H      -1.258470      2.262618      2.265475
  H      -0.817243      3.358527      3.577817
  H      -3.231895      2.704913      3.627969
  H      -2.360522      2.258972      5.131929
  H      -3.338078     -1.566406      3.695594
  H      -4.404177     -1.028384      0.990342
  H      -4.947790     -2.363145      2.028744
  H      -4.493937     -3.915213     -0.397064
  H      -4.501528     -2.182394     -0.675480
  H      -3.377785     -3.372304     -2.548652
  H      -2.170264     -4.008259     -1.439457
  H      -1.061850     -2.111891     -2.275964
  H      -2.537039     -1.158619     -2.425190
  H      -2.470358     -0.410096     -0.203830
  H      -0.748236     -0.673285     -0.433218
  H      -1.033420     -3.017704      0.517081
  H      -1.424843     -1.753087      1.684480
  H      -6.987539      0.790626      9.584956
  H      -8.108035      0.184545     10.821788
  H      -8.680501      1.323759      9.585514
  H      -8.322599     -0.400370      7.791505
  H      -9.441457     -1.003212      9.023786
  H      -7.552941     -2.261643     10.110841
  H      -6.438835     -1.661780      8.851733
  H      -8.492110     -4.634245      6.696951
  H      -6.964613     -6.355714      5.732971
  H      -5.645391     -5.176837      6.001903
  H      -8.346228     -6.033403      3.423672
  H      -9.014588     -4.779993      4.460559
  H      -9.397815     -4.373836      1.943088
  H      -7.647591     -4.195857      1.789437
  H      -8.185691     -1.944710      2.121504
  H      -9.651102     -2.298656      3.036275
  H      -8.489594     -2.553670      5.093279
  H      -7.580411     -1.260021      4.320454
  H      -6.013894     -2.907659      5.232645
  H      -5.927456     -2.933911      3.467502
  H      -6.893719      3.200667      6.117888
  H      -5.242274      3.344842      6.752091
  H      -6.525651      2.641768      7.762356
  H      -6.716244      0.691693      6.155500
  H      -5.430953      1.390276      5.153832
  H      -5.088192      0.488286      8.071391
  H      -3.804386      1.159153      7.035126
  H      -4.037420     -2.922635      5.849771
  H      -1.193327     -2.505655      6.249725
  H      -1.572758     -2.993679      4.581289
  H      -3.372654     -4.113286      7.692338
  H      -2.600750     -5.689162      7.761948
  H      -1.290104     -2.987504      8.384466
  H      -1.679488     -4.265216      9.522616
  H       0.419133     -5.193673      9.167833
  H       0.776806     -3.920245      8.004678
  H      -0.544526     -6.618579      7.412224
  H       1.051419     -6.082048      6.895010
  H      -0.634646     -5.887753      5.043443
  H       0.091518     -4.343180      5.456662
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.877688760212
  N      -3.080527     -4.066896      1.731823
  C      -2.549094     -5.204367      0.964034
  C      -2.293638     -6.386150      1.880926
  N      -3.402631     -6.529231      2.871328
  C      -4.664215     -7.048988      2.252243
  C      -5.868394     -6.694117      3.118779
  N      -5.765591     -5.275025      3.470924
  Mo     -3.917899     -4.566525      3.490983
  N      -3.009369     -5.146349      5.170906
  C      -3.194463     -6.591682      5.364901
  C      -2.956517     -7.346254      4.053166
  H      -4.209281     -6.809188      5.740838
  H      -2.496850     -7.002229      6.115973
  H      -3.477454     -8.316360      4.044909
  H      -1.884775     -7.546722      3.923456
  H      -6.779234     -6.925356      2.534034
  H      -5.904560     -7.354180      4.008826
  H      -4.764996     -6.555015      1.276983
  H      -4.590345     -8.138642      2.089974
  H      -1.591419     -4.969055      0.463234
  H      -3.238989     -5.507629      0.151460
  H      -1.391875     -6.190896      2.476374
  H      -2.145180     -7.321273      1.307256
  C       0.009220      1.365459      3.772596
  C      -1.106926      2.326825      3.368882
  C      -2.433954      2.047732      4.063834
  O      -2.823901      0.660890      3.971518
  C      -3.309755      0.251125      2.761125
  O      -3.548165      1.005490      1.821135
  N      -3.465009     -1.097685      2.768950
  C      -4.036997     -1.800337      1.646326
  C      -3.143494     -2.825335      0.912982
  C      -3.836393     -3.065661     -0.475018
  C      -2.848787     -3.201663     -1.634327
  C      -2.010615     -1.920226     -1.810432
  C      -1.710600     -1.229634     -0.459299
  C      -1.732725     -2.234410      0.695930
  C      -7.903084      0.387429      9.924646
  C      -8.290327     -0.720513      8.949812
  C      -7.481655     -1.983645      9.185881
  O      -7.928432     -3.005276      8.263386
  C      -6.949165     -3.693103      7.597631
  O      -5.745807     -3.517243      7.755066
  N      -7.508290     -4.597975      6.749980
  C      -6.733037     -5.262331      5.718148
  C      -6.826977     -4.659440      4.287000
  C      -8.228531     -4.853820      3.668522
  C      -8.401344     -3.929700      2.465186
  C      -8.443657     -2.448494      2.902345
  C      -7.728187     -2.234943      4.246067
  C      -6.501020     -3.137344      4.377414
  C      -6.336158      2.596195      6.632055
  C      -5.912033      1.241222      6.065861
  C      -4.908704      0.536937      6.961341
  O      -4.617191     -0.755224      6.388123
  C      -3.314555     -1.145205      6.374151
  O      -2.379213     -0.504781      6.832280
  N      -3.211053     -2.353379      5.720101
  C      -1.925806     -3.028906      5.625881
  C      -2.007222     -4.504655      6.046171
  C      -2.422572     -4.611595      7.531655
  C      -1.367417     -4.049374      8.491892
  C       0.045551     -4.642303      8.249848
  C       0.040237     -5.684361      7.126985
  C      -0.580719     -5.119440      5.847696
  H       0.144081      1.334967      4.864273
  H       0.965187      1.666766      3.320657
  H      -0.209599      0.342518      3.433117
  H      -1.259902      2.290044      2.279870
  H      -0.826226      3.365494      3.611400
  H      -3.233076      2.681017      3.651097
  H      -2.356723      2.219723      5.147099
  H      -3.319117     -1.582818      3.657807
  H      -4.343660     -1.019015      0.939209
  H      -4.942546     -2.340922      1.964508
  H      -4.492764     -3.946938     -0.401731
  H      -4.506709     -2.219330     -0.698310
  H      -3.387900     -3.430448     -2.566680
  H      -2.179638     -4.055546     -1.451446
  H      -1.068938     -2.175112     -2.321848
  H      -2.540913     -1.217075     -2.471973
  H      -2.457358     -0.445209     -0.259493
  H      -0.737463     -0.717352     -0.497485
  H      -1.023434     -3.049015      0.479935
  H      -1.406680     -1.770352      1.637677
  H      -6.840042      0.652507      9.830182
  H      -8.078806      0.083154     10.967691
  H      -8.491329      1.296439      9.738390
  H      -8.129165     -0.390608      7.910473
  H      -9.362255     -0.955378      9.048713
  H      -7.630604     -2.367089     10.208537
  H      -6.406504     -1.813818      9.034990
  H      -8.522083     -4.594796      6.688050
  H      -7.011462     -6.328657      5.716146
  H      -5.678885     -5.177635      6.023914
  H      -8.368486     -5.906678      3.383627
  H      -9.007879     -4.635372      4.420002
  H      -9.307081     -4.190022      1.897806
  H      -7.546268     -4.095199      1.789439
  H      -7.969815     -1.824653      2.128385
  H      -9.486352     -2.103870      2.983745
  H      -8.414545     -2.452540      5.080326
  H      -7.428323     -1.182662      4.361407
  H      -5.972001     -2.910481      5.309364
  H      -5.806627     -2.896307      3.548161
  H      -7.058954      3.090264      5.969061
  H      -5.474675      3.270432      6.747917
  H      -6.808402      2.483683      7.619912
  H      -6.793913      0.591206      5.940838
  H      -5.460319      1.366353      5.069536
  H      -5.314601      0.371783      7.973760
  H      -3.975033      1.107007      7.062486
  H      -4.036780     -2.954436      5.793904
  H      -1.216818     -2.487391      6.266652
  H      -1.544476     -2.969183      4.588462
  H      -3.385366     -4.103272      7.678220
  H      -2.600142     -5.673049      7.764256
  H      -1.334813     -2.953702      8.397610
  H      -1.695015     -4.249828      9.523254
  H       0.441384     -5.095780      9.171527
  H       0.745087     -3.836546      7.976750
  H      -0.526600     -6.572845      7.449960
  H       1.065184     -6.030389      6.921003
  H      -0.632321     -5.899759      5.074309
  H       0.086357     -4.340075      5.440145
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.878734312730
  N      -3.086747     -4.065299      1.718833
  C      -2.559022     -5.208691      0.957332
  C      -2.298366     -6.383219      1.879258
  N      -3.402003     -6.520048      2.877890
  C      -4.667636     -7.040210      2.267104
  C      -5.867111     -6.679810      3.136956
  N      -5.759232     -5.261190      3.485205
  Mo     -3.912482     -4.552031      3.490712
  N      -2.988580     -5.128041      5.163788
  C      -3.173993     -6.571378      5.367483
  C      -2.949399     -7.333810      4.059009
  H      -4.185888     -6.785957      5.753051
  H      -2.469817     -6.979308      6.114281
  H      -3.474866     -8.301867      4.060431
  H      -1.879760     -7.538439      3.921556
  H      -6.781268     -6.909147      2.555865
  H      -5.902309     -7.337899      4.028379
  H      -4.769862     -6.550730      1.289079
  H      -4.595749     -8.130858      2.111233
  H      -1.604170     -4.976449      0.449075
  H      -3.251906     -5.518467      0.148907
  H      -1.393807     -6.183117      2.468697
  H      -2.153212     -7.321583      1.310260
  C       0.049177      1.291853      3.811435
  C      -1.051181      2.277938      3.422257
  C      -2.385847      2.001308      4.103163
  O      -2.793311      0.622031      3.978419
  C      -3.282348      0.240736      2.759775
  O      -3.509774      1.013268      1.831715
  N      -3.455317     -1.106222      2.747611
  C      -4.035057     -1.790539      1.618068
  C      -3.154997     -2.830519      0.888410
  C      -3.870425     -3.081135     -0.485242
  C      -2.901727     -3.222823     -1.661221
  C      -2.062475     -1.944580     -1.857328
  C      -1.735700     -1.251330     -0.515195
  C      -1.744958     -2.249610      0.645195
  C      -7.892835      0.386903      9.941878
  C      -8.264543     -0.696144      8.932441
  C      -7.535845     -1.998600      9.214283
  O      -7.971145     -3.000392      8.264530
  C      -6.983934     -3.692112      7.613400
  O      -5.782117     -3.534659      7.801210
  N      -7.534881     -4.584386      6.746578
  C      -6.746883     -5.251757      5.725716
  C      -6.823895     -4.646857      4.295464
  C      -8.217517     -4.846077      3.661734
  C      -8.358006     -3.957293      2.427033
  C      -8.390909     -2.463775      2.819681
  C      -7.726460     -2.223848      4.185388
  C      -6.506380     -3.122648      4.388807
  C      -6.387554      2.567022      6.728546
  C      -5.942774      1.242170      6.112871
  C      -4.937605      0.515417      6.987862
  O      -4.629740     -0.754041      6.375309
  C      -3.322828     -1.132195      6.364770
  O      -2.396842     -0.490383      6.840341
  N      -3.203625     -2.334842      5.704179
  C      -1.914992     -3.004135      5.617722
  C      -1.990288     -4.480608      6.038888
  C      -2.410708     -4.587284      7.522608
  C      -1.367098     -4.010181      8.487332
  C       0.060161     -4.564612      8.234885
  C       0.069013     -5.626619      7.131245
  C      -0.561450     -5.090451      5.844000
  H       0.180639      1.240068      4.902872
  H       1.011099      1.585946      3.367155
  H      -0.185445      0.278793      3.453446
  H      -1.198616      2.266066      2.331952
  H      -0.757959      3.306940      3.689626
  H      -3.173439      2.654645      3.699496
  H      -2.313981      2.147407      5.190361
  H      -3.321202     -1.599562      3.632967
  H      -4.321622     -1.001947      0.911340
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  H      -4.522980     -3.963972     -0.396414
  H      -4.547905     -2.238598     -0.700893
  H      -3.456006     -3.454374     -2.584004
  H      -2.233338     -4.078827     -1.485191
  H      -1.131092     -2.203600     -2.385515
  H      -2.602759     -1.241308     -2.510692
  H      -2.473563     -0.460221     -0.307255
  H      -0.759853     -0.745954     -0.571179
  H      -1.042176     -3.068593      0.423711
  H      -1.402294     -1.780362      1.578690
  H      -6.813800      0.601474      9.923159
  H      -8.154559      0.085056     10.967424
  H      -8.423023      1.324453      9.724185
  H      -8.016034     -0.369548      7.909438
  H      -9.350733     -0.879385      8.954906
  H      -7.768369     -2.375269     10.223924
  H      -6.446548     -1.882878      9.133065
  H      -8.547443     -4.571396      6.667526
  H      -7.028278     -6.316837      5.717829
  H      -5.695703     -5.171444      6.044091
  H      -8.361920     -5.905929      3.404650
  H      -9.007269     -4.598222      4.392663
  H      -9.255111     -4.225313      1.849448
  H      -7.490722     -4.153201      1.775406
  H      -7.875859     -1.869769      2.048341
  H      -9.429473     -2.098789      2.849630
  H      -8.445867     -2.421823      4.996271
  H      -7.429384     -1.169966      4.289857
  H      -6.034330     -2.887709      5.348690
  H      -5.767874     -2.877359      3.596826
  H      -7.110603      3.077544      6.078187
  H      -5.535429      3.246712      6.879242
  H      -6.865942      2.409684      7.707371
  H      -6.815220      0.586984      5.956302
  H      -5.485646      1.409335      5.124688
  H      -5.350178      0.309978      7.990198
  H      -4.009831      1.089871      7.116849
  H      -4.022633     -2.946179      5.769277
  H      -1.213585     -2.462631      6.267170
  H      -1.520767     -2.936601      4.586196
  H      -3.380037     -4.089973      7.662531
  H      -2.577369     -5.649382      7.758090
  H      -1.364042     -2.913080      8.407136
  H      -1.687087     -4.232397      9.516824
  H       0.484113     -4.987068      9.158355
  H       0.729647     -3.742858      7.933686
  H      -0.485696     -6.517382      7.470132
  H       1.098440     -5.961232      6.928771
  H      -0.610924     -5.885928      5.086138
  H       0.098174     -4.314148      5.418707
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.879797802807
  N      -3.098133     -4.061836      1.707886
  C      -2.579205     -5.208648      0.948363
  C      -2.305607     -6.376457      1.872001
  N      -3.397049     -6.511483      2.884930
  C      -4.665773     -7.036476      2.288467
  C      -5.859129     -6.672738      3.164320
  N      -5.752183     -5.252621      3.501514
  Mo     -3.907615     -4.537347      3.495115
  N      -2.961020     -5.112052      5.158948
  C      -3.141100     -6.553635      5.369975
  C      -2.931799     -7.320841      4.062868
  H      -4.148311     -6.767092      5.769491
  H      -2.426252     -6.956819      6.109143
  H      -3.457690     -8.288739      4.074123
  H      -1.863244     -7.525120      3.917351
  H      -6.775051     -6.908560      2.588592
  H      -5.885227     -7.325703      4.060042
  H      -4.776357     -6.553306      1.307285
  H      -4.592247     -8.127937      2.138465
  H      -1.629138     -4.979720      0.428209
  H      -3.279456     -5.523234      0.147274
  H      -1.394374     -6.171654      2.449401
  H      -2.166220     -7.316164      1.304585
  C       0.068565      1.222797      3.821829
  C      -1.022669      2.226343      3.449457
  C      -2.356821      1.956250      4.134230
  O      -2.784127      0.584785      3.985669
  C      -3.278004      0.228145      2.762191
  O      -3.500153      1.014758      1.845317
  N      -3.467316     -1.117028      2.733673
  C      -4.053365     -1.782317      1.596629
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  C      -3.905364     -3.091368     -0.493331
  C      -2.946461     -3.239101     -1.677942
  C      -2.103922     -1.964431     -1.887980
  C      -1.761806     -1.267246     -0.553260
  C      -1.769571     -2.255638      0.614068
  C      -7.842714      0.357555     10.002296
  C      -8.192312     -0.670818      8.927292
  C      -7.607194     -2.034223      9.253181
  O      -8.026392     -2.993890      8.253080
  C      -7.031463     -3.691836      7.620261
  O      -5.831688     -3.555987      7.840185
  N      -7.574638     -4.560968      6.724971
  C      -6.769394     -5.238938      5.724059
  C      -6.825437     -4.632287      4.295354
  C      -8.213996     -4.836856      3.650843
  C      -8.323944     -3.999363      2.375587
  C      -8.327584     -2.489357      2.704144
  C      -7.709300     -2.207453      4.083673
  C      -6.508474     -3.108575      4.376149
  C      -6.401418      2.552500      6.810502
  C      -5.955154      1.248904      6.154959
  C      -4.961443      0.495596      7.019540
  O      -4.639592     -0.753989      6.374232
  C      -3.328394     -1.122483      6.368236
  O      -2.410964     -0.480487      6.859688
  N      -3.195325     -2.312437      5.690020
  C      -1.903628     -2.979683      5.613545
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  C      -0.540425     -5.058673      5.852762
  H       0.207061      1.162068      4.911977
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  H      -0.185273      0.215903      3.460093
  H      -1.176062      2.229372      2.359941
  H      -0.716945      3.248010      3.730201
  H      -3.137489      2.627801      3.747475
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  H      -3.335063     -1.619323      3.613596
  H      -4.326157     -0.987326      0.892904
  H      -4.977978     -2.303853      1.895239
  H      -4.555875     -3.974444     -0.394666
  H      -4.584026     -2.248970     -0.705118
  H      -3.510479     -3.472754     -2.594403
  H      -2.281567     -4.098979     -1.505181
  H      -1.178972     -2.228467     -2.424802
  H      -2.648393     -1.261664     -2.538224
  H      -2.490217     -0.467253     -0.346195
  H      -0.781996     -0.769957     -0.617712
  H      -1.067366     -3.077030      0.400125
  H      -1.420479     -1.776372      1.540724
  H      -6.752798      0.473737     10.108004
  H      -8.242702      0.060920     10.983604
  H      -8.260645      1.343142      9.754744
  H      -7.807566     -0.347412      7.946665
  H      -9.285687     -0.760562      8.828090
  H      -7.969389     -2.400707     10.227646
  H      -6.509522     -2.011165      9.280314
  H      -8.584139     -4.528731      6.619570
  H      -7.059350     -6.300996      5.702136
  H      -5.722413     -5.168859      6.057517
  H      -8.371200     -5.904975      3.438585
  H      -9.008572     -4.546168      4.359280
  H      -9.219215     -4.273115      1.798043
  H      -7.452892     -4.243155      1.746117
  H      -7.769829     -1.940350      1.929251
  H      -9.355586     -2.095580      2.681483
  H      -8.462611     -2.360931      4.873202
  H      -7.402318     -1.154062      4.157687
  H      -6.097094     -2.851617      5.359934
  H      -5.724090     -2.872840      3.624273
  H      -7.116447      3.086344      6.169868
  H      -5.547569      3.222970      6.991405
  H      -6.888586      2.365611      7.779483
  H      -6.826867      0.601601      5.967229
  H      -5.487029      1.444866      5.176776
  H      -5.392461      0.257025      8.006406
  H      -4.036630      1.067244      7.179145
  H      -4.011202     -2.932735      5.732839
  H      -1.205137     -2.439264      6.267916
  H      -1.499430     -2.910082      4.586442
  H      -3.384105     -4.076865      7.644982
  H      -2.562731     -5.623408      7.754079
  H      -1.410965     -2.870066      8.426408
  H      -1.698112     -4.214847      9.516512
  H       0.505371     -4.867761      9.162559
  H       0.699702     -3.644616      7.907360
  H      -0.447550     -6.458767      7.506063
  H       1.128265     -5.882794      6.959936
  H      -0.583729     -5.868237      5.109608
  H       0.114978     -4.285812      5.415267
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.880613860587
  N      -3.114554     -4.052789      1.702561
  C      -2.606243     -5.196964      0.934910
  C      -2.312038     -6.362344      1.853412
  N      -3.387366     -6.502295      2.880519
  C      -4.658592     -7.029237      2.298070
  C      -5.843394     -6.669792      3.186693
  N      -5.740144     -5.249497      3.521674
  Mo     -3.899473     -4.527519      3.504707
  N      -2.930324     -5.110233      5.155714
  C      -3.098576     -6.552776      5.363780
  C      -2.907751     -7.313629      4.050390
  H      -4.097754     -6.769744      5.782749
  H      -2.367640     -6.952405      6.088678
  H      -3.431778     -8.282281      4.064252
  H      -1.839710     -7.516203      3.895405
  H      -6.762410     -6.912001      2.619138
  H      -5.852824     -7.322236      4.083308
  H      -4.786203     -6.545031      1.318990
  H      -4.582398     -8.119939      2.142310
  H      -1.662876     -4.967685      0.401656
  H      -3.317921     -5.512183      0.144495
  H      -1.392087     -6.154408      2.415975
  H      -2.177659     -7.300644      1.282885
  C       0.101969      1.153079      3.847279
  C      -0.968136      2.170684      3.451736
  C      -2.311098      1.934343      4.131864
  O      -2.770395      0.571987      3.985255
  C      -3.271812      0.225440      2.762621
  O      -3.489534      1.016099      1.848796
  N      -3.480107     -1.117281      2.731651
  C      -4.081060     -1.769363      1.594126
  C      -3.213960     -2.824439      0.863584
  C      -3.952760     -3.087919     -0.491941
  C      -3.008071     -3.239158     -1.687182
  C      -2.163570     -1.967297     -1.909262
  C      -1.802653     -1.268753     -0.580272
  C      -1.805530     -2.251892      0.590592
  C      -7.942552      0.326657      9.986747
  C      -8.296460     -0.712720      8.921966
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  N      -7.594583     -4.575272      6.717767
  C      -6.774920     -5.255294      5.729905
  C      -6.816836     -4.629400      4.311263
  C      -8.204636     -4.819614      3.659699
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  C      -8.258756     -2.476924      2.684555
  C      -7.658777     -2.192120      4.071251
  C      -6.483490     -3.113498      4.405067
  C      -6.344691      2.564013      6.825500
  C      -5.919263      1.254616      6.166598
  C      -4.917110      0.506267      7.024711
  O      -4.607282     -0.751372      6.386949
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  N      -3.168439     -2.305681      5.680209
  C      -1.876328     -2.975941      5.615911
  C      -1.951433     -4.450262      6.032930
  C      -2.397234     -4.553899      7.509985
  C      -1.396036     -3.941661      8.498317
  C       0.060320     -4.406857      8.233307
  C       0.116391     -5.517749      7.182005
  C      -0.516345     -5.053794      5.867173
  H       0.231443      1.110645      4.939479
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  H      -0.172855      0.144920      3.505528
  H      -1.113754      2.163793      2.361275
  H      -0.646199      3.189804      3.724233
  H      -3.075919      2.621403      3.740900
  H      -2.230014      2.054899      5.220985
  H      -3.346884     -1.627184      3.606928
  H      -4.350430     -0.968293      0.896860
  H      -5.010471     -2.282775      1.898124
  H      -4.604120     -3.968644     -0.383393
  H      -4.627613     -2.240951     -0.697219
  H      -3.586737     -3.470853     -2.595241
  H      -2.344856     -4.102770     -1.525257
  H      -1.246312     -2.235718     -2.456794
  H      -2.713531     -1.263970     -2.554129
  H      -2.521372     -0.461382     -0.369667
  H      -0.819458     -0.778747     -0.655839
  H      -1.106837     -3.076281      0.377060
  H      -1.443791     -1.769296      1.510869
  H      -6.851474      0.447863     10.079881
  H      -8.330490      0.033891     10.973952
  H      -8.368101      1.308328      9.737544
  H      -7.918701     -0.396293      7.937371
  H      -9.390003     -0.805357      8.829448
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  H      -8.602909     -4.553368      6.601219
  H      -7.079214     -6.312164      5.680362
  H      -5.729876     -5.203979      6.073621
  H      -8.375383     -5.888204      3.459340
  H      -8.996840     -4.511832      4.362838
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  H      -7.441492     -4.268388      1.743187
  H      -7.670242     -1.956135      1.913146
  H      -9.272434     -2.049805      2.638841
  H      -8.430204     -2.315841      4.849128
  H      -7.330408     -1.144321      4.136731
  H      -6.104655     -2.855060      5.403517
  H      -5.669570     -2.889416      3.681845
  H      -7.066301      3.102438      6.195887
  H      -5.480594      3.226140      6.988031
  H      -6.816906      2.385532      7.803374
  H      -6.797723      0.611905      5.993370
  H      -5.463994      1.445107      5.181346
  H      -5.336133      0.280787      8.018949
  H      -3.987475      1.076273      7.158670
  H      -3.986733     -2.925325      5.709554
  H      -1.180480     -2.439677      6.276471
  H      -1.465438     -2.907270      4.591116
  H      -3.385174     -4.086909      7.630412
  H      -2.540203     -5.617754      7.752562
  H      -1.459594     -2.843987      8.451160
  H      -1.705542     -4.217732      9.517814
  H       0.531879     -4.745905      9.166956
  H       0.665145     -3.558342      7.870902
  H      -0.405747     -6.414083      7.558787
  H       1.160097     -5.821144      7.003694
  H      -0.558462     -5.883413      5.146195
  H       0.138229     -4.291890      5.410060
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.881339150710
  N      -3.128123     -4.058428      1.692491
  C      -2.632241     -5.207273      0.925007
  C      -2.330917     -6.370521      1.845823
  N      -3.396373     -6.504112      2.883486
  C      -4.675088     -7.023416      2.310975
  C      -5.851424     -6.654372      3.206709
  N      -5.733420     -5.236146      3.542222
  Mo     -3.891881     -4.523726      3.508049
  N      -2.901729     -5.107790      5.144959
  C      -3.080085     -6.547187      5.363543
  C      -2.909855     -7.315167      4.050750
  H      -4.076462     -6.754355      5.794291
  H      -2.344831     -6.949547      6.082931
  H      -3.442181     -8.278804      4.074430
  H      -1.845107     -7.527303      3.884463
  H      -6.776733     -6.887916      2.645591
  H      -5.859652     -7.306773      4.103064
  H      -4.806417     -6.540008      1.332566
  H      -4.607041     -8.114737      2.156196
  H      -1.694583     -4.984176      0.379297
  H      -3.353429     -5.524058      0.144148
  H      -1.404830     -6.163617      2.398733
  H      -2.204870     -7.311757      1.277811
  C       0.101640      1.119986      3.888228
  C      -0.954409      2.138630      3.458859
  C      -2.311134      1.918852      4.116440
  O      -2.778516      0.559078      3.969521
  C      -3.277457      0.215508      2.744724
  O      -3.483737      1.007947      1.829690
  N      -3.496409     -1.126148      2.711933
  C      -4.094589     -1.773358      1.569717
  C      -3.230243     -2.834497      0.846562
  C      -3.971764     -3.104685     -0.506657
  C      -3.029698     -3.264125     -1.702565
  C      -2.186718     -1.994330     -1.935642
  C      -1.821189     -1.286394     -0.612127
  C      -1.823353     -2.259470      0.567858
  C      -7.935325      0.268890     10.079899
  C      -8.278292     -0.738009      8.981362
  C      -7.763444     -2.123995      9.327169
  O      -8.134678     -3.062166      8.289635
  C      -7.110276     -3.709425      7.649432
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  N      -7.624614     -4.552328      6.713326
  C      -6.796152     -5.232746      5.734363
  C      -6.804386     -4.594842      4.320365
  C      -8.185660     -4.745549      3.646612
  C      -8.238731     -3.920925      2.358244
  C      -8.128467     -2.405774      2.655704
  C      -7.558292     -2.132927      4.056553
  C      -6.425780     -3.090721      4.429337
  C      -6.413209      2.510469      6.790470
  C      -5.953566      1.213102      6.129311
  C      -4.949951      0.477436      6.997982
  O      -4.608990     -0.770177      6.356288
  C      -3.291092     -1.117309      6.343078
  O      -2.381377     -0.461990      6.829684
  N      -3.146091     -2.302359      5.662003
  C      -1.852936     -2.969709      5.607576
  C      -1.931999     -4.443231      6.029320
  C      -2.392324     -4.541176      7.502728
  C      -1.407487     -3.913415      8.499093
  C       0.060152     -4.335517      8.228360
  C       0.140397     -5.470750      7.205293
  C      -0.495273     -5.046541      5.878409
  H       0.212394      1.094570      4.983066
  H       1.080280      1.361268      3.450006
  H      -0.174737      0.108226      3.558032
  H      -1.079806      2.117982      2.366059
  H      -0.631240      3.159411      3.723976
  H      -3.063113      2.609193      3.706728
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  H      -3.359144     -1.637570      3.586341
  H      -4.345471     -0.969130      0.868744
  H      -5.033111     -2.278324      1.859205
  H      -4.623128     -3.984759     -0.393192
  H      -4.646338     -2.258012     -0.715113
  H      -3.609838     -3.503347     -2.607808
  H      -2.365788     -4.125843     -1.534473
  H      -1.271650     -2.266541     -2.485002
  H      -2.739346     -1.295940     -2.583722
  H      -2.537581     -0.475401     -0.407012
  H      -0.837409     -0.798637     -0.693511
  H      -1.121269     -3.083185      0.363055
  H      -1.463545     -1.767115      1.483477
  H      -6.846434      0.345412     10.224995
  H      -8.379976     -0.025291     11.042609
  H      -8.311350      1.270459      9.829933
  H      -7.837440     -0.423603      8.022468
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  H      -8.214717     -2.492507     10.262088
  H      -6.669654     -2.134275      9.433848
  H      -8.631324     -4.525618      6.585503
  H      -7.116450     -6.283784      5.665239
  H      -5.756657     -5.204545      6.092705
  H      -8.382805     -5.809837      3.445833
  H      -8.979098     -4.414164      4.337710
  H      -9.153538     -4.138393      1.787906
  H      -7.391272     -4.240835      1.730716
  H      -7.489387     -1.924613      1.898921
  H      -9.116232     -1.926570      2.573626
  H      -8.354957     -2.226290      4.813648
  H      -7.197034     -1.095983      4.125909
  H      -6.072558     -2.844924      5.439168
  H      -5.580414     -2.887667      3.732633
  H      -7.136329      3.039976      6.155060
  H      -5.564095      3.187405      6.969579
  H      -6.894954      2.316073      7.760834
  H      -6.817416      0.555410      5.938770
  H      -5.489641      1.417500      5.151122
  H      -5.379917      0.238111      7.984315
  H      -4.033322      1.063918      7.148611
  H      -3.958116     -2.929177      5.682027
  H      -1.164442     -2.431455      6.273261
  H      -1.430922     -2.902293      4.586921
  H      -3.386192     -4.083192      7.609061
  H      -2.528005     -5.605252      7.749823
  H      -1.499980     -2.817422      8.465602
  H      -1.708777     -4.211316      9.515019
  H       0.554800     -4.630915      9.165297
  H       0.630171     -3.477572      7.833786
  H      -0.368591     -6.366034      7.600888
  H       1.189726     -5.760513      7.037275
  H      -0.535312     -5.895884      5.180581
  H       0.155907     -4.295255      5.399555
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.881996756365
  N      -3.137439     -4.066324      1.686390
  C      -2.645643     -5.212012      0.914011
  C      -2.338864     -6.380770      1.831076
  N      -3.394556     -6.516758      2.877193
  C      -4.678502     -7.028653      2.311744
  C      -5.849320     -6.654579      3.213128
  N      -5.720371     -5.239326      3.555808
  Mo     -3.878596     -4.534353      3.509297
  N      -2.858329     -5.121555      5.127830
  C      -3.054697     -6.557349      5.353582
  C      -2.900002     -7.328298      4.040202
  H      -4.050783     -6.752109      5.791055
  H      -2.320820     -6.967410      6.070700
  H      -3.435706     -8.289683      4.070163
  H      -1.837157     -7.543844      3.864730
  H      -6.778385     -6.879329      2.654585
  H      -5.857835     -7.310827      4.106658
  H      -4.813802     -6.543845      1.335387
  H      -4.616976     -8.119975      2.154162
  H      -1.709800     -4.988796      0.365214
  H      -3.369345     -5.526397      0.135045
  H      -1.406577     -6.179447      2.375563
  H      -2.220427     -7.321245      1.259372
  C       0.075726      1.122614      3.918548
  C      -0.971795      2.125841      3.435461
  C      -2.338196      1.930633      4.079058
  O      -2.808877      0.569082      3.956143
  C      -3.301196      0.208031      2.733280
  O      -3.498682      0.989017      1.806397
  N      -3.528527     -1.133380      2.716048
  C      -4.116255     -1.787689      1.571289
  C      -3.245820     -2.840743      0.844712
  C      -3.982295     -3.110547     -0.511820
  C      -3.037000     -3.275268     -1.704014
  C      -2.197715     -2.005412     -1.940699
  C      -1.836449     -1.290326     -0.618807
  C      -1.841837     -2.255364      0.568595
  C      -7.959835      0.252901     10.090124
  C      -8.281758     -0.746216      8.979085
  C      -7.831657     -2.148143      9.351027
  O      -8.188936     -3.074057      8.298241
  C      -7.152763     -3.707495      7.662175
  O      -5.967020     -3.563950      7.940333
  N      -7.650947     -4.519455      6.691939
  C      -6.810763     -5.205017      5.729361
  C      -6.793683     -4.574832      4.312352
  C      -8.170935     -4.716368      3.630573
  C      -8.237143     -3.880420      2.352640
  C      -8.097087     -2.367935      2.655348
  C      -7.510512     -2.103143      4.050129
  C      -6.387213     -3.076735      4.407229
  C      -6.393369      2.492146      6.797815
  C      -5.948378      1.174694      6.163703
  C      -4.905169      0.476270      7.018749
  O      -4.565636     -0.782517      6.396981
  C      -3.244414     -1.114265      6.350228
  O      -2.328193     -0.444371      6.804734
  N      -3.108189     -2.302078      5.671601
  C      -1.820322     -2.980281      5.608845
  C      -1.907072     -4.454191      6.030541
  C      -2.388730     -4.554591      7.497445
  C      -1.422408     -3.917016      8.507475
  C       0.055187     -4.300431      8.240098
  C       0.168450     -5.447969      7.233574
  C      -0.465185     -5.052337      5.897246
  H       0.171562      1.141556      5.014877
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  H      -1.080797      2.066661      2.342100
  H      -0.651496      3.155393      3.668662
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  H      -2.287380      2.084905      5.166032
  H      -3.368566     -1.638433      3.591640
  H      -4.364654     -0.982884      0.868920
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  H      -4.637128     -3.988383     -0.400992
  H      -4.651758     -2.260691     -0.724781
  H      -3.614875     -3.520475     -2.609168
  H      -2.371526     -4.134182     -1.529868
  H      -1.281748     -2.277756     -2.488555
  H      -2.751983     -1.312164     -2.593045
  H      -2.553732     -0.478240     -0.420838
  H      -0.853127     -0.802019     -0.699636
  H      -1.132980     -3.076403      0.375406
  H      -1.489456     -1.754439      1.482190
  H      -6.877556      0.297263     10.281343
  H      -8.454626     -0.026806     11.032672
  H      -8.295740      1.264429      9.823482
  H      -7.782142     -0.449439      8.043136
  H      -9.364089     -0.751505      8.773233
  H      -8.340108     -2.500105     10.262154
  H      -6.744272     -2.193352      9.504921
  H      -8.656388     -4.500409      6.556439
  H      -7.136231     -6.254168      5.651656
  H      -5.778193     -5.184913      6.098434
  H      -8.365992     -5.779209      3.420042
  H      -8.963265     -4.397311      4.329642
  H      -9.169828     -4.079810      1.805392
  H      -7.411801     -4.208455      1.700216
  H      -7.454640     -1.897322      1.895158
  H      -9.075871     -1.869363      2.581267
  H      -8.300049     -2.187792      4.815982
  H      -7.136003     -1.070335      4.117021
  H      -5.998927     -2.832334      5.403070
  H      -5.559179     -2.890052      3.681284
  H      -7.148768      2.994169      6.177968
  H      -5.543734      3.181346      6.916185
  H      -6.830472      2.328726      7.794931
  H      -6.813460      0.505847      6.026611
  H      -5.525646      1.349568      5.161906
  H      -5.299454      0.258440      8.025232
  H      -3.994151      1.081294      7.121072
  H      -3.919339     -2.926656      5.706868
  H      -1.123365     -2.442155      6.263589
  H      -1.406670     -2.923953      4.584384
  H      -3.388487     -4.104934      7.587161
  H      -2.519645     -5.619950      7.743147
  H      -1.537710     -2.823080      8.485287
  H      -1.720219     -4.233936      9.518708
  H       0.560743     -4.562601      9.181742
  H       0.597199     -3.432728      7.828860
  H      -0.324324     -6.348531      7.636575
  H       1.225049     -5.717753      7.077779
  H      -0.498748     -5.912906      5.212986
  H       0.183681     -4.306087      5.407804
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.882401697059
  N      -3.157899     -4.060540      1.689651
  C      -2.662639     -5.199130      0.906105
  C      -2.342885     -6.371829      1.813910
  N      -3.390572     -6.518201      2.864446
  C      -4.678793     -7.029253      2.306823
  C      -5.842734     -6.665101      3.222656
  N      -5.710709     -5.252276      3.574871
  Mo     -3.876893     -4.543945      3.516868
  N      -2.838145     -5.137794      5.119991
  C      -3.029985     -6.576255      5.339169
  C      -2.884612     -7.335435      4.018513
  H      -4.019825     -6.777849      5.787387
  H      -2.286628     -6.988860      6.045589
  H      -3.414940     -8.300027      4.044423
  H      -1.822528     -7.545414      3.832208
  H      -6.778011     -6.886573      2.673893
  H      -5.841716     -7.326735      4.112127
  H      -4.826500     -6.537806      1.336063
  H      -4.616510     -8.119060      2.139922
  H      -1.731192     -4.967315      0.354251
  H      -3.389621     -5.513870      0.131325
  H      -1.407696     -6.168565      2.352589
  H      -2.221787     -7.309092      1.236834
  C       0.062242      1.123519      3.931555
  C      -0.990379      2.121503      3.450839
  C      -2.352093      1.926175      4.103441
  O      -2.825206      0.566144      3.978007
  C      -3.314519      0.209537      2.752476
  O      -3.508624      0.995066      1.828299
  N      -3.540025     -1.130673      2.729340
  C      -4.130638     -1.778796      1.582044
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  C      -4.023446     -3.100466     -0.499935
  C      -3.095624     -3.266682     -1.704565
  C      -2.256967     -1.998109     -1.949782
  C      -1.876659     -1.284630     -0.631406
  C      -1.868354     -2.251549      0.554878
  C      -7.954353      0.296811      9.915360
  C      -8.248351     -0.756567      8.849139
  C      -7.886404     -2.153766      9.325358
  O      -8.226515     -3.116495      8.300577
  C      -7.181157     -3.756035      7.684168
  O      -6.000112     -3.610649      7.977208
  N      -7.667507     -4.565940      6.706327
  C      -6.822986     -5.242627      5.743307
  C      -6.774667     -4.583012      4.338186
  C      -8.144485     -4.669085      3.636490
  C      -8.176451     -3.791959      2.388428
  C      -8.002912     -2.294571      2.739530
  C      -7.431543     -2.088339      4.149544
  C      -6.333409     -3.098973      4.487727
  C      -6.379913      2.467931      6.755453
  C      -5.944487      1.131778      6.151739
  C      -4.911272      0.440282      7.024401
  O      -4.575616     -0.830816      6.425091
  C      -3.253631     -1.152809      6.368842
  O      -2.342045     -0.481230      6.828580
  N      -3.105541     -2.335263      5.680180
  C      -1.808692     -2.996111      5.631626
  C      -1.896151     -4.474461      6.036911
  C      -2.386622     -4.588274      7.499798
  C      -1.441934     -3.927420      8.515980
  C       0.047954     -4.242418      8.232162
  C       0.195959     -5.412318      7.257231
  C      -0.451532     -5.068214      5.912752
  H       0.166032      1.148263      5.026907
  H       1.043703      1.344688      3.488743
  H      -0.211512      0.097044      3.647766
  H      -1.105959      2.059117      2.358089
  H      -0.670558      3.153009      3.676212
  H      -3.098319      2.610246      3.674513
  H      -2.291749      2.076848      5.190738
  H      -3.378761     -1.643374      3.600512
  H      -4.365903     -0.967010      0.882322
  H      -5.077156     -2.269585      1.861501
  H      -4.681893     -3.974573     -0.380369
  H      -4.691483     -2.247681     -0.705705
  H      -3.687821     -3.507306     -2.601548
  H      -2.428355     -4.126328     -1.543709
  H      -1.348539     -2.271785     -2.509465
  H      -2.817730     -1.302804     -2.594395
  H      -2.590191     -0.472151     -0.422339
  H      -0.893670     -0.798790     -0.726840
  H      -1.166995     -3.075880      0.347827
  H      -1.500659     -1.756194      1.465307
  H      -6.886175      0.310280     10.173950
  H      -8.519532      0.098711     10.839016
  H      -8.227884      1.301747      9.565453
  H      -7.675996     -0.539036      7.932834
  H      -9.314187     -0.730362      8.570767
  H      -8.464079     -2.432367     10.219971
  H      -6.812919     -2.235728      9.545607
  H      -8.671495     -4.548496      6.560325
  H      -7.164607     -6.285386      5.642496
  H      -5.793632     -5.249034      6.128054
  H      -8.360847     -5.719166      3.387558
  H      -8.937779     -4.354302      4.337468
  H      -9.111137     -3.950822      1.831301
  H      -7.355967     -4.116885      1.728291
  H      -7.335606     -1.819998      2.004053
  H      -8.966678     -1.767796      2.664482
  H      -8.232104     -2.187774      4.901746
  H      -7.038250     -1.066391      4.258563
  H      -5.951142     -2.898067      5.494284
  H      -5.491290     -2.912682      3.776319
  H      -7.128310      2.964784      6.123328
  H      -5.524333      3.151342      6.862119
  H      -6.823563      2.329231      7.753438
  H      -6.816079      0.469852      6.024409
  H      -5.514362      1.285482      5.149700
  H      -5.307882      0.241999      8.033963
  H      -3.996680      1.041275      7.119815
  H      -3.909694     -2.967527      5.708418
  H      -1.131989     -2.458436      6.307748
  H      -1.381475     -2.927602      4.613825
  H      -3.398216     -4.163983      7.583793
  H      -2.490989     -5.657399      7.741603
  H      -1.599238     -2.838540      8.516436
  H      -1.719779     -4.277153      9.521997
  H       0.585312     -4.448058      9.170414
  H       0.537689     -3.362591      7.782949
  H      -0.269420     -6.316607      7.684227
  H       1.259976     -5.654075      7.106295
  H      -0.483938     -5.953208      5.260254
  H       0.186358     -4.335535      5.389282
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.882869611715
  N      -3.159804     -4.063766      1.677097
  C      -2.646779     -5.201602      0.901052
  C      -2.321967     -6.367028      1.815436
  N      -3.374542     -6.518191      2.861157
  C      -4.662096     -7.032216      2.301088
  C      -5.830576     -6.670422      3.212929
  N      -5.695542     -5.259700      3.572710
  Mo     -3.866764     -4.546149      3.507186
  N      -2.805186     -5.126226      5.100071
  C      -3.011123     -6.560905      5.332471
  C      -2.869352     -7.330682      4.018422
  H      -4.002804     -6.754872      5.780364
  H      -2.271708     -6.976104      6.042368
  H      -3.404038     -8.293035      4.052182
  H      -1.809320     -7.545828      3.829228
  H      -6.764272     -6.885701      2.659340
  H      -5.839180     -7.335840      4.099966
  H      -4.803923     -6.541846      1.328587
  H      -4.598521     -8.122603      2.138704
  H      -1.715482     -4.962018      0.352535
  H      -3.366020     -5.529835      0.123990
  H      -1.392942     -6.151035      2.359378
  H      -2.186977     -7.305583      1.243490
  C       0.080247      1.092199      3.891473
  C      -0.973285      2.085147      3.403053
  C      -2.331243      1.904521      4.067640
  O      -2.819231      0.549714      3.947191
  C      -3.331717      0.198601      2.729447
  O      -3.535478      0.986704      1.809088
  N      -3.568749     -1.138730      2.712343
  C      -4.148369     -1.792573      1.564030
  C      -3.283410     -2.841895      0.832480
  C      -4.048260     -3.121677     -0.507398
  C      -3.130114     -3.286654     -1.720283
  C      -2.307316     -2.010496     -1.980881
  C      -1.918611     -1.288533     -0.670294
  C      -1.889313     -2.248973      0.520918
  C      -7.948124      0.223034      9.992950
  C      -8.275855     -0.811188      8.918523
  C      -7.925607     -2.222225      9.364216
  O      -8.275808     -3.166799      8.324801
  C      -7.226995     -3.760006      7.665973
  O      -6.045317     -3.598300      7.948654
  N      -7.703992     -4.555157      6.672403
  C      -6.844671     -5.226695      5.722967
  C      -6.771367     -4.583198      4.311811
  C      -8.125853     -4.671084      3.585208
  C      -8.124618     -3.808351      2.329112
  C      -7.968767     -2.309472      2.674315
  C      -7.445170     -2.096177      4.102283
  C      -6.345246     -3.095636      4.473518
  C      -6.270181      2.541836      6.829725
  C      -5.875178      1.199412      6.215135
  C      -4.872414      0.458373      7.081448
  O      -4.556375     -0.801831      6.451014
  C      -3.239059     -1.139859      6.396485
  O      -2.324259     -0.493120      6.884555
  N      -3.093667     -2.306902      5.679370
  C      -1.802076     -2.977692      5.632280
  C      -1.894758     -4.455405      6.045061
  C      -2.425316     -4.565859      7.492013
  C      -1.512899     -3.885808      8.525480
  C      -0.012132     -4.178843      8.285124
  C       0.181321     -5.356700      7.326825
  C      -0.447828     -5.050873      5.963089
  H       0.199411      1.138329      4.984469
  H       1.057218      1.300226      3.432012
  H      -0.199711      0.061356      3.631392
  H      -1.098438      2.004233      2.312396
  H      -0.648009      3.119517      3.605680
  H      -3.073226      2.596299      3.644224
  H      -2.259834      2.056913      5.153849
  H      -3.382092     -1.649513      3.578573
  H      -4.380112     -0.982220      0.861405
  H      -5.095823     -2.283522      1.835108
  H      -4.697921     -4.001385     -0.377480
  H      -4.728798     -2.278491     -0.711749
  H      -3.727032     -3.539241     -2.610620
  H      -2.452127     -4.137745     -1.558914
  H      -1.403035     -2.275612     -2.551522
  H      -2.883344     -1.322630     -2.620068
  H      -2.636962     -0.481496     -0.456510
  H      -0.940583     -0.796119     -0.779467
  H      -1.183671     -3.068767      0.309827
  H      -1.517845     -1.745494      1.425830
  H      -6.874038      0.220382     10.231599
  H      -8.498968      0.020643     10.924376
  H      -8.214937      1.235857      9.660852
  H      -7.716721     -0.589709      7.995580
  H      -9.346210     -0.769019      8.660523
  H      -8.503439     -2.513781     10.254270
  H      -6.853579     -2.316619      9.584115
  H      -8.709693     -4.567462      6.537246
  H      -7.166107     -6.277595      5.633366
  H      -5.822221     -5.210833      6.126265
  H      -8.344634     -5.721654      3.341439
  H      -8.930136     -4.340637      4.266162
  H      -9.045148     -3.977933      1.751337
  H      -7.285551     -4.132884      1.692563
  H      -7.278287     -1.837232      1.959051
  H      -8.930967     -1.786536      2.562906
  H      -8.268449     -2.204984      4.827818
  H      -7.065685     -1.071199      4.221293
  H      -5.997165     -2.901253      5.494683
  H      -5.483827     -2.896789      3.787827
  H      -6.996631      3.069063      6.196830
  H      -5.394481      3.196752      6.951780
  H      -6.726483      2.406408      7.822112
  H      -6.768556      0.570453      6.074794
  H      -5.433247      1.349209      5.217204
  H      -5.287200      0.238588      8.079483
  H      -3.946538      1.035477      7.213475
  H      -3.904212     -2.933350      5.690370
  H      -1.124158     -2.430906      6.301309
  H      -1.380558     -2.918021      4.613243
  H      -3.442374     -4.149446      7.542891
  H      -2.524224     -5.633950      7.737486
  H      -1.683465     -2.798863      8.512917
  H      -1.810243     -4.230498      9.527737
  H       0.501623     -4.368011      9.239394
  H       0.476745     -3.293928      7.843798
  H      -0.274345     -6.264887      7.757455
  H       1.252451     -5.578709      7.199707
  H      -0.469171     -5.956766      5.339354
  H       0.194873     -4.334286      5.423305
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.883426021464
  N      -3.179228     -4.056990      1.666638
  C      -2.674292     -5.195371      0.886194
  C      -2.330117     -6.355521      1.798490
  N      -3.369656     -6.509404      2.855617
  C      -4.659022     -7.029667      2.308443
  C      -5.820483     -6.671579      3.230115
  N      -5.688356     -5.260213      3.585184
  Mo     -3.863987     -4.537559      3.507655
  N      -2.778885     -5.115342      5.089221
  C      -2.987897     -6.548485      5.324262
  C      -2.853774     -7.319408      4.010286
  H      -3.978182     -6.738326      5.778404
  H      -2.245936     -6.964578      6.030729
  H      -3.385196     -8.283328      4.048818
  H      -1.793687     -7.531484      3.816220
  H      -6.757480     -6.893115      2.684624
  H      -5.816498     -7.334184      4.119163
  H      -4.813468     -6.541726      1.336143
  H      -4.591317     -8.120012      2.146642
  H      -1.751536     -4.955302      0.323270
  H      -3.404676     -5.527998      0.120979
  H      -1.395783     -6.132842      2.330947
  H      -2.196644     -7.293996      1.226692
  C       0.099568      1.003649      3.984234
  C      -0.911437      2.016376      3.448213
  C      -2.292831      1.881413      4.074486
  O      -2.817800      0.539676      3.951655
  C      -3.328981      0.198988      2.729606
  O      -3.519918      0.992424      1.811476
  N      -3.583393     -1.135910      2.706994
  C      -4.171311     -1.780803      1.556868
  C      -3.308935     -2.833404      0.824328
  C      -4.074981     -3.115087     -0.513593
  C      -3.158570     -3.281704     -1.727810
  C      -2.334582     -2.006247     -1.991008
  C      -1.945369     -1.282366     -0.682375
  C      -1.915650     -2.238986      0.511060
  C      -7.930742      0.189429      9.986062
  C      -8.261164     -0.838078      8.904962
  C      -7.979269     -2.257695      9.371049
  O      -8.315013     -3.202967      8.327829
  C      -7.257266     -3.771605      7.662637
  O      -6.077099     -3.596126      7.945739
  N      -7.724370     -4.566903      6.663947
  C      -6.853745     -5.239624      5.724178
  C      -6.769079     -4.589339      4.317651
  C      -8.119792     -4.683233      3.580615
  C      -8.129760     -3.802102      2.334116
  C      -7.988136     -2.304234      2.696825
  C      -7.445763     -2.100496      4.118737
  C      -6.341993     -3.101161      4.471928
  C      -6.263513      2.550446      6.788799
  C      -5.867073      1.203601      6.186566
  C      -4.857361      0.480853      7.059408
  O      -4.533574     -0.787468      6.447115
  C      -3.212800     -1.113635      6.375216
  O      -2.294040     -0.449005      6.831788
  N      -3.071423     -2.290481      5.674548
  C      -1.780735     -2.967604      5.630961
  C      -1.878282     -4.444597      6.041654
  C      -2.421608     -4.557128      7.484095
  C      -1.532966     -3.858811      8.525997
  C      -0.024753     -4.102977      8.279005
  C       0.201152     -5.296859      7.348948
  C      -0.430501     -5.037888      5.975891
  H       0.187153      1.066614      5.079576
  H       1.095005      1.175501      3.550586
  H      -0.202889     -0.023568      3.735398
  H      -1.005908      1.923193      2.355600
  H      -0.564988      3.044623      3.647333
  H      -3.002682      2.591189      3.626031
  H      -2.246127      2.040388      5.160951
  H      -3.388191     -1.655363      3.565626
  H      -4.400559     -0.967400      0.857600
  H      -5.122773     -2.268445      1.826853
  H      -4.724793     -3.993987     -0.379951
  H      -4.753918     -2.270551     -0.717851
  H      -3.758366     -3.533849     -2.616527
  H      -2.481568     -4.134399     -1.568527
  H      -1.430573     -2.272499     -2.561421
  H      -2.910314     -1.318715     -2.630730
  H      -2.662259     -0.473680     -0.470835
  H      -0.966650     -0.791119     -0.793167
  H      -1.207837     -3.057469      0.304258
  H      -1.544757     -1.730976      1.413857
  H      -6.865358      0.147465     10.260558
  H      -8.519300      0.012915     10.899376
  H      -8.147699      1.209734      9.640978
  H      -7.663300     -0.642940      8.000867
  H      -9.319785     -0.757966      8.610835
  H      -8.605991     -2.524581     10.235085
  H      -6.921495     -2.385983      9.638703
  H      -8.729194     -4.586239      6.523266
  H      -7.176835     -6.288602      5.623622
  H      -5.836212     -5.230318      6.139233
  H      -8.323711     -5.733860      3.322630
  H      -8.930949     -4.374364      4.262109
  H      -9.049175     -3.973213      1.754863
  H      -7.289036     -4.110766      1.692117
  H      -7.316670     -1.811558      1.977431
  H      -8.959245     -1.793557      2.608562
  H      -8.259488     -2.212210      4.854622
  H      -7.063350     -1.076575      4.238507
  H      -5.978683     -2.903515      5.488085
  H      -5.493097     -2.900091      3.771264
  H      -6.996392      3.067182      6.154296
  H      -5.388873      3.209526      6.897140
  H      -6.713082      2.424748      7.785583
  H      -6.758844      0.569378      6.057840
  H      -5.430292      1.343589      5.185151
  H      -5.270163      0.271723      8.059832
  H      -3.935071      1.065402      7.180549
  H      -3.882297     -2.918713      5.702999
  H      -1.099268     -2.425037      6.298849
  H      -1.357431     -2.911362      4.612095
  H      -3.446530     -4.159421      7.525187
  H      -2.504980     -5.625883      7.732992
  H      -1.738280     -2.777725      8.528048
  H      -1.817266     -4.227322      9.523647
  H       0.501536     -4.249128      9.233744
  H       0.431004     -3.212543      7.813055
  H      -0.231830     -6.206093      7.800882
  H       1.278066     -5.494619      7.230069
  H      -0.449824     -5.964416      5.383169
  H       0.208471     -4.337069      5.411618
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.883950972275
  N      -3.193749     -4.054879      1.664765
  C      -2.686234     -5.190476      0.880851
  C      -2.330327     -6.349911      1.789517
  N      -3.361315     -6.510279      2.852988
  C      -4.652333     -7.036884      2.316336
  C      -5.807273     -6.684558      3.248755
  N      -5.678094     -5.272225      3.600039
  Mo     -3.858301     -4.541158      3.512570
  N      -2.747420     -5.117190      5.080331
  C      -2.968583     -6.547723      5.318046
  C      -2.836904     -7.319485      4.004891
  H      -3.961221     -6.729581      5.771448
  H      -2.231198     -6.968974      6.025972
  H      -3.364843     -8.284987      4.045860
  H      -1.776383     -7.527790      3.807265
  H      -6.747494     -6.912223      2.711856
  H      -5.790769     -7.344715      4.139193
  H      -4.818311     -6.549459      1.345766
  H      -4.580026     -8.126858      2.153872
  H      -1.767590     -4.944435      0.314000
  H      -3.418890     -5.524965      0.118393
  H      -1.393836     -6.123374      2.317023
  H      -2.195944     -7.286418      1.215134
  C       0.091439      1.014666      4.004534
  C      -0.926284      2.015611      3.459281
  C      -2.307255      1.874921      4.084688
  O      -2.827679      0.531847      3.957749
  C      -3.344684      0.195859      2.736081
  O      -3.542686      0.993480      1.823554
  N      -3.604128     -1.138173      2.710128
  C      -4.194283     -1.779727      1.558660
  C      -3.333352     -2.832058      0.823742
  C      -4.107476     -3.120825     -0.507909
  C      -3.199494     -3.285567     -1.728586
  C      -2.382461     -2.007020     -1.999686
  C      -1.987626     -1.278872     -0.695464
  C      -1.944628     -2.232117      0.499993
  C      -7.895205      0.178935      9.899012
  C      -8.213678     -0.862944      8.828006
  C      -8.047269     -2.280615      9.352983
  O      -8.368208     -3.245212      8.323304
  C      -7.300663     -3.790192      7.655573
  O      -6.123060     -3.592991      7.936738
  N      -7.754513     -4.586843      6.651869
  C      -6.871020     -5.256938      5.720513
  C      -6.760217     -4.595791      4.321266
  C      -8.105341     -4.662185      3.566817
  C      -8.098253     -3.749102      2.341385
  C      -7.965142     -2.260529      2.745211
  C      -7.405084     -2.094407      4.165706
  C      -6.309857     -3.115055      4.484991
  C      -6.241100      2.551180      6.771224
  C      -5.841215      1.201693      6.178461
  C      -4.828302      0.491372      7.057148
  O      -4.505240     -0.786632      6.463741
  C      -3.183553     -1.106178      6.372717
  O      -2.260037     -0.433342      6.808737
  N      -3.048335     -2.289476      5.683518
  C      -1.759320     -2.972375      5.642705
  C      -1.862118     -4.449402      6.049171
  C      -2.423848     -4.568976      7.484524
  C      -1.553936     -3.875461      8.546056
  C      -0.040072     -4.089201      8.309571
  C       0.218403     -5.274283      7.377697
  C      -0.414026     -5.039661      5.999208
  H       0.178727      1.089327      5.099099
  H       1.085686      1.187911      3.568967
  H      -0.204947     -0.016952      3.767198
  H      -1.018959      1.914814      2.367007
  H      -0.587967      3.047714      3.651923
  H      -3.019569      2.583422      3.638090
  H      -2.261114      2.031193      5.171512
  H      -3.384382     -1.667465      3.556368
  H      -4.423625     -0.964046      0.862037
  H      -5.148920     -2.263367      1.828129
  H      -4.751314     -4.002512     -0.365315
  H      -4.792148     -2.280183     -0.709326
  H      -3.805199     -3.541037     -2.612357
  H      -2.517777     -4.135379     -1.574044
  H      -1.481037     -2.270105     -2.575345
  H      -2.965192     -1.322713     -2.636368
  H      -2.706279     -0.472653     -0.480973
  H      -1.011765     -0.783929     -0.815366
  H      -1.233790     -3.047016      0.290808
  H      -1.570229     -1.719261      1.398449
  H      -6.854416      0.086316     10.245945
  H      -8.551531      0.066638     10.775328
  H      -8.028754      1.197778      9.509949
  H      -7.546584     -0.731936      7.961637
  H      -9.244094     -0.733451      8.460779
  H      -8.745499     -2.485289     10.177827
  H      -7.019127     -2.458416      9.697326
  H      -8.758876     -4.627519      6.514173
  H      -7.195733     -6.303761      5.608204
  H      -5.860211     -5.254072      6.153912
  H      -8.315773     -5.704412      3.281706
  H      -8.921061     -4.362525      4.246291
  H      -9.008190     -3.906403      1.743629
  H      -7.247291     -4.039961      1.704423
  H      -7.309532     -1.739535      2.031329
  H      -8.942629     -1.757769      2.685980
  H      -8.211811     -2.213459      4.907732
  H      -7.008051     -1.078129      4.303769
  H      -5.926676     -2.935382      5.497315
  H      -5.472695     -2.916019      3.770222
  H      -6.978189      3.058928      6.134175
  H      -5.368854      3.214761      6.871322
  H      -6.687556      2.431448      7.770263
  H      -6.731347      0.563543      6.056557
  H      -5.405094      1.335435      5.176005
  H      -5.237533      0.295383      8.061204
  H      -3.905516      1.077152      7.167232
  H      -3.860499     -2.913992      5.723934
  H      -1.074212     -2.432855      6.307964
  H      -1.336581     -2.921145      4.623501
  H      -3.450186     -4.174168      7.513727
  H      -2.508930     -5.639466      7.725830
  H      -1.777430     -2.798218      8.568153
  H      -1.838823     -4.268299      9.534299
  H       0.478050     -4.231558      9.269374
  H       0.405798     -3.186991      7.857407
  H      -0.192878     -6.193058      7.830178
  H       1.300128     -5.446578      7.263338
  H      -0.429781     -5.979382      5.427840
  H       0.221742     -4.348886      5.419492
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.884382215509
  N      -3.204345     -4.048935      1.670223
  C      -2.690249     -5.180020      0.882952
  C      -2.323225     -6.338619      1.787704
  N      -3.350023     -6.508305      2.852564
  C      -4.639780     -7.041743      2.319304
  C      -5.791444     -6.698114      3.259054
  N      -5.667922     -5.285190      3.610212
  Mo     -3.853352     -4.543482      3.522095
  N      -2.722402     -5.121309      5.078835
  C      -2.954453     -6.550853      5.313357
  C      -2.818964     -7.319593      4.000006
  H      -3.950425     -6.728323      5.761644
  H      -2.223502     -6.978660      6.023980
  H      -3.341504     -8.287951      4.038551
  H      -1.757165     -7.520821      3.800910
  H      -6.733555     -6.931057      2.727817
  H      -5.764969     -7.358064      4.148985
  H      -4.813708     -6.552450      1.351289
  H      -4.560626     -8.130740      2.153940
  H      -1.775491     -4.925402      0.313897
  H      -3.423068     -5.517148      0.121926
  H      -1.387695     -6.106860      2.314797
  H      -2.183631     -7.272320      1.210048
  C       0.103789      1.050407      3.972800
  C      -0.934158      2.034133      3.434763
  C      -2.305048      1.878222      4.077783
  O      -2.814104      0.530938      3.952964
  C      -3.350668      0.197172      2.738720
  O      -3.564073      0.996734      1.831771
  N      -3.618106     -1.135274      2.715970
  C      -4.212742     -1.775245      1.565598
  C      -3.356292     -2.828655      0.828137
  C      -4.145890     -3.126277     -0.492970
  C      -3.253422     -3.288731     -1.724985
  C      -2.446614     -2.006598     -2.009142
  C      -2.039355     -1.272892     -0.711850
  C      -1.974441     -2.222665      0.485711
  C      -7.844972      0.134343      9.830565
  C      -8.142405     -0.913316      8.759297
  C      -8.129130     -2.322062      9.331851
  O      -8.436429     -3.299937      8.310952
  C      -7.358316     -3.819747      7.642414
  O      -6.185308     -3.600258      7.926832
  N      -7.795374     -4.617286      6.631630
  C      -6.896212     -5.281785      5.708807
  C      -6.753814     -4.606472      4.320345
  C      -8.086714     -4.642380      3.539739
  C      -8.047019     -3.692318      2.342276
  C      -7.942054     -2.217823      2.798873
  C      -7.372516     -2.095723      4.221356
  C      -6.284485     -3.133671      4.506344
  C      -6.195392      2.570269      6.745897
  C      -5.806336      1.210015      6.170804
  C      -4.793223      0.507131      7.055288
  O      -4.479025     -0.783259      6.483468
  C      -3.158799     -1.106053      6.384158
  O      -2.230742     -0.432499      6.810165
  N      -3.030223     -2.292920      5.701983
  C      -1.744055     -2.981450      5.666547
  C      -1.854986     -4.458078      6.067159
  C      -2.438769     -4.582206      7.493136
  C      -1.592698     -3.880767      8.569391
  C      -0.072960     -4.065564      8.350006
  C       0.214248     -5.253084      7.431565
  C      -0.408303     -5.049534      6.042400
  H       0.204952      1.134798      5.065360
  H       1.089811      1.232492      3.522426
  H      -0.182625      0.013159      3.748279
  H      -1.039366      1.927049      2.344058
  H      -0.607700      3.071725      3.618089
  H      -3.029931      2.581003      3.642484
  H      -2.246861      2.032047      5.164484
  H      -3.374638     -1.673166      3.550141
  H      -4.443122     -0.958069      0.870794
  H      -5.170643     -2.251845      1.837404
  H      -4.781132     -4.011752     -0.336986
  H      -4.839502     -2.291353     -0.688028
  H      -3.869075     -3.549148     -2.600406
  H      -2.564910     -4.134269     -1.577975
  H      -1.550779     -2.266213     -2.594836
  H      -3.040580     -1.326636     -2.640007
  H      -2.759978     -0.470439     -0.490166
  H      -1.068378     -0.772298     -0.847402
  H      -1.260973     -3.033142      0.269289
  H      -1.591866     -1.704680      1.377573
  H      -6.847902     -0.019058     10.271086
  H      -8.581430      0.093028     10.647271
  H      -7.871556      1.148095      9.407840
  H      -7.392103     -0.857411      7.954962
  H      -9.124019     -0.722835      8.297196
  H      -8.908516     -2.451368     10.096470
  H      -7.150239     -2.561527      9.770468
  H      -8.798579     -4.683816      6.497561
  H      -7.222948     -6.325834      5.582765
  H      -5.894836     -5.286207      6.164941
  H      -8.300464     -5.673720      3.219961
  H      -8.913508     -4.353608      4.210379
  H      -8.933311     -3.837721      1.707434
  H      -7.170522     -3.955836      1.727806
  H      -7.305589     -1.656250      2.098742
  H      -8.931456     -1.735912      2.767135
  H      -8.175480     -2.230515      4.964203
  H      -6.965685     -1.087360      4.386089
  H      -5.890884     -2.979182      5.518639
  H      -5.454098     -2.928624      3.784448
  H      -6.933894      3.071384      6.105149
  H      -5.319565      3.231205      6.830614
  H      -6.636407      2.467669      7.749170
  H      -6.700740      0.575256      6.064578
  H      -5.374597      1.326300      5.164463
  H      -5.198775      0.328436      8.063956
  H      -3.865971      1.088297      7.152449
  H      -3.846081     -2.909542      5.742512
  H      -1.056537     -2.446099      6.332240
  H      -1.319575     -2.934143      4.647989
  H      -3.469387     -4.197389      7.506662
  H      -2.516602     -5.653695      7.732792
  H      -1.835415     -2.807802      8.597208
  H      -1.881013     -4.285750      9.551745
  H       0.436023     -4.194697      9.316884
  H       0.362409     -3.157407      7.900496
  H      -0.188446     -6.172136      7.891010
  H       1.299370     -5.411486      7.330578
  H      -0.418985     -6.005456      5.498897
  H       0.229365     -4.374044      5.447282
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.884712856750
  N      -3.215102     -4.037135      1.679084
  C      -2.694509     -5.162481      0.886978
  C      -2.310877     -6.319866      1.786511
  N      -3.332205     -6.504561      2.854028
  C      -4.617440     -7.053522      2.323764
  C      -5.768142     -6.723313      3.269275
  N      -5.658704     -5.308452      3.617605
  Mo     -3.853412     -4.546000      3.531633
  N      -2.707836     -5.120086      5.083829
  C      -2.941597     -6.551097      5.311100
  C      -2.788254     -7.313159      3.997138
  H      -3.942184     -6.732714      5.747142
  H      -2.218384     -6.981485      6.028294
  H      -3.293259     -8.290974      4.030218
  H      -1.722446     -7.493079      3.799664
  H      -6.711190     -6.967074      2.744341
  H      -5.728641     -7.381789      4.159475
  H      -4.801263     -6.565080      1.357417
  H      -4.524828     -8.141117      2.157282
  H      -1.786776     -4.896949      0.311972
  H      -3.429199     -5.504274      0.130156
  H      -1.376664     -6.079604      2.311893
  H      -2.163297     -7.249648      1.204277
  C       0.116335      1.075429      3.955776
  C      -0.935361      2.045275      3.419422
  C      -2.299197      1.880047      4.074488
  O      -2.801405      0.530414      3.951888
  C      -3.361465      0.201223      2.747146
  O      -3.585500      1.002723      1.844488
  N      -3.637966     -1.129100      2.727543
  C      -4.236375     -1.767609      1.578030
  C      -3.384187     -2.819849      0.835410
  C      -4.192401     -3.128315     -0.473173
  C      -3.318652     -3.285327     -1.718823
  C      -2.527788     -1.997249     -2.018132
  C      -2.105729     -1.257589     -0.728684
  C      -2.012148     -2.204747      0.469714
  C      -7.770364      0.083864      9.755787
  C      -8.047999     -0.969625      8.685163
  C      -8.198375     -2.355227      9.292302
  O      -8.500217     -3.346417      8.282359
  C      -7.414297     -3.855973      7.621285
  O      -6.246132     -3.619477      7.911754
  N      -7.836086     -4.661198      6.609792
  C      -6.922135     -5.319966      5.695397
  C      -6.751073     -4.631215      4.318048
  C      -8.067279     -4.642667      3.508350
  C      -7.983512     -3.662492      2.337742
  C      -7.924442     -2.203582      2.841675
  C      -7.352720     -2.115506      4.267764
  C      -6.270317     -3.165232      4.530228
  C      -6.119925      2.629278      6.709890
  C      -5.760922      1.249800      6.160024
  C      -4.758504      0.542343      7.053924
  O      -4.464259     -0.762488      6.503094
  C      -3.147251     -1.096778      6.398384
  O      -2.213205     -0.426239      6.815870
  N      -3.027965     -2.288942      5.725122
  C      -1.744486     -2.981786      5.695417
  C      -1.859005     -4.458817      6.089687
  C      -2.461814     -4.590600      7.507075
  C      -1.633217     -3.889098      8.597253
  C      -0.108744     -4.064728      8.401333
  C       0.196560     -5.245283      7.480532
  C      -0.411336     -5.046589      6.083681
  H       0.228947      1.173180      5.046093
  H       1.095915      1.259527      3.492281
  H      -0.164985      0.033451      3.747125
  H      -1.048623      1.930023      2.330336
  H      -0.617815      3.087259      3.593606
  H      -3.031951      2.579056      3.646298
  H      -2.233759      2.032734      5.161172
  H      -3.381275     -1.674522      3.552974
  H      -4.472056     -0.949881      0.885490
  H      -5.193647     -2.240987      1.853448
  H      -4.814848     -4.020144     -0.303032
  H      -4.898829     -2.302003     -0.659063
  H      -3.945070     -3.553536     -2.584218
  H      -2.619932     -4.123868     -1.580329
  H      -1.639206     -2.250636     -2.617497
  H      -3.137659     -1.323475     -2.640466
  H      -2.829952     -0.461558     -0.496160
  H      -1.142300     -0.747834     -0.882396
  H      -1.294786     -3.008739      0.242435
  H      -1.619550     -1.681614      1.354088
  H      -6.832418     -0.129049     10.290326
  H      -8.579367      0.120634     10.501041
  H      -7.681380      1.083895      9.309716
  H      -7.224173     -0.996003      7.955069
  H      -8.966130     -0.720414      8.129507
  H      -9.049062     -2.399394      9.986807
  H      -7.283662     -2.653368      9.824782
  H      -8.837782     -4.749017      6.477567
  H      -7.251785     -6.361117      5.556750
  H      -5.930711     -5.330522      6.173001
  H      -8.278851     -5.664030      3.157195
  H      -8.909977     -4.362224      4.163167
  H      -8.831741     -3.801223      1.651822
  H      -7.070117     -3.897462      1.765574
  H      -7.310538     -1.599077      2.157294
  H      -8.930166     -1.755104      2.829581
  H      -8.155689     -2.264129      5.007538
  H      -6.941230     -1.113456      4.455853
  H      -5.878293     -3.033915      5.546162
  H      -5.439248     -2.951910      3.809681
  H      -6.850362      3.132032      6.061275
  H      -5.231060      3.274374      6.778622
  H      -6.559034      2.556208      7.716563
  H      -6.668072      0.631018      6.070522
  H      -5.331412      1.337939      5.149992
  H      -5.166299      0.385370      8.065609
  H      -3.821199      1.108510      7.142515
  H      -3.848754     -2.897346      5.767753
  H      -1.056624     -2.449692      6.363073
  H      -1.317334     -2.935991      4.677945
  H      -3.494236     -4.210305      7.508550
  H      -2.537520     -5.663361      7.742193
  H      -1.882810     -2.817655      8.624738
  H      -1.934034     -4.297551      9.574371
  H       0.384322     -4.202506      9.375632
  H       0.329670     -3.150396      7.968887
  H      -0.208395     -6.166882      7.932614
  H       1.283397     -5.399534      7.392335
  H      -0.413121     -6.006808      5.547960
  H       0.229769     -4.372816      5.490382
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.884872198998
  N      -3.213519     -4.030995      1.681256
  C      -2.691675     -5.153525      0.885957
  C      -2.302535     -6.312017      1.781678
  N      -3.321842     -6.503602      2.850752
  C      -4.604351     -7.059991      2.320498
  C      -5.755887     -6.736630      3.267217
  N      -5.654789     -5.320871      3.614206
  Mo     -3.853823     -4.548164      3.531032
  N      -2.711922     -5.120551      5.087277
  C      -2.935302     -6.554720      5.307269
  C      -2.770170     -7.310070      3.991287
  H      -3.936207     -6.746593      5.737538
  H      -2.211836     -6.982491      6.026017
  H      -3.263396     -8.294198      4.019865
  H      -1.702097     -7.475809      3.794801
  H      -6.699224     -6.985975      2.745117
  H      -5.710512     -7.394671      4.157491
  H      -4.791499     -6.571740      1.354763
  H      -4.505037     -8.146733      2.153040
  H      -1.786798     -4.883951      0.308388
  H      -3.427312     -5.496179      0.130620
  H      -1.368148     -6.070058      2.305637
  H      -2.153129     -7.239784      1.196420
  C       0.132627      1.077839      4.027282
  C      -0.907688      2.037300      3.451136
  C      -2.285642      1.880057      4.077776
  O      -2.787668      0.530612      3.954029
  C      -3.348336      0.202686      2.749585
  O      -3.565810      1.003478      1.844408
  N      -3.633129     -1.125671      2.732747
  C      -4.237931     -1.763002      1.585942
  C      -3.392225     -2.815186      0.836598
  C      -4.214500     -3.126737     -0.463079
  C      -3.355031     -3.277469     -1.719195
  C      -2.574250     -1.985567     -2.026166
  C      -2.136716     -1.247968     -0.740495
  C      -2.025372     -2.198419      0.454365
  C      -7.757197      0.101243      9.724659
  C      -8.017777     -0.958179      8.655577
  C      -8.181313     -2.338739      9.270340
  O      -8.489894     -3.335661      8.266707
  C      -7.406572     -3.862770      7.615416
  O      -6.238025     -3.634676      7.910549
  N      -7.830540     -4.675055      6.610427
  C      -6.918570     -5.335470      5.695154
  C      -6.749863     -4.647793      4.317279
  C      -8.063899     -4.667846      3.505519
  C      -7.980592     -3.681111      2.341266
  C      -7.954444     -2.226735      2.855807
  C      -7.368329     -2.136136      4.276840
  C      -6.276608     -3.179202      4.528361
  C      -6.100506      2.650627      6.686631
  C      -5.747880      1.266461      6.143572
  C      -4.760059      0.551420      7.048297
  O      -4.470011     -0.754966      6.498942
  C      -3.153700     -1.096380      6.405841
  O      -2.220637     -0.432586      6.835255
  N      -3.034740     -2.287435      5.730606
  C      -1.751813     -2.979635      5.699680
  C      -1.864805     -4.457341      6.093060
  C      -2.468835     -4.589077      7.509492
  C      -1.640116     -3.883949      8.596754
  C      -0.115741     -4.076872      8.411543
  C       0.182044     -5.257146      7.487130
  C      -0.415673     -5.043680      6.088731
  H       0.225164      1.199187      5.117150
  H       1.120938      1.250638      3.578088
  H      -0.146834      0.031928      3.836702
  H      -0.996134      1.903615      2.361882
  H      -0.595634      3.082580      3.615409
  H      -3.007497      2.577063      3.628456
  H      -2.244284      2.040715      5.164535
  H      -3.385516     -1.670972      3.561165
  H      -4.479690     -0.945601      0.895153
  H      -5.191889     -2.237266      1.868047
  H      -4.828852     -4.023037     -0.286899
  H      -4.929022     -2.305154     -0.638943
  H      -3.989678     -3.548401     -2.577714
  H      -2.650220     -4.112297     -1.589099
  H      -1.693386     -2.233937     -2.639044
  H      -3.196011     -1.312857     -2.637885
  H      -2.859961     -0.454646     -0.495901
  H      -1.177130     -0.734953     -0.905985
  H      -1.309919     -3.000627      0.214717
  H      -1.621479     -1.677539      1.335076
  H      -6.829847     -0.110318     10.277630
  H      -8.579984      0.143984     10.454601
  H      -7.658013      1.098634      9.274685
  H      -7.182360     -0.990090      7.939671
  H      -8.926826     -0.710508      8.084218
  H      -9.035397     -2.370066      9.961456
  H      -7.271374     -2.639729      9.809828
  H      -8.832577     -4.758385      6.477361
  H      -7.251999     -6.375667      5.557802
  H      -5.927513     -5.348163      6.171844
  H      -8.263314     -5.689586      3.148587
  H      -8.912348     -4.398819      4.158350
  H      -8.814162     -3.828684      1.639415
  H      -7.053532     -3.897937      1.783549
  H      -7.365552     -1.601103      2.168200
  H      -8.972412     -1.806460      2.859125
  H      -8.163214     -2.291521      5.023882
  H      -6.963114     -1.131336      4.463288
  H      -5.876890     -3.047744      5.541072
  H      -5.453502     -2.959448      3.799168
  H      -6.819949      3.158376      6.029775
  H      -5.206976      3.288400      6.762767
  H      -6.549707      2.584556      7.689385
  H      -6.658947      0.654671      6.045733
  H      -5.308017      1.349297      5.137509
  H      -5.179717      0.397881      8.055839
  H      -3.819418      1.110390      7.146649
  H      -3.857101     -2.893032      5.767750
  H      -1.064069     -2.447982      6.368475
  H      -1.324950     -2.931568      4.682110
  H      -3.501597     -4.209667      7.509980
  H      -2.543163     -5.661450      7.746833
  H      -1.879971     -2.809909      8.609439
  H      -1.951756     -4.276996      9.576748
  H       0.369428     -4.225815      9.388187
  H       0.334623     -3.165608      7.985114
  H      -0.236786     -6.176349      7.931479
  H       1.267570     -5.423326      7.404490
  H      -0.413248     -5.997393      5.541386
  H       0.229616     -4.362537      5.508469
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885028554769
  N      -3.218974     -4.023391      1.684639
  C      -2.700971     -5.142723      0.882913
  C      -2.296149     -6.300580      1.772184
  N      -3.305879     -6.501577      2.849747
  C      -4.586903     -7.067896      2.325718
  C      -5.736615     -6.753631      3.277785
  N      -5.644138     -5.337711      3.621393
  Mo     -3.851516     -4.549438      3.536237
  N      -2.705635     -5.119057      5.091383
  C      -2.915490     -6.555910      5.305515
  C      -2.739597     -7.302947      3.986121
  H      -3.915623     -6.760365      5.731613
  H      -2.189614     -6.979343      6.024974
  H      -3.216457     -8.295525      4.011535
  H      -1.669267     -7.449454      3.788019
  H      -6.682518     -7.010525      2.763894
  H      -5.679169     -7.409854      4.168869
  H      -4.782227     -6.580866      1.360930
  H      -4.479236     -8.153541      2.157154
  H      -1.804535     -4.869359      0.293931
  H      -3.443505     -5.489466      0.136173
  H      -1.358167     -6.054165      2.287146
  H      -2.146488     -7.226229      1.183400
  C       0.167581      1.059699      4.074316
  C      -0.863313      2.007964      3.463479
  C      -2.249068      1.867325      4.076096
  O      -2.757623      0.520042      3.952876
  C      -3.330619      0.198432      2.753162
  O      -3.541454      1.000634      1.847185
  N      -3.632512     -1.125939      2.739491
  C      -4.250533     -1.756288      1.596294
  C      -3.416114     -2.810600      0.837892
  C      -4.257843     -3.128618     -0.447816
  C      -3.418585     -3.265482     -1.719265
  C      -2.657807     -1.964710     -2.036287
  C      -2.193890     -1.233527     -0.756030
  C      -2.057790     -2.189813      0.431671
  C      -7.761764      0.091917      9.716392
  C      -7.998296     -0.966831      8.640708
  C      -8.204597     -2.342382      9.254037
  O      -8.509757     -3.338288      8.246797
  C      -7.423710     -3.882134      7.612584
  O      -6.257388     -3.672551      7.929099
  N      -7.842783     -4.687892      6.600724
  C      -6.928099     -5.352300      5.692979
  C      -6.742541     -4.661274      4.318175
  C      -8.046459     -4.677244      3.492244
  C      -7.943409     -3.691758      2.329783
  C      -7.924173     -2.239197      2.844065
  C      -7.340196     -2.143815      4.266358
  C      -6.261452     -3.196774      4.534731
  C      -6.076324      2.674908      6.665363
  C      -5.733673      1.283866      6.133271
  C      -4.758433      0.564605      7.048775
  O      -4.471127     -0.743217      6.500961
  C      -3.154351     -1.088702      6.416850
  O      -2.222946     -0.427592      6.853088
  N      -3.034544     -2.279525      5.741355
  C      -1.753625     -2.973097      5.709919
  C      -1.866865     -4.452535      6.101049
  C      -2.480888     -4.585924      7.512660
  C      -1.662600     -3.869499      8.599865
  C      -0.136616     -4.064628      8.425463
  C       0.167623     -5.251385      7.509655
  C      -0.413698     -5.033543      6.106285
  H       0.256837      1.216376      5.159977
  H       1.158881      1.210125      3.623637
  H      -0.120259      0.010545      3.917226
  H      -0.939390      1.848689      2.376604
  H      -0.550646      3.056103      3.607025
  H      -2.960217      2.565470      3.612445
  H      -2.219192      2.035310      5.162130
  H      -3.390999     -1.671925      3.569197
  H      -4.492051     -0.936907      0.907903
  H      -5.203396     -2.228645      1.883255
  H      -4.856546     -4.034278     -0.265090
  H      -4.986748     -2.316195     -0.607138
  H      -4.064485     -3.542339     -2.567443
  H      -2.701801     -4.092363     -1.602582
  H      -1.791447     -2.200537     -2.674498
  H      -3.301945     -1.293397     -2.626064
  H      -2.912632     -0.442647     -0.491653
  H      -1.238582     -0.718151     -0.937574
  H      -1.344686     -2.988661      0.174564
  H      -1.637729     -1.672476      1.307172
  H      -6.858383     -0.131861     10.303454
  H      -8.610689      0.147732     10.415129
  H      -7.632120      1.087201      9.269273
  H      -7.139417     -1.011861      7.955040
  H      -8.883594     -0.706956      8.038154
  H      -9.078544     -2.351798      9.920451
  H      -7.315376     -2.657773      9.819097
  H      -8.843792     -4.755495      6.451739
  H      -7.275159     -6.386795      5.543663
  H      -5.941538     -5.383886      6.176201
  H      -8.240382     -5.699643      3.133912
  H      -8.903084     -4.408829      4.135063
  H      -8.763508     -3.836051      1.611393
  H      -7.007181     -3.911353      1.788544
  H      -7.339773     -1.610775      2.154740
  H      -8.944845     -1.825749      2.847200
  H      -8.140239     -2.284229      5.010981
  H      -6.926710     -1.141576      4.447709
  H      -5.872853     -3.068019      5.551846
  H      -5.428360     -2.982408      3.811580
  H      -6.787314      3.186299      6.002310
  H      -5.176895      3.304312      6.742297
  H      -6.530428      2.620696      7.666761
  H      -6.649388      0.679699      6.030788
  H      -5.286384      1.357607      5.129580
  H      -5.188582      0.415838      8.052548
  H      -3.815904      1.118929      7.153936
  H      -3.859125     -2.883404      5.769692
  H      -1.068149     -2.443181      6.383098
  H      -1.323136     -2.921489      4.694212
  H      -3.516278     -4.213528      7.504558
  H      -2.549818     -5.657843      7.753549
  H      -1.903044     -2.795490      8.597937
  H      -1.982471     -4.251989      9.581373
  H       0.344541     -4.204479      9.405094
  H       0.313165     -3.156767      7.990472
  H      -0.259452     -6.168736      7.950435
  H       1.253538     -5.420501      7.438929
  H      -0.402263     -5.981839      5.549511
  H       0.237032     -4.345511      5.540339
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885159226375
  N      -3.220141     -4.020122      1.688608
  C      -2.705161     -5.137319      0.881386
  C      -2.286535     -6.293662      1.766014
  N      -3.289749     -6.503181      2.848873
  C      -4.568356     -7.079614      2.328836
  C      -5.718945     -6.774323      3.283461
  N      -5.635518     -5.357907      3.623985
  Mo     -3.850600     -4.555439      3.539239
  N      -2.706050     -5.120218      5.097059
  C      -2.902669     -6.559306      5.306011
  C      -2.713734     -7.299269      3.983975
  H      -3.902855     -6.775651      5.726351
  H      -2.176004     -6.977718      6.027537
  H      -3.175917     -8.299144      4.005643
  H      -1.641073     -7.429251      3.787497
  H      -6.665378     -7.039184      2.774786
  H      -5.652404     -7.428250      4.175764
  H      -4.769472     -6.594487      1.364113
  H      -4.452276     -8.164444      2.160442
  H      -1.816392     -4.860885      0.282324
  H      -3.454140     -5.488363      0.142807
  H      -1.347005     -6.041473      2.275180
  H      -2.133749     -7.217358      1.175159
  C       0.185269      1.059153      4.109554
  C      -0.840541      1.997874      3.475977
  C      -2.231888      1.864533      4.077439
  O      -2.739140      0.516197      3.955180
  C      -3.325554      0.197431      2.761452
  O      -3.541196      1.000661      1.857248
  N      -3.631350     -1.125936      2.749593
  C      -4.258924     -1.754647      1.611303
  C      -3.430015     -2.807301      0.843883
  C      -4.281215     -3.128096     -0.434264
  C      -3.452560     -3.244125     -1.714853
  C      -2.712854     -1.931119     -2.030224
  C      -2.230354     -1.212511     -0.749646
  C      -2.077646     -2.180113      0.426678
  C      -7.767268      0.109710      9.671506
  C      -7.993689     -0.959430      8.603576
  C      -8.195691     -2.330971      9.227835
  O      -8.504412     -3.333621      8.228406
  C      -7.420350     -3.892124      7.602676
  O      -6.253512     -3.690202      7.922559
  N      -7.841379     -4.703101      6.596095
  C      -6.928555     -5.372949      5.691923
  C      -6.735915     -4.681310      4.318305
  C      -8.036150     -4.694077      3.486450
  C      -7.935561     -3.689245      2.340913
  C      -7.939142     -2.246566      2.879279
  C      -7.333462     -2.162627      4.293656
  C      -6.252340     -3.218898      4.541102
  C      -6.064497      2.696204      6.620921
  C      -5.725417      1.298495      6.105321
  C      -4.753010      0.586645      7.029358
  O      -4.466829     -0.725166      6.490809
  C      -3.150279     -1.076805      6.417487
  O      -2.218424     -0.415877      6.852740
  N      -3.033342     -2.271624      5.749114
  C      -1.756046     -2.970675      5.713300
  C      -1.870351     -4.450400      6.106769
  C      -2.489610     -4.582754      7.516328
  C      -1.667899     -3.879719      8.609051
  C      -0.144426     -4.110766      8.454251
  C       0.150311     -5.284170      7.517198
  C      -0.414807     -5.028402      6.114392
  H       0.274395      1.240786      5.191349
  H       1.177729      1.194478      3.656713
  H      -0.107974      0.008215      3.976266
  H      -0.907755      1.821980      2.390994
  H      -0.528888      3.048095      3.605776
  H      -2.937627      2.559855      3.601959
  H      -2.211554      2.039895      5.162461
  H      -3.388096     -1.671815      3.578409
  H      -4.507112     -0.935570      0.925203
  H      -5.207162     -2.230887      1.905792
  H      -4.863654     -4.044639     -0.252986
  H      -5.024931     -2.326246     -0.578952
  H      -4.102465     -3.524824     -2.558689
  H      -2.722486     -4.061373     -1.610029
  H      -1.858229     -2.148418     -2.690483
  H      -3.377377     -1.259394     -2.596448
  H      -2.945065     -0.424968     -0.466140
  H      -1.277565     -0.695249     -0.938711
  H      -1.365382     -2.974056      0.153697
  H      -1.648609     -1.670230      1.302329
  H      -6.866769     -0.105952     10.266410
  H      -8.621044      0.168738     10.364008
  H      -7.637992      1.101687      9.216933
  H      -7.132741     -1.004879      7.920665
  H      -8.878958     -0.708939      7.997095
  H      -9.067821     -2.334338      9.896751
  H      -7.304355     -2.641242      9.791682
  H      -8.841838     -4.755893      6.436856
  H      -7.282729     -6.404883      5.538957
  H      -5.943054     -5.412380      6.177585
  H      -8.218062     -5.713252      3.112650
  H      -8.898303     -4.444700      4.129462
  H      -8.746430     -3.829620      1.611083
  H      -6.992178     -3.888829      1.804532
  H      -7.382900     -1.593206      2.189885
  H      -8.969140     -1.858106      2.907823
  H      -8.123385     -2.308241      5.048041
  H      -6.917228     -1.162149      4.477946
  H      -5.852085     -3.099578      5.555120
  H      -5.429080     -2.997176      3.807210
  H      -6.774072      3.202563      5.952536
  H      -5.163096      3.323750      6.690723
  H      -6.518447      2.655346      7.623045
  H      -6.642502      0.695441      6.007754
  H      -5.276731      1.360371      5.101318
  H      -5.185723      0.446890      8.033052
  H      -3.810550      1.141513      7.131932
  H      -3.862563     -2.869784      5.772735
  H      -1.067821     -2.441794      6.384748
  H      -1.327681     -2.920571      4.696612
  H      -3.520184     -4.197538      7.505074
  H      -2.573803     -5.654510      7.752710
  H      -1.883421     -2.800599      8.596968
  H      -2.009187     -4.247686      9.588873
  H       0.317524     -4.282324      9.437724
  H       0.333620     -3.205299      8.044615
  H      -0.291370     -6.205256      7.935416
  H       1.234632     -5.465148      7.452142
  H      -0.395236     -5.958565      5.528126
  H       0.242776     -4.323127      5.578255
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885287199093
  N      -3.227197     -4.013414      1.689590
  C      -2.709608     -5.126177      0.877453
  C      -2.277119     -6.280981      1.757344
  N      -3.272552     -6.499858      2.845374
  C      -4.548776     -7.088197      2.331799
  C      -5.699608     -6.792889      3.290162
  N      -5.625101     -5.376251      3.629236
  Mo     -3.850374     -4.557788      3.541021
  N      -2.701327     -5.115271      5.097793
  C      -2.884256     -6.556392      5.302958
  C      -2.685552     -7.290018      3.978577
  H      -3.882946     -6.784098      5.721313
  H      -2.154517     -6.969280      6.024212
  H      -3.132721     -8.296855      3.997671
  H      -1.610895     -7.403709      3.782194
  H      -6.645863     -7.065702      2.785592
  H      -5.624077     -7.444986      4.183003
  H      -4.757813     -6.606326      1.367181
  H      -4.423423     -8.172278      2.164515
  H      -1.826759     -4.843128      0.272816
  H      -3.460770     -5.481467      0.142796
  H      -1.336532     -6.022324      2.261676
  H      -2.120238     -7.202332      1.164250
  C       0.207806      1.027287      4.144455
  C      -0.802250      1.969602      3.491329
  C      -2.201175      1.854783      4.079314
  O      -2.719491      0.510341      3.957444
  C      -3.318440      0.197925      2.768066
  O      -3.536913      1.004437      1.867430
  N      -3.632991     -1.123403      2.756571
  C      -4.272360     -1.748594      1.623272
  C      -3.451520     -2.801970      0.846633
  C      -4.317509     -3.128147     -0.419166
  C      -3.503968     -3.240964     -1.709433
  C      -2.777722     -1.923665     -2.036097
  C      -2.270743     -1.206748     -0.763648
  C      -2.104729     -2.172977      0.412247
  C      -7.783063      0.111934      9.624427
  C      -8.011056     -0.967242      8.566885
  C      -8.208848     -2.334624      9.202731
  O      -8.516086     -3.343606      8.210495
  C      -7.430442     -3.906983      7.591716
  O      -6.264123     -3.706482      7.914887
  N      -7.849312     -4.721792      6.587363
  C      -6.934562     -5.395411      5.688339
  C      -6.726660     -4.699271      4.318174
  C      -8.021970     -4.698823      3.476876
  C      -7.915984     -3.677548      2.346656
  C      -7.922323     -2.242793      2.905853
  C      -7.305353     -2.175045      4.316626
  C      -6.231587     -3.241961      4.549841
  C      -6.050624      2.718305      6.608788
  C      -5.716741      1.317504      6.099354
  C      -4.746368      0.606668      7.025910
  O      -4.463207     -0.707856      6.492544
  C      -3.147122     -1.063858      6.423244
  O      -2.214354     -0.406254      6.861898
  N      -3.032389     -2.259128      5.756701
  C      -1.757326     -2.962145      5.718827
  C      -1.871685     -4.442305      6.110650
  C      -2.495867     -4.577301      7.517797
  C      -1.679819     -3.875735      8.615150
  C      -0.156996     -4.116938      8.471505
  C       0.138543     -5.286069      7.529579
  C      -0.413590     -5.015071      6.124754
  H       0.294723      1.225035      5.223569
  H       1.204084      1.142036      3.694440
  H      -0.099408     -0.021427      4.026254
  H      -0.861297      1.783249      2.407524
  H      -0.480635      3.017816      3.612587
  H      -2.895161      2.553823      3.592260
  H      -2.189962      2.036205      5.163412
  H      -3.388415     -1.670718      3.583824
  H      -4.524280     -0.928288      0.940152
  H      -5.218571     -2.223718      1.927090
  H      -4.892032     -4.048127     -0.231003
  H      -5.068415     -2.331210     -0.554374
  H      -4.162057     -3.528002     -2.544755
  H      -2.766264     -4.052537     -1.611682
  H      -1.937566     -2.134167     -2.716593
  H      -3.458505     -1.253629     -2.584749
  H      -2.975208     -0.414318     -0.469122
  H      -1.317411     -0.696271     -0.967715
  H      -1.393872     -2.965955      0.133626
  H      -1.667557     -1.660867      1.282447
  H      -6.881500     -0.097998     10.219790
  H      -8.635598      0.177550     10.317621
  H      -7.654369      1.099491      9.160195
  H      -7.152196     -1.016628      7.881033
  H      -8.898873     -0.723819      7.961379
  H      -9.080153     -2.334308      9.872662
  H      -7.315911     -2.639561      9.766528
  H      -8.848209     -4.761282      6.414666
  H      -7.294729     -6.424133      5.527631
  H      -5.952610     -5.444499      6.181266
  H      -8.200784     -5.713268      3.088719
  H      -8.888591     -4.459202      4.117324
  H      -8.723659     -3.806238      1.611020
  H      -6.970912     -3.869110      1.810420
  H      -7.377660     -1.575834      2.220504
  H      -8.954612     -1.861765      2.949523
  H      -8.090761     -2.319636      5.075880
  H      -6.878356     -1.180190      4.505880
  H      -5.826751     -3.134907      5.563370
  H      -5.411547     -3.017048      3.811592
  H      -6.759710      3.224204      5.939473
  H      -5.146812      3.342909      6.674181
  H      -6.503305      2.683753      7.611748
  H      -6.635971      0.717400      6.004277
  H      -5.267273      1.374008      5.095334
  H      -5.178976      0.471898      8.030151
  H      -3.802758      1.160018      7.126347
  H      -3.864197     -2.851896      5.773172
  H      -1.068571     -2.435182      6.391413
  H      -1.329118     -2.911785      4.701884
  H      -3.526526     -4.192640      7.502681
  H      -2.581316     -5.649443      7.751678
  H      -1.887664     -2.795312      8.597819
  H      -2.031280     -4.238504      9.593287
  H       0.296511     -4.295871      9.457514
  H       0.330619     -3.213221      8.069159
  H      -0.308563     -6.208806      7.938190
  H       1.222846     -5.469755      7.471953
  H      -0.384391     -5.935687      5.524107
  H       0.247116     -4.299612      5.606181
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885421213500
  N      -3.248978     -4.011540      1.691765
  C      -2.730433     -5.117802      0.870300
  C      -2.271975     -6.269126      1.742317
  N      -3.252192     -6.502794      2.840130
  C      -4.525804     -7.108180      2.337906
  C      -5.675393     -6.828700      3.303919
  N      -5.611059     -5.412805      3.646419
  Mo     -3.853177     -4.570186      3.547041
  N      -2.689750     -5.116350      5.096362
  C      -2.854356     -6.560340      5.296280
  C      -2.646306     -7.285373      3.968169
  H      -3.849547     -6.803082      5.714978
  H      -2.118729     -6.966551      6.014945
  H      -3.072426     -8.301328      3.984531
  H      -1.569789     -7.376380      3.768403
  H      -6.621860     -7.109664      2.804202
  H      -5.587690     -7.481014      4.195078
  H      -4.748122     -6.629945      1.374797
  H      -4.387018     -8.190774      2.170861
  H      -1.860516     -4.824268      0.252569
  H      -3.488641     -5.479900      0.146039
  H      -1.329644     -5.998759      2.237801
  H      -2.108463     -7.186849      1.145700
  C       0.225459      1.001677      4.158058
  C      -0.780855      1.946851      3.503760
  C      -2.180201      1.840734      4.093198
  O      -2.702762      0.498542      3.969019
  C      -3.321064      0.195124      2.786666
  O      -3.548633      1.007149      1.893517
  N      -3.644045     -1.124205      2.774336
  C      -4.298507     -1.744814      1.647645
  C      -3.486980     -2.796284      0.857552
  C      -4.365920     -3.117719     -0.399077
  C      -3.566563     -3.210471     -1.699570
  C      -2.859274     -1.882771     -2.022421
  C      -2.321663     -1.183498     -0.751788
  C      -2.145530     -2.160392      0.414187
  C      -7.811411      0.127818      9.509575
  C      -8.041665     -0.979377      8.482380
  C      -8.243542     -2.330664      9.152320
  O      -8.544023     -3.361126      8.181985
  C      -7.453580     -3.931196      7.578107
  O      -6.289192     -3.727588      7.905947
  N      -7.867032     -4.757641      6.580672
  C      -6.948679     -5.438842      5.690508
  C      -6.711362     -4.735055      4.328582
  C      -7.997848     -4.705789      3.471931
  C      -7.881478     -3.652095      2.373449
  C      -7.888267     -2.233861      2.974794
  C      -7.252218     -2.201344      4.379376
  C      -6.192096     -3.288018      4.579160
  C      -6.008193      2.751488      6.571806
  C      -5.680121      1.345436      6.073620
  C      -4.722028      0.633750      7.011901
  O      -4.442540     -0.685900      6.489954
  C      -3.127849     -1.049674      6.428749
  O      -2.193090     -0.395419      6.869051
  N      -3.018401     -2.246937      5.768041
  C      -1.749385     -2.960142      5.724513
  C      -1.868562     -4.439791      6.114936
  C      -2.502459     -4.576056      7.517573
  C      -1.696448     -3.875774      8.622130
  C      -0.174221     -4.128069      8.494321
  C       0.123495     -5.294960      7.550996
  C      -0.408844     -5.009484      6.141824
  H       0.319926      1.205932      5.235240
  H       1.220408      1.106606      3.702645
  H      -0.089562     -0.045502      4.047165
  H      -0.843899      1.756423      2.420526
  H      -0.451805      2.993469      3.618066
  H      -2.871131      2.542213      3.605415
  H      -2.166917      2.022519      5.177328
  H      -3.389777     -1.676230      3.595617
  H      -4.555958     -0.922072      0.969147
  H      -5.241884     -2.218690      1.962376
  H      -4.929594     -4.045002     -0.214148
  H      -5.127098     -2.327480     -0.517113
  H      -4.230641     -3.497295     -2.530289
  H      -2.817912     -4.013690     -1.617256
  H      -2.038211     -2.074599     -2.730822
  H      -3.560875     -1.209132     -2.539740
  H      -3.009669     -0.384387     -0.437318
  H      -1.364676     -0.684317     -0.966988
  H      -1.435087     -2.949237      0.124799
  H      -1.702991     -1.653986      1.284785
  H      -6.911047     -0.067750     10.111225
  H      -8.663975      0.215866     10.199990
  H      -7.679025      1.101171      9.017250
  H      -7.181984     -1.048906      7.798150
  H      -8.928150     -0.751215      7.869060
  H      -9.118234     -2.313961      9.817486
  H      -7.353638     -2.623556      9.727176
  H      -8.863194     -4.783522      6.390270
  H      -7.318472     -6.461880      5.517764
  H      -5.975123     -5.503884      6.197892
  H      -8.173316     -5.708881      3.053451
  H      -8.872218     -4.482934      4.107868
  H      -8.686014     -3.756597      1.630544
  H      -6.934645     -3.829269      1.835259
  H      -7.359530     -1.543196      2.300984
  H      -8.922766     -1.862137      3.043708
  H      -8.028025     -2.348469      5.147790
  H      -6.804826     -1.218070      4.581284
  H      -5.778128     -3.208680      5.591111
  H      -5.379326     -3.052819      3.831697
  H      -6.710025      3.257583      5.894923
  H      -5.100769      3.370618      6.638741
  H      -6.468007      2.726231      7.571914
  H      -6.603228      0.751717      5.975034
  H      -5.221245      1.392845      5.073390
  H      -5.162036      0.507911      8.014150
  H      -3.775852      1.181998      7.116729
  H      -3.856699     -2.827362      5.768954
  H      -1.055073     -2.439578      6.396276
  H      -1.323280     -2.913558      4.706162
  H      -3.533444     -4.192563      7.494722
  H      -2.589063     -5.648772      7.748754
  H      -1.895290     -2.793869      8.599412
  H      -2.061466     -4.233443      9.597150
  H       0.268810     -4.312026      9.484426
  H       0.325134     -3.227947      8.098547
  H      -0.332288     -6.217674      7.949305
  H       1.207689     -5.483673      7.505822
  H      -0.366794     -5.920934      5.528175
  H       0.257491     -4.284883      5.643476
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885218107519
  N      -3.260970     -4.005166      1.698773
  C      -2.737011     -5.106205      0.873836
  C      -2.259398     -6.251773      1.742797
  N      -3.231233     -6.496316      2.844932
  C      -4.500690     -7.114293      2.346269
  C      -5.651610     -6.849226      3.315430
  N      -5.596697     -5.434934      3.664787
  Mo     -3.852789     -4.570365      3.557851
  N      -2.678232     -5.107481      5.101730
  C      -2.831567     -6.553052      5.299401
  C      -2.614587     -7.273486      3.970327
  H      -3.825515     -6.804545      5.715875
  H      -2.094178     -6.954550      6.018838
  H      -3.026456     -8.295363      3.984668
  H      -1.536806     -7.348792      3.770422
  H      -6.596467     -7.134998      2.815268
  H      -5.557427     -7.504206      4.203723
  H      -4.730527     -6.636593      1.384790
  H      -4.350664     -8.195045      2.177181
  H      -1.875976     -4.803350      0.248374
  H      -3.497409     -5.476020      0.155566
  H      -1.318150     -5.969728      2.233911
  H      -2.087489     -7.167322      1.145209
  C       0.287127      0.977139      4.106544
  C      -0.715683      1.924977      3.450814
  C      -2.110643      1.840246      4.054235
  O      -2.647621      0.502706      3.945514
  C      -3.293003      0.200541      2.776979
  O      -3.527552      1.010511      1.883902
  N      -3.632177     -1.114776      2.777915
  C      -4.307701     -1.735884      1.664212
  C      -3.510957     -2.792062      0.865704
  C      -4.408416     -3.118108     -0.375791
  C      -3.628653     -3.209102     -1.688198
  C      -2.934350     -1.878275     -2.023573
  C      -2.362891     -1.183574     -0.764713
  C      -2.174819     -2.159396      0.400640
  C      -7.873073      0.191030      9.344624
  C      -8.093130     -0.950923      8.354234
  C      -8.306190     -2.278791      9.067026
  O      -8.594345     -3.340108      8.126779
  C      -7.496404     -3.927833      7.554623
  O      -6.336714     -3.721448      7.896319
  N      -7.897670     -4.772144      6.566853
  C      -6.969437     -5.461725      5.692951
  C      -6.702305     -4.757792      4.335481
  C      -7.977477     -4.718437      3.461039
  C      -7.853767     -3.646810      2.381272
  C      -7.874263     -2.238969      3.006139
  C      -7.235309     -2.222181      4.410353
  C      -6.176898     -3.313454      4.595957
  C      -6.033950      2.722821      6.722673
  C      -5.699856      1.329289      6.194139
  C      -4.723733      0.609100      7.107013
  O      -4.437562     -0.697579      6.557643
  C      -3.120581     -1.051675      6.480958
  O      -2.187405     -0.402863      6.933245
  N      -3.009836     -2.237439      5.803097
  C      -1.741548     -2.948704      5.738210
  C      -1.854905     -4.430885      6.119377
  C      -2.482896     -4.578699      7.523476
  C      -1.673985     -3.888040      8.631359
  C      -0.152412     -4.142747      8.497789
  C       0.142014     -5.298985      7.540389
  C      -0.391560     -4.993564      6.136352
  H       0.395693      1.194119      5.179861
  H       1.278352      1.065538      3.639496
  H      -0.040131     -0.067835      4.012010
  H      -0.791901      1.722027      2.370515
  H      -0.373784      2.969174      3.547965
  H      -2.798327      2.544422      3.565840
  H      -2.085136      2.031588      5.136502
  H      -3.368359     -1.666201      3.596522
  H      -4.570169     -0.913929      0.986488
  H      -5.248635     -2.204166      1.994362
  H      -4.965342     -4.047730     -0.181649
  H      -5.175306     -2.331775     -0.482932
  H      -4.303105     -3.500918     -2.508797
  H      -2.873884     -4.007509     -1.615394
  H      -2.133575     -2.064258     -2.756243
  H      -3.652502     -1.204559     -2.517703
  H      -3.032957     -0.374172     -0.438026
  H      -1.403250     -0.698326     -0.999361
  H      -1.469905     -2.950502      0.104485
  H      -1.719511     -1.651747      1.263814
  H      -6.979507      0.015959      9.962469
  H      -8.732847      0.304156     10.022323
  H      -7.734042      1.146105      8.819479
  H      -7.224881     -1.045138      7.683452
  H      -8.971043     -0.743607      7.721465
  H      -9.189265     -2.239166      9.720008
  H      -7.424554     -2.554022      9.663094
  H      -8.890029     -4.790914      6.356688
  H      -7.346093     -6.480605      5.512315
  H      -6.006949     -5.538072      6.218924
  H      -8.141816     -5.715721      3.024349
  H      -8.862502     -4.509278      4.087022
  H      -8.650921     -3.742678      1.629319
  H      -6.901066     -3.810128      1.849001
  H      -7.355276     -1.531430      2.342481
  H      -8.912916     -1.880300      3.082720
  H      -8.008507     -2.375872      5.179741
  H      -6.784158     -1.242758      4.622047
  H      -5.761793     -3.247500      5.608350
  H      -5.368845     -3.065002      3.842967
  H      -6.749570      3.234469      6.064625
  H      -5.131487      3.349176      6.788925
  H      -6.480263      2.674751      7.728077
  H      -6.619224      0.729491      6.096668
  H      -5.254171      1.399083      5.189388
  H      -5.149990      0.460208      8.112091
  H      -3.781615      1.164568      7.211155
  H      -3.851013     -2.812046      5.776700
  H      -1.042451     -2.434188      6.409573
  H      -1.323839     -2.895274      4.716389
  H      -3.514491     -4.196076      7.507297
  H      -2.568014     -5.653565      7.745368
  H      -1.870021     -2.805508      8.617318
  H      -2.037785     -4.252269      9.604389
  H       0.293193     -4.337615      9.484761
  H       0.348380     -3.239957      8.110020
  H      -0.312994     -6.226662      7.927591
  H       1.226230     -5.487297      7.491289
  H      -0.342888     -5.893326      5.506257
  H       0.271266     -4.256434      5.651886
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885202751550
  N      -3.265331     -3.995769      1.702029
  C      -2.727902     -5.092044      0.880905
  C      -2.250559     -6.233865      1.753812
  N      -3.227690     -6.481228      2.849116
  C      -4.493696     -7.098977      2.341552
  C      -5.649748     -6.840967      3.306091
  N      -5.596846     -5.429815      3.671513
  Mo     -3.856054     -4.557565      3.562603
  N      -2.677095     -5.091084      5.103735
  C      -2.834083     -6.536811      5.302523
  C      -2.616696     -7.260977      3.975836
  H      -3.829328     -6.783600      5.718120
  H      -2.099307     -6.939742      6.023758
  H      -3.032488     -8.281030      3.990151
  H      -1.538691     -7.340254      3.778657
  H      -6.589414     -7.120699      2.792774
  H      -5.564482     -7.505074      4.188249
  H      -4.719873     -6.616130      1.381792
  H      -4.341239     -8.178503      2.167554
  H      -1.863931     -4.781339      0.263362
  H      -3.480182     -5.463885      0.155122
  H      -1.314843     -5.946167      2.252040
  H      -2.069980     -7.148818      1.157634
  C       0.328378      0.967102      4.061824
  C      -0.672425      1.925951      3.418812
  C      -2.062640      1.849722      4.034255
  O      -2.612232      0.517072      3.935190
  C      -3.263053      0.213328      2.769104
  O      -3.501382      1.022279      1.876533
  N      -3.610765     -1.099850      2.777123
  C      -4.295667     -1.722726      1.669185
  C      -3.507073     -2.783327      0.869723
  C      -4.411772     -3.110627     -0.366292
  C      -3.637483     -3.226622     -1.679828
  C      -2.929730     -1.907306     -2.032011
  C      -2.346365     -1.203604     -0.783613
  C      -2.167316     -2.165575      0.395035
  C      -8.007686      0.093416      9.492499
  C      -8.202967     -1.010705      8.455751
  C      -8.415641     -2.365904      9.113829
  O      -8.674780     -3.394907      8.129632
  C      -7.561630     -3.958500      7.564603
  O      -6.411781     -3.765936      7.944297
  N      -7.940255     -4.789870      6.556328
  C      -6.995299     -5.469114      5.689539
  C      -6.711039     -4.760984      4.336453
  C      -7.981228     -4.725984      3.452805
  C      -7.862038     -3.650021      2.376131
  C      -7.891789     -2.243583      3.006017
  C      -7.273983     -2.232524      4.419447
  C      -6.200805     -3.310565      4.603447
  C      -5.943436      2.795298      6.631061
  C      -5.641349      1.379694      6.142439
  C      -4.669576      0.669432      7.067977
  O      -4.401720     -0.654759      6.553699
  C      -3.089591     -1.025744      6.478695
  O      -2.147069     -0.374417      6.908757
  N      -2.992448     -2.218165      5.813921
  C      -1.729070     -2.935665      5.739543
  C      -1.846038     -4.417624      6.118529
  C      -2.468705     -4.566561      7.525028
  C      -1.651108     -3.891283      8.636451
  C      -0.129466     -4.138885      8.489419
  C       0.160663     -5.290461      7.525888
  C      -0.385971     -4.987271      6.125813
  H       0.437400      1.169081      5.138018
  H       1.319861      1.059856      3.595964
  H       0.000046     -0.076138      3.953724
  H      -0.758604      1.729736      2.338139
  H      -0.322061      2.967051      3.519138
  H      -2.749876      2.559283      3.552516
  H      -2.025666      2.041558      5.116024
  H      -3.342821     -1.651882      3.593871
  H      -4.560408     -0.901111      0.991749
  H      -5.237167     -2.184239      2.007711
  H      -4.981999     -4.029486     -0.158752
  H      -5.166917     -2.314621     -0.482219
  H      -4.317583     -3.518873     -2.495595
  H      -2.892463     -4.033142     -1.600416
  H      -2.132614     -2.111011     -2.763976
  H      -3.641359     -1.231808     -2.533107
  H      -3.003126     -0.378828     -0.467632
  H      -1.380264     -0.736349     -1.028273
  H      -1.469226     -2.967050      0.109643
  H      -1.707057     -1.649601      1.250450
  H      -7.118233     -0.095125     10.112299
  H      -8.875116      0.169799     10.165659
  H      -7.875368      1.069236      9.005757
  H      -7.322069     -1.073334      7.797538
  H      -9.070550     -0.787402      7.814218
  H      -9.308462     -2.361769      9.754734
  H      -7.541940     -2.655848      9.715253
  H      -8.930847     -4.824408      6.340297
  H      -7.362557     -6.489906      5.504317
  H      -6.043059     -5.540161      6.233902
  H      -8.137952     -5.721608      3.009910
  H      -8.871918     -4.521915      4.072594
  H      -8.660771     -3.750870      1.626810
  H      -6.908408     -3.804674      1.842915
  H      -7.359252     -1.534569      2.354871
  H      -8.930810     -1.882577      3.065505
  H      -8.053956     -2.405902      5.176941
  H      -6.839597     -1.249116      4.647440
  H      -5.791882     -3.246303      5.618850
  H      -5.395383     -3.042179      3.852159
  H      -6.657168      3.297939      5.964009
  H      -5.029437      3.407021      6.667566
  H      -6.379355      2.786243      7.641799
  H      -6.573292      0.795565      6.075131
  H      -5.206365      1.407905      5.131377
  H      -5.091973      0.551698      8.078969
  H      -3.719262      1.214374      7.153683
  H      -3.842728     -2.778539      5.767168
  H      -1.022591     -2.426467      6.406575
  H      -1.318634     -2.883873      4.714922
  H      -3.497802     -4.176413      7.515291
  H      -2.560298     -5.642266      7.740550
  H      -1.850635     -2.809246      8.643082
  H      -2.005221     -4.272843      9.606417
  H       0.324004     -4.337044      9.472450
  H       0.366463     -3.232496      8.104478
  H      -0.289186     -6.219703      7.914997
  H       1.244802     -5.477000      7.467223
  H      -0.344808     -5.891805      5.502213
  H       0.274438     -4.255356      5.630441
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885087670195
  N      -3.269882     -4.005041      1.700496
  C      -2.750308     -5.105429      0.874358
  C      -2.285874     -6.256474      1.742227
  N      -3.259730     -6.496132      2.843984
  C      -4.533496     -7.105011      2.344427
  C      -5.682386     -6.831760      3.312854
  N      -5.620013     -5.418559      3.667953
  Mo     -3.865858     -4.566529      3.557373
  N      -2.690113     -5.108491      5.098374
  C      -2.848849     -6.554834      5.294725
  C      -2.643788     -7.278969      3.966062
  H      -3.841944     -6.799326      5.716018
  H      -2.110123     -6.961000      6.010685
  H      -3.065670     -8.296539      3.983476
  H      -1.568213     -7.363916      3.760317
  H      -6.626378     -7.107959      2.805793
  H      -5.597787     -7.492016      4.198481
  H      -4.760222     -6.624492      1.383380
  H      -4.391487     -8.186279      2.173493
  H      -1.883611     -4.805324      0.255657
  H      -3.509297     -5.465515      0.149943
  H      -1.342850     -5.983655      2.234295
  H      -2.122490     -7.172154      1.141797
  C       0.228769      0.958649      4.215861
  C      -0.772624      1.920612      3.577959
  C      -2.171090      1.812395      4.168104
  O      -2.705579      0.477015      4.028158
  C      -3.314395      0.189375      2.836273
  O      -3.530946      1.011647      1.949958
  N      -3.647074     -1.127058      2.810152
  C      -4.301796     -1.737058      1.676252
  C      -3.494666     -2.782481      0.877020
  C      -4.376573     -3.094095     -0.381296
  C      -3.580750     -3.183694     -1.684349
  C      -2.868566     -1.856965     -2.000241
  C      -2.322502     -1.168335     -0.727560
  C      -2.151046     -2.151611      0.433917
  C      -7.734470      0.087412      9.529148
  C      -7.982633     -1.005201      8.490916
  C      -8.280134     -2.341825      9.151890
  O      -8.588078     -3.364576      8.172815
  C      -7.501317     -3.974818      7.604541
  O      -6.339850     -3.788806      7.950482
  N      -7.910451     -4.782702      6.589521
  C      -6.985033     -5.456470      5.699787
  C      -6.725544     -4.742674      4.346534
  C      -8.003809     -4.704068      3.477989
  C      -7.864025     -3.660673      2.371763
  C      -7.855714     -2.237898      2.961811
  C      -7.263324     -2.208443      4.385000
  C      -6.207558     -3.296803      4.611081
  C      -6.019270      2.764966      6.398556
  C      -5.703767      1.333242      5.967846
  C      -4.729598      0.668385      6.924717
  O      -4.448684     -0.671067      6.458761
  C      -3.132588     -1.031893      6.400144
  O      -2.197929     -0.356850      6.809343
  N      -3.021542     -2.243458      5.771637
  C      -1.751395     -2.950257      5.720549
  C      -1.861402     -4.431458      6.110237
  C      -2.485507     -4.570901      7.516643
  C      -1.670982     -3.875432      8.618918
  C      -0.146358     -4.102434      8.467728
  C       0.153741     -5.269598      7.525036
  C      -0.401409     -5.000114      6.121260
  H       0.314462      1.135715      5.298700
  H       1.227241      1.074554      3.770723
  H      -0.084893     -0.085666      4.077836
  H      -0.835897      1.750273      2.491648
  H      -0.439727      2.963571      3.713061
  H      -2.858160      2.527362      3.694356
  H      -2.153941      1.976347      5.254993
  H      -3.400779     -1.689244      3.626398
  H      -4.563939     -0.908758      1.006197
  H      -5.243774     -2.211037      1.991348
  H      -4.944697     -4.019397     -0.197424
  H      -5.133050     -2.299312     -0.496293
  H      -4.247684     -3.461250     -2.515898
  H      -2.837094     -3.991806     -1.608666
  H      -2.049885     -2.048849     -2.711754
  H      -3.568074     -1.177057     -2.512072
  H      -3.001984     -0.363013     -0.409229
  H      -1.361827     -0.676986     -0.944090
  H      -1.445894     -2.943517      0.139154
  H      -1.702028     -1.651148      1.304787
  H      -6.864451     -0.152935     10.158729
  H      -8.603831      0.214601     10.192445
  H      -7.539964      1.053939      9.044461
  H      -7.100647     -1.120549      7.842989
  H      -8.829639     -0.731692      7.841257
  H      -9.179260     -2.282704      9.781257
  H      -7.431642     -2.674333      9.767356
  H      -8.903899     -4.792887      6.384579
  H      -7.360408     -6.474616      5.512956
  H      -6.022679     -5.534825      6.225143
  H      -8.187461     -5.706421      3.062015
  H      -8.882270     -4.463391      4.102202
  H      -8.666058     -3.762070      1.626057
  H      -6.915432     -3.855021      1.842644
  H      -7.285618     -1.566848      2.301478
  H      -8.881786     -1.839006      2.991919
  H      -8.062416     -2.356710      5.127911
  H      -6.824311     -1.224577      4.603131
  H      -5.817736     -3.221416      5.633680
  H      -5.378578     -3.056474      3.880788
  H      -6.733997      3.234995      5.709332
  H      -5.110359      3.385116      6.414161
  H      -6.458026      2.793016      7.407670
  H      -6.629925      0.738195      5.919473
  H      -5.266179      1.324927      4.957206
  H      -5.157539      0.585196      7.936990
  H      -3.784429      1.224488      6.993113
  H      -3.865494     -2.817537      5.743789
  H      -1.052668     -2.427559      6.385691
  H      -1.334063     -2.901575      4.699122
  H      -3.516957     -4.187659      7.501473
  H      -2.568885     -5.644268      7.745729
  H      -1.887709     -2.796491      8.616918
  H      -2.014999     -4.253716      9.593813
  H       0.314499     -4.276126      9.451589
  H       0.331508     -3.194907      8.062676
  H      -0.289502     -6.194494      7.932803
  H       1.238793     -5.449297      7.465865
  H      -0.365960     -5.920995      5.521438
  H       0.255562     -4.281357      5.602602
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885362289553
  N      -3.253573     -4.009087      1.694944
  C      -2.733932     -5.117228      0.877452
  C      -2.267472     -6.260817      1.753971
  N      -3.244959     -6.495845      2.853560
  C      -4.514124     -7.113891      2.352972
  C      -5.670026     -6.837165      3.312706
  N      -5.614657     -5.420705      3.652595
  Mo     -3.863629     -4.563586      3.550628
  N      -2.699794     -5.093016      5.105308
  C      -2.853880     -6.538459      5.308262
  C      -2.632551     -7.267615      3.984914
  H      -3.850063     -6.785870      5.721024
  H      -2.120142     -6.936938      6.033263
  H      -3.047222     -8.288247      4.004486
  H      -1.554638     -7.346028      3.788463
  H      -6.611083     -7.122760      2.805636
  H      -5.585941     -7.487295      4.205895
  H      -4.737237     -6.643111      1.386287
  H      -4.366790     -8.196209      2.192580
  H      -1.868345     -4.823342      0.254697
  H      -3.493768     -5.485060      0.157604
  H      -1.326586     -5.981281      2.246727
  H      -2.098939     -7.180087      1.160928
  C       0.276866      0.937736      4.115356
  C      -0.709145      1.895422      3.447960
  C      -2.107866      1.831887      4.044263
  O      -2.665893      0.502383      3.941240
  C      -3.291898      0.197290      2.763259
  O      -3.497406      1.000586      1.856968
  N      -3.636185     -1.116473      2.765571
  C      -4.295108     -1.741916      1.643940
  C      -3.486881     -2.795219      0.856933
  C      -4.367406     -3.122087     -0.398208
  C      -3.572244     -3.205207     -1.702107
  C      -2.877370     -1.870608     -2.022586
  C      -2.330224     -1.177019     -0.752927
  C      -2.147999     -2.157484      0.408973
  C      -7.714710      0.047355      9.595695
  C      -7.967685     -1.016548      8.528769
  C      -8.278945     -2.367386      9.154122
  O      -8.591044     -3.359901      8.146870
  C      -7.505679     -3.964985      7.569631
  O      -6.345485     -3.806340      7.933987
  N      -7.916842     -4.769494      6.553003
  C      -6.991364     -5.451110      5.670821
  C      -6.722112     -4.739555      4.319849
  C      -7.994749     -4.694466      3.442848
  C      -7.857211     -3.629095      2.357430
  C      -7.864605     -2.217660      2.974256
  C      -7.250694     -2.205377      4.388588
  C      -6.194986     -3.298477      4.587646
  C      -6.049939      2.763019      6.563677
  C      -5.714293      1.362078      6.055551
  C      -4.801833      0.626000      7.020630
  O      -4.501064     -0.681441      6.481224
  C      -3.182685     -1.040655      6.452576
  O      -2.266212     -0.400888      6.949735
  N      -3.050891     -2.226748      5.781213
  C      -1.777069     -2.927346      5.731353
  C      -1.882161     -4.408832      6.121325
  C      -2.515556     -4.548729      7.523368
  C      -1.712087     -3.847912      8.630009
  C      -0.187303     -4.083141      8.498419
  C       0.121169     -5.245838      7.552807
  C      -0.418375     -4.967109      6.144905
  H       0.375846      1.155601      5.189546
  H       1.273663      1.014049      3.658253
  H      -0.060993     -0.103982      4.021217
  H      -0.779258      1.689394      2.368140
  H      -0.356649      2.936031      3.546158
  H      -2.782697      2.545126      3.550992
  H      -2.084051      2.026788      5.125820
  H      -3.387332     -1.665759      3.589450
  H      -4.558418     -0.922748      0.963172
  H      -5.235235     -2.214502      1.966850
  H      -4.922077     -4.054624     -0.211226
  H      -5.135671     -2.338196     -0.513095
  H      -4.236785     -3.494043     -2.531739
  H      -2.817464     -4.003163     -1.625008
  H      -2.062466     -2.052327     -2.740930
  H      -3.588961     -1.198459     -2.527906
  H      -3.013731     -0.376665     -0.431578
  H      -1.373585     -0.679461     -0.973173
  H      -1.437889     -2.943986      0.113658
  H      -1.700486     -1.652483      1.278081
  H      -6.851804     -0.218285     10.224856
  H      -8.587280      0.167804     10.255767
  H      -7.505871      1.023611      9.136967
  H      -7.084527     -1.122344      7.880437
  H      -8.810873     -0.718971      7.884836
  H      -9.180861     -2.315945      9.780119
  H      -7.435975     -2.723196      9.763447
  H      -8.908885     -4.769484      6.340467
  H      -7.371227     -6.467650      5.481461
  H      -6.031319     -5.533955      6.201022
  H      -8.167192     -5.691337      3.008871
  H      -8.878955     -4.474222      4.065938
  H      -8.652839     -3.721890      1.603544
  H      -6.904028     -3.805640      1.830581
  H      -7.318986     -1.523388      2.317639
  H      -8.897301     -1.839240      3.029727
  H      -8.039455     -2.361054      5.141511
  H      -6.805917     -1.225344      4.611640
  H      -5.785499     -3.232060      5.603121
  H      -5.379846     -3.056316      3.843760
  H      -6.720990      3.285044      5.867968
  H      -5.140982      3.373302      6.675086
  H      -6.547446      2.725796      7.544969
  H      -6.637636      0.778753      5.909125
  H      -5.215271      1.421210      5.075358
  H      -5.288764      0.479434      7.998225
  H      -3.860071      1.168264      7.181699
  H      -3.889649     -2.804310      5.722979
  H      -1.084625     -2.401285      6.400626
  H      -1.354827     -2.876302      4.710909
  H      -3.547312     -4.167888      7.498497
  H      -2.598658     -5.621743      7.753761
  H      -1.923392     -2.768062      8.615676
  H      -2.070094     -4.215976      9.603771
  H       0.258898     -4.264707      9.487384
  H       0.300865     -3.176114      8.104317
  H      -0.325628     -6.173206      7.951182
  H       1.206814     -5.424589      7.504378
  H      -0.370185     -5.880479      5.534678
  H       0.240480     -4.238515      5.642423
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885456593911
  N      -3.272582     -4.006054      1.701716
  C      -2.745648     -5.105313      0.877078
  C      -2.266049     -6.249088      1.746191
  N      -3.236117     -6.494490      2.849342
  C      -4.504805     -7.114440      2.351713
  C      -5.654164     -6.854298      3.323280
  N      -5.602095     -5.441560      3.678606
  Mo     -3.860845     -4.568840      3.562754
  N      -2.675499     -5.101164      5.100423
  C      -2.829134     -6.547087      5.300206
  C      -2.616093     -7.271071      3.973046
  H      -3.822642     -6.795061      5.719038
  H      -2.090849     -6.948355      6.019013
  H      -3.029299     -8.292246      3.990861
  H      -1.539186     -7.347275      3.769648
  H      -6.597541     -7.138677      2.819328
  H      -5.560307     -7.513096      4.208711
  H      -4.737775     -6.634518      1.392042
  H      -4.352532     -8.194188      2.179285
  H      -1.885127     -4.799405      0.252586
  H      -3.504669     -5.475279      0.157484
  H      -1.325033     -5.964521      2.235989
  H      -2.093604     -7.164704      1.148623
  C       0.290548      0.964643      4.116325
  C      -0.708899      1.924397      3.472406
  C      -2.103272      1.836654      4.076206
  O      -2.644489      0.501658      3.961959
  C      -3.273623      0.200538      2.784009
  O      -3.509161      1.014268      1.894778
  N      -3.622146     -1.112086      2.784960
  C      -4.301097     -1.731844      1.671954
  C      -3.510063     -2.788892      0.871546
  C      -4.409331     -3.107600     -0.372053
  C      -3.629469     -3.208763     -1.683600
  C      -2.922776     -1.884604     -2.019508
  C      -2.349677     -1.191179     -0.760696
  C      -2.169868     -2.165429      0.407154
  C      -7.962023      0.161653      9.369347
  C      -8.173085     -0.966873      8.361506
  C      -8.388792     -2.302493      9.056871
  O      -8.659120     -3.357796      8.103073
  C      -7.551551     -3.942039      7.547331
  O      -6.398186     -3.735887      7.909308
  N      -7.936134     -4.793938      6.558928
  C      -6.992135     -5.476740      5.695750
  C      -6.715019     -4.770188      4.342583
  C      -7.985533     -4.742099      3.460813
  C      -7.868660     -3.669520      2.380514
  C      -7.899232     -2.261176      3.004907
  C      -7.279428     -2.244322      4.417000
  C      -6.204819     -3.320506      4.603682
  C      -5.941357      2.776956      6.688014
  C      -5.633972      1.367989      6.183545
  C      -4.666240      0.647753      7.105750
  O      -4.402427     -0.672801      6.579475
  C      -3.089863     -1.043897      6.497858
  O      -2.146546     -0.393572      6.927286
  N      -2.993951     -2.231612      5.825516
  C      -1.729805     -2.942353      5.732482
  C      -1.838813     -4.426390      6.109256
  C      -2.451530     -4.575524      7.519422
  C      -1.632589     -3.881303      8.618336
  C      -0.109957     -4.112208      8.457926
  C       0.182176     -5.274169      7.506821
  C      -0.377595     -4.991547      6.107716
  H       0.389726      1.159749      5.194842
  H       1.285288      1.063720      3.659021
  H      -0.033947     -0.079006      3.999168
  H      -0.784154      1.736836      2.389444
  H      -0.365277      2.966361      3.586087
  H      -2.790241      2.546471      3.594754
  H      -2.075572      2.020098      5.159728
  H      -3.369348     -1.664623      3.605775
  H      -4.568650     -0.909635      0.996385
  H      -5.240000     -2.198634      2.008349
  H      -4.976781     -4.030225     -0.174976
  H      -5.166455     -2.312469     -0.483097
  H      -4.305904     -3.494398     -2.504720
  H      -2.883237     -4.014921     -1.609279
  H      -2.120295     -2.079782     -2.748073
  H      -3.633075     -1.206540     -2.518884
  H      -3.014175     -0.375640     -0.437844
  H      -1.386363     -0.713248     -0.995261
  H      -1.469555     -2.961615      0.112936
  H      -1.710848     -1.658313      1.268757
  H      -7.070116     -0.019560      9.987805
  H      -8.824699      0.261947     10.045565
  H      -7.824435      1.124683      8.858563
  H      -7.299291     -1.052068      7.697257
  H      -9.045836     -0.752844      7.723731
  H      -9.279746     -2.275911      9.699748
  H      -7.513851     -2.578486      9.662871
  H      -8.926897     -4.825380      6.342913
  H      -7.363959     -6.496328      5.509013
  H      -6.039336     -5.551786      6.239130
  H      -8.138190     -5.739823      3.021071
  H      -8.876103     -4.540926      4.081498
  H      -8.666308     -3.773386      1.630338
  H      -6.914768     -3.826326      1.848520
  H      -7.368861     -1.553812      2.349937
  H      -8.938465     -1.901639      3.065828
  H      -8.059860     -2.417065      5.174736
  H      -6.848552     -1.258877      4.641921
  H      -5.788396     -3.250769      5.615739
  H      -5.403384     -3.058567      3.847475
  H      -6.650894      3.287763      6.022794
  H      -5.028142      3.388874      6.738765
  H      -6.383932      2.754732      7.695885
  H      -6.564287      0.782819      6.101979
  H      -5.192797      1.410797      5.175348
  H      -5.092049      0.524109      8.114196
  H      -3.714488      1.188942      7.197198
  H      -3.841659     -2.795498      5.779501
  H      -1.019772     -2.431534      6.394860
  H      -1.328872     -2.883838      4.704085
  H      -3.484325     -4.196362      7.512241
  H      -2.528864     -5.650448      7.743715
  H      -1.845975     -2.801812      8.617046
  H      -1.973011     -4.259144      9.594678
  H       0.356196     -4.291901      9.438276
  H       0.368935     -3.204598      8.054081
  H      -0.260193     -6.201222      7.910452
  H       1.266792     -5.454837      7.442051
  H      -0.341633     -5.904404      5.495941
  H       0.276114     -4.264750      5.595969
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885677818074
  N      -3.272733     -4.003747      1.701274
  C      -2.746531     -5.104312      0.878228
  C      -2.270620     -6.248304      1.749284
  N      -3.242717     -6.491872      2.851327
  C      -4.511391     -7.112051      2.352770
  C      -5.663260     -6.848240      3.320890
  N      -5.610848     -5.434684      3.673826
  Mo     -3.867498     -4.565093      3.559950
  N      -2.686438     -5.093865      5.101679
  C      -2.839414     -6.539915      5.303044
  C      -2.624131     -7.266453      3.977443
  H      -3.833515     -6.787490      5.720539
  H      -2.102225     -6.939790      6.023693
  H      -3.037450     -8.287552      3.996579
  H      -1.546999     -7.343033      3.775675
  H      -6.605236     -7.132499      2.814387
  H      -5.573043     -7.505766      4.207718
  H      -4.741814     -6.634361      1.391306
  H      -4.359755     -8.192351      2.183247
  H      -1.884310     -4.800257      0.255211
  H      -3.505100     -5.473136      0.157531
  H      -1.330053     -5.964763      2.240399
  H      -2.098618     -7.164598      1.152593
  C       0.282904      0.927570      4.129645
  C      -0.705442      1.897650      3.483958
  C      -2.101157      1.825814      4.086790
  O      -2.658594      0.497282      3.974680
  C      -3.288624      0.201172      2.795842
  O      -3.498768      1.011967      1.897640
  N      -3.633606     -1.112366      2.789709
  C      -4.301923     -1.731412      1.669462
  C      -3.504149     -2.785561      0.871757
  C      -4.395120     -3.104012     -0.378049
  C      -3.606892     -3.203161     -1.684793
  C      -2.898717     -1.878060     -2.014547
  C      -2.335864     -1.185109     -0.751083
  C      -2.161652     -2.160920      0.416290
  C      -7.844580      0.103417      9.476484
  C      -8.072709     -0.995560      8.440169
  C      -8.352413     -2.335909      9.102391
  O      -8.641929     -3.361545      8.121838
  C      -7.544540     -3.963459      7.565253
  O      -6.389243     -3.785593      7.935843
  N      -7.939974     -4.790868      6.560280
  C      -7.002406     -5.471626      5.688063
  C      -6.721936     -4.759556      4.338604
  C      -7.990683     -4.717368      3.454879
  C      -7.855615     -3.648759      2.372493
  C      -7.869113     -2.238450      2.993011
  C      -7.262749     -2.227720      4.410913
  C      -6.201226     -3.315366      4.608341
  C      -6.008945      2.772013      6.582214
  C      -5.682186      1.361562      6.094207
  C      -4.724913      0.656012      7.038545
  O      -4.445164     -0.667455      6.528371
  C      -3.129119     -1.029566      6.461715
  O      -2.194250     -0.371066      6.897373
  N      -3.020466     -2.225837      5.807334
  C      -1.751957     -2.931208      5.728470
  C      -1.854927     -4.414718      6.111057
  C      -2.470392     -4.562873      7.520447
  C      -1.653243     -3.870405      8.622378
  C      -0.129725     -4.098740      8.466178
  C       0.167639     -5.256811      7.511994
  C      -0.392067     -4.975092      6.112345
  H       0.382032      1.121582      5.208370
  H       1.279404      1.016254      3.674039
  H      -0.052154     -0.112667      4.012176
  H      -0.781391      1.710239      2.401117
  H      -0.350958      2.935985      3.597763
  H      -2.779654      2.543294      3.604559
  H      -2.072197      2.009988      5.170159
  H      -3.377901     -1.668868      3.606804
  H      -4.569004     -0.908772      0.994331
  H      -5.241034     -2.201706      1.999680
  H      -4.962772     -4.027430     -0.184838
  H      -5.152044     -2.309423     -0.493326
  H      -4.278019     -3.488051     -2.510500
  H      -2.860980     -4.009209     -1.606846
  H      -2.090242     -2.072193     -2.736795
  H      -3.605535     -1.200163     -2.519026
  H      -3.004736     -0.371675     -0.431711
  H      -1.372348     -0.704285     -0.978728
  H      -1.459360     -2.956297      0.124382
  H      -1.707386     -1.654969      1.281095
  H      -6.974679     -0.123425     10.111086
  H      -8.718752      0.221488     10.134846
  H      -7.659956      1.070949      8.989741
  H      -7.186726     -1.099157      7.794986
  H      -8.921593     -0.736620      7.787053
  H      -9.254274     -2.289666      9.728824
  H      -7.500801     -2.656634      9.719490
  H      -8.930415     -4.803178      6.341009
  H      -7.378551     -6.488646      5.496421
  H      -6.049418     -5.553336      6.230445
  H      -8.155830     -5.713504      3.016359
  H      -8.879730     -4.502314      4.073088
  H      -8.651709     -3.743912      1.619555
  H      -6.901792     -3.819829      1.844780
  H      -7.320461     -1.541808      2.341514
  H      -8.902730     -1.861437      3.042649
  H      -8.052857     -2.391389      5.160324
  H      -6.824057     -1.246363      4.639681
  H      -5.795398     -3.251341      5.625142
  H      -5.387449     -3.061931      3.863359
  H      -6.710503      3.272049      5.900545
  H      -5.101477      3.391413      6.644139
  H      -6.468850      2.754071      7.582317
  H      -6.606388      0.768506      6.001590
  H      -5.224428      1.399663      5.093230
  H      -5.166348      0.538817      8.041227
  H      -3.777870      1.203669      7.140029
  H      -3.865455     -2.794256      5.758179
  H      -1.046856     -2.412796      6.389975
  H      -1.346588     -2.875733      4.701783
  H      -3.502603     -4.182155      7.510798
  H      -2.549993     -5.637625      7.744567
  H      -1.868202     -2.791252      8.623525
  H      -1.995085     -4.250808      9.597230
  H       0.332481     -4.282380      9.447642
  H       0.349843     -3.188610      8.069073
  H      -0.272076     -6.186105      7.913318
  H       1.252838     -5.433941      7.447796
  H      -0.352421     -5.888366      5.501474
  H       0.259701     -4.246536      5.600677
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885666821649
  N      -3.271554     -4.012480      1.701276
  C      -2.752675     -5.115293      0.876544
  C      -2.277060     -6.260567      1.745995
  N      -3.246772     -6.502498      2.850827
  C      -4.516761     -7.122906      2.355448
  C      -5.667327     -6.856146      3.324444
  N      -5.613908     -5.441795      3.672802
  Mo     -3.869426     -4.574421      3.558791
  N      -2.689860     -5.103240      5.101824
  C      -2.840916     -6.549755      5.302142
  C      -2.625383     -7.275635      3.976169
  H      -3.834597     -6.798884      5.719602
  H      -2.102933     -6.949059      6.022401
  H      -3.036798     -8.297570      3.995789
  H      -1.548408     -7.350045      3.773189
  H      -6.610413     -7.141433      2.820674
  H      -5.575715     -7.511189      4.213067
  H      -4.748170     -6.647135      1.393214
  H      -4.365955     -8.203622      2.187885
  H      -1.892043     -4.814949      0.249756
  H      -3.515547     -5.482073      0.159305
  H      -1.334316     -5.979233      2.234082
  H      -2.108977     -7.177180      1.148655
  C       0.256889      0.978815      4.160953
  C      -0.747230      1.933881      3.517049
  C      -2.144331      1.830169      4.111902
  O      -2.675479      0.492104      3.985054
  C      -3.289186      0.193152      2.798653
  O      -3.518216      1.009229      1.909775
  N      -3.630572     -1.121234      2.789832
  C      -4.298612     -1.739247      1.669124
  C      -3.501338     -2.793295      0.871601
  C      -4.391426     -3.109951     -0.379530
  C      -3.603352     -3.199693     -1.687154
  C      -2.898746     -1.870975     -2.010067
  C      -2.335977     -1.184443     -0.743181
  C      -2.159170     -2.166967      0.418038
  C      -7.791775      0.106840      9.465025
  C      -8.023197     -0.992122      8.429373
  C      -8.330241     -2.325449      9.093470
  O      -8.629913     -3.349988      8.114444
  C      -7.538627     -3.968537      7.564042
  O      -6.381936     -3.799077      7.934252
  N      -7.940108     -4.792282      6.558521
  C      -7.006158     -5.475524      5.684886
  C      -6.723062     -4.762143      4.337061
  C      -7.990770     -4.713968      3.452470
  C      -7.852556     -3.639689      2.376151
  C      -7.867017     -2.233105      3.004041
  C      -7.254399     -2.229038      4.419255
  C      -6.195585     -3.320909      4.608258
  C      -5.987378      2.780316      6.546893
  C      -5.669304      1.365242      6.066632
  C      -4.728158      0.653361      7.022428
  O      -4.449512     -0.670498      6.512850
  C      -3.133797     -1.037075      6.457140
  O      -2.201600     -0.387549      6.911352
  N      -3.023688     -2.233462      5.803731
  C      -1.755955     -2.939983      5.726536
  C      -1.859594     -4.423276      6.111061
  C      -2.477120     -4.568225      7.519750
  C      -1.661015     -3.871756      8.619970
  C      -0.137367     -4.101887      8.466643
  C       0.160621     -5.263016      7.516021
  C      -0.396951     -4.984359      6.115053
  H       0.347495      1.167879      5.241312
  H       1.253412      1.089420      3.710236
  H      -0.057815     -0.066853      4.035726
  H      -0.813661      1.752906      2.432529
  H      -0.414248      2.978210      3.640612
  H      -2.833817      2.538638      3.632063
  H      -2.124568      2.005348      5.196957
  H      -3.386557     -1.675652      3.611720
  H      -4.565451     -0.916503      0.994098
  H      -5.237186     -2.210217      1.998914
  H      -4.954558     -4.036980     -0.190184
  H      -5.152032     -2.318248     -0.490504
  H      -4.274066     -3.482106     -2.514036
  H      -2.855283     -4.004208     -1.613887
  H      -2.090756     -2.058908     -2.734570
  H      -3.607922     -1.191785     -2.509437
  H      -3.006554     -0.374682     -0.418088
  H      -1.373868     -0.699865     -0.968662
  H      -1.457208     -2.960272      0.120155
  H      -1.703334     -1.666001      1.285058
  H      -6.932533     -0.130370     10.110318
  H      -8.671963      0.238850     10.112701
  H      -7.588268      1.070382      8.977973
  H      -7.131362     -1.110448      7.795107
  H      -8.860778     -0.722780      7.765958
  H      -9.236384     -2.261653      9.712137
  H      -7.488964     -2.657581      9.718561
  H      -8.929521     -4.790982      6.334194
  H      -7.388398     -6.489827      5.489999
  H      -6.053707     -5.564587      6.227014
  H      -8.155794     -5.707685      3.008496
  H      -8.880434     -4.502154      4.070941
  H      -8.646053     -3.729977      1.619829
  H      -6.897208     -3.808838      1.850574
  H      -7.323279     -1.531522      2.353635
  H      -8.901430     -1.859432      3.060721
  H      -8.042396     -2.393171      5.170863
  H      -6.812483     -1.249536      4.650120
  H      -5.781834     -3.260783      5.622134
  H      -5.386212     -3.068973      3.857966
  H      -6.677893      3.284874      5.857360
  H      -5.074684      3.391361      6.615157
  H      -6.456075      2.770300      7.542962
  H      -6.597846      0.780300      5.966340
  H      -5.201642      1.395913      5.069865
  H      -5.183423      0.537471      8.019191
  H      -3.779543      1.195763      7.136623
  H      -3.869479     -2.800291      5.748246
  H      -1.050420     -2.420400      6.386999
  H      -1.350573     -2.885583      4.699673
  H      -3.509168     -4.187315      7.507071
  H      -2.557001     -5.642130      7.747290
  H      -1.875544     -2.792480      8.615834
  H      -2.004559     -4.247577      9.595985
  H       0.323127     -4.283365      9.449198
  H       0.342976     -3.193028      8.067385
  H      -0.280866     -6.190848      7.919079
  H       1.245693     -5.441331      7.453802
  H      -0.357672     -5.899016      5.506162
  H       0.256121     -4.257574      5.602536
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885723203437
  N      -3.275484     -4.006340      1.706584
  C      -2.755351     -5.106623      0.879039
  C      -2.275870     -6.252462      1.745576
  N      -3.243680     -6.498638      2.851005
  C      -4.512710     -7.121105      2.355964
  C      -5.662515     -6.859546      3.327251
  N      -5.611854     -5.445933      3.678652
  Mo     -3.870296     -4.573314      3.563644
  N      -2.686396     -5.102196      5.103428
  C      -2.834593     -6.549318      5.301574
  C      -2.619426     -7.272527      3.974148
  H      -3.827267     -6.800885      5.719994
  H      -2.094889     -6.948440      6.020130
  H      -3.028854     -8.295274      3.992560
  H      -1.542549     -7.344558      3.769660
  H      -6.605663     -7.145999      2.824209
  H      -5.567951     -7.516259      4.214278
  H      -4.746690     -6.643657      1.395210
  H      -4.359347     -8.201054      2.185731
  H      -1.896349     -4.803247      0.251513
  H      -3.518499     -5.473679      0.162249
  H      -1.333222     -5.969741      2.233114
  H      -2.106301     -7.167546      1.146350
  C       0.275641      0.947591      4.138115
  C      -0.722825      1.912213      3.499736
  C      -2.116236      1.826028      4.106018
  O      -2.663533      0.493697      3.987955
  C      -3.289656      0.197632      2.807325
  O      -3.507857      1.011071      1.913343
  N      -3.633416     -1.116131      2.799545
  C      -4.303936     -1.733278      1.679978
  C      -3.507703     -2.785679      0.879418
  C      -4.399794     -3.100060     -0.370880
  C      -3.613757     -3.186930     -1.679888
  C      -2.910203     -1.857278     -2.001193
  C      -2.345399     -1.173100     -0.733867
  C      -2.166578     -2.157689      0.425302
  C      -7.830787      0.121446      9.420314
  C      -8.057395     -0.989426      8.396367
  C      -8.348155     -2.319308      9.074700
  O      -8.641823     -3.355731      8.106604
  C      -7.546929     -3.970781      7.559593
  O      -6.391083     -3.792182      7.928156
  N      -7.944240     -4.804268      6.560404
  C      -7.006615     -5.485420      5.688986
  C      -6.722285     -4.769398      4.342933
  C      -7.989162     -4.721019      3.456882
  C      -7.852668     -3.643171      2.383920
  C      -7.869089     -2.238337      3.015879
  C      -7.256744     -2.237211      4.431308
  C      -6.196510     -3.328091      4.617292
  C      -5.985835      2.777979      6.552868
  C      -5.672701      1.358151      6.083536
  C      -4.720107      0.656407      7.035449
  O      -4.445379     -0.671964      6.535647
  C      -3.129873     -1.038395      6.473003
  O      -2.194574     -0.382706      6.911831
  N      -3.022538     -2.234439      5.819063
  C      -1.754453     -2.938754      5.731821
  C      -1.854374     -4.423239      6.112091
  C      -2.467400     -4.572819      7.522198
  C      -1.650437     -3.875377      8.621124
  C      -0.126595     -4.099850      8.462142
  C       0.171750     -5.259480      7.509949
  C      -0.390796     -4.981495      6.110802
  H       0.376685      1.137991      5.217309
  H       1.269798      1.046241      3.679483
  H      -0.051434     -0.094847      4.017579
  H      -0.799995      1.729140      2.416275
  H      -0.377028      2.953014      3.617720
  H      -2.801550      2.540697      3.629353
  H      -2.085959      2.004410      5.190316
  H      -3.382902     -1.672513      3.618151
  H      -4.573105     -0.909871      1.006659
  H      -5.241232     -2.205588      2.011756
  H      -4.962407     -4.027541     -0.182441
  H      -5.160755     -2.308288     -0.479073
  H      -4.285672     -3.467901     -2.506291
  H      -2.865241     -3.991269     -1.609470
  H      -2.103485     -2.043347     -2.727554
  H      -3.620566     -1.177362     -2.497891
  H      -3.015417     -0.363918     -0.406152
  H      -1.383602     -0.688130     -0.959905
  H      -1.464380     -2.949941      0.125246
  H      -1.710100     -1.657908      1.292660
  H      -6.965594     -0.101371     10.062717
  H      -8.708463      0.251070     10.071855
  H      -7.639493      1.082268      8.923033
  H      -7.168055     -1.105309      7.758025
  H      -8.901268     -0.734356      7.735295
  H      -9.252289     -2.258645      9.696581
  H      -7.500858     -2.637152      9.699113
  H      -8.933306     -4.807285      6.334483
  H      -7.386949     -6.499982      5.491735
  H      -6.055531     -5.573989      6.233601
  H      -8.151364     -5.713743      3.009600
  H      -8.880104     -4.513204      4.074854
  H      -8.646321     -3.732436      1.627643
  H      -6.897387     -3.809343      1.857271
  H      -7.326348     -1.534137      2.367498
  H      -8.904042     -1.866272      3.073431
  H      -8.044584     -2.404544      5.182387
  H      -6.816116     -1.257827      4.664943
  H      -5.782667     -3.270315      5.631241
  H      -5.387901     -3.072576      3.866871
  H      -6.684821      3.275070      5.866450
  H      -5.072736      3.390104      6.603912
  H      -6.442615      2.778103      7.554527
  H      -6.602109      0.771831      6.000359
  H      -5.216758      1.378663      5.081117
  H      -5.164164      0.549552      8.038209
  H      -3.770964      1.200978      7.133973
  H      -3.868283     -2.800847      5.764075
  H      -1.046667     -2.420543      6.390967
  H      -1.353927     -2.880282      4.703194
  H      -3.500692     -4.195283      7.512876
  H      -2.542898     -5.647377      7.748144
  H      -1.868761     -2.796858      8.619743
  H      -1.989356     -4.254390      9.597521
  H       0.338124     -4.280197      9.442948
  H       0.349124     -3.189136      8.061597
  H      -0.266055     -6.188706      7.913803
  H       1.257114     -5.434832      7.444433
  H      -0.351718     -5.895969      5.501632
  H       0.259075     -4.253293      5.596228
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885725022793
  N      -3.276048     -4.009854      1.705007
  C      -2.754224     -5.111808      0.880592
  C      -2.278432     -6.256709      1.750407
  N      -3.249354     -6.499548      2.853778
  C      -4.518433     -7.120213      2.357141
  C      -5.668735     -6.856566      3.327171
  N      -5.616645     -5.442776      3.678348
  Mo     -3.873691     -4.572178      3.562074
  N      -2.689174     -5.099078      5.102005
  C      -2.841542     -6.545175      5.304732
  C      -2.629182     -7.273256      3.979530
  H      -3.834813     -6.792147      5.724494
  H      -2.102755     -6.944279      6.024155
  H      -3.043476     -8.293937      4.000803
  H      -1.552577     -7.351137      3.775652
  H      -6.611532     -7.141989      2.822814
  H      -5.576290     -7.513188      4.214442
  H      -4.750545     -6.642547      1.396022
  H      -4.366538     -8.200453      2.187393
  H      -1.892963     -4.809782      0.255397
  H      -3.515536     -5.479077      0.162028
  H      -1.336811     -5.974140      2.240026
  H      -2.108371     -7.173087      1.153334
  C       0.267136      0.951852      4.134850
  C      -0.732543      1.918245      3.501088
  C      -2.125642      1.827971      4.107457
  O      -2.671325      0.495120      3.988056
  C      -3.292318      0.197831      2.804933
  O      -3.508017      1.010702      1.909902
  N      -3.632070     -1.116972      2.795191
  C      -4.299534     -1.735532      1.674383
  C      -3.501986     -2.789245      0.876642
  C      -4.390115     -3.102392     -0.376917
  C      -3.598182     -3.200087     -1.681536
  C      -2.884996     -1.876048     -2.005271
  C      -2.327135     -1.186687     -0.737757
  C      -2.157159     -2.166007      0.427267
  C      -7.831106      0.122193      9.439495
  C      -8.061028     -0.981768      8.408782
  C      -8.355251     -2.315029      9.078953
  O      -8.648433     -3.345370      8.104253
  C      -7.553289     -3.959063      7.556488
  O      -6.398569     -3.788501      7.932339
  N      -7.950480     -4.794251      6.558410
  C      -7.012090     -5.476814      5.688269
  C      -6.728488     -4.765547      4.339516
  C      -7.995179     -4.724518      3.452483
  C      -7.858682     -3.656113      2.369944
  C      -7.872479     -2.245334      2.989152
  C      -7.269129     -2.234036      4.408294
  C      -6.207456     -3.321184      4.607190
  C      -5.994827      2.773790      6.595805
  C      -5.678519      1.358506      6.115130
  C      -4.711205      0.657512      7.052576
  O      -4.439669     -0.669424      6.547166
  C      -3.124411     -1.034034      6.470664
  O      -2.185971     -0.379247      6.904400
  N      -3.021692     -2.231173      5.818296
  C      -1.754079     -2.935532      5.724551
  C      -1.852032     -4.419748      6.106423
  C      -2.457814     -4.568626      7.519933
  C      -1.634859     -3.872585      8.615568
  C      -0.111672     -4.094533      8.448023
  C       0.182943     -5.253275      7.493896
  C      -0.389025     -4.978415      6.097627
  H       0.366089      1.135404      5.215435
  H       1.261729      1.055756      3.678361
  H      -0.057143     -0.090618      4.007066
  H      -0.809497      1.740245      2.416815
  H      -0.388090      2.958905      3.624140
  H      -2.812437      2.542564      3.632642
  H      -2.095470      2.004379      5.192084
  H      -3.382522     -1.673296      3.614085
  H      -4.568384     -0.912904      1.000023
  H      -5.237133     -2.207852      2.005537
  H      -4.960340     -4.024905     -0.187199
  H      -5.144523     -2.305471     -0.492383
  H      -4.267747     -3.480629     -2.509994
  H      -2.855023     -4.008667     -1.603837
  H      -2.073097     -2.070873     -2.723501
  H      -3.587473     -1.195552     -2.512272
  H      -2.997775     -0.374678     -0.418456
  H      -1.363127     -0.704501     -0.960377
  H      -1.455073     -2.961348      0.134896
  H      -1.704465     -1.663060      1.294717
  H      -6.966196     -0.106884     10.080055
  H      -8.708073      0.250145     10.092301
  H      -7.637523      1.085546      8.947949
  H      -7.171971     -1.096333      7.769726
  H      -8.904167     -0.720342      7.749282
  H      -9.260195     -2.256923      9.699921
  H      -7.509533     -2.637949      9.702919
  H      -8.939677     -4.798680      6.333037
  H      -7.390180     -6.492925      5.495172
  H      -6.061577     -5.561353      6.234566
  H      -8.157724     -5.720819      3.013336
  H      -8.886187     -4.510883      4.068287
  H      -8.653806     -3.751618      1.616006
  H      -6.904533     -3.828047      1.843165
  H      -7.321971     -1.549660      2.338160
  H      -8.905885     -1.867539      3.036495
  H      -8.061409     -2.398484      5.155180
  H      -6.832286     -1.252175      4.638379
  H      -5.799618     -3.256214      5.623112
  H      -5.394844     -3.068789      3.860090
  H      -6.704045      3.270397      5.919597
  H      -5.084855      3.391015      6.640525
  H      -6.440977      2.765437      7.602257
  H      -6.605394      0.767146      6.039449
  H      -5.233879      1.387187      5.107901
  H      -5.141415      0.547689      8.060979
  H      -3.762159      1.204240      7.139283
  H      -3.868233     -2.796595      5.765385
  H      -1.042862     -2.416666      6.379144
  H      -1.358909     -2.877811      4.693833
  H      -3.490684     -4.189897      7.515738
  H      -2.533298     -5.643185      7.746060
  H      -1.854645     -2.794390      8.618398
  H      -1.967356     -4.254528      9.593043
  H       0.358143     -4.275316      9.426366
  H       0.361160     -3.182748      8.046679
  H      -0.250816     -6.182892      7.901066
  H       1.268130     -5.427068      7.421704
  H      -0.354140     -5.895198      5.491750
  H       0.257255     -4.252113      5.575911
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885746677950
  N      -3.276716     -4.007427      1.708684
  C      -2.753904     -5.107907      0.882870
  C      -2.276505     -6.253265      1.751110
  N      -3.247235     -6.498868      2.854065
  C      -4.515322     -7.120966      2.356429
  C      -5.666416     -6.860417      3.326529
  N      -5.616377     -5.447136      3.679700
  Mo     -3.875243     -4.573233      3.564483
  N      -2.689724     -5.099413      5.103854
  C      -2.840006     -6.545991      5.305118
  C      -2.626129     -7.272572      3.979284
  H      -3.833057     -6.794803      5.724286
  H      -2.100866     -6.944671      6.024420
  H      -3.038794     -8.293951      3.999587
  H      -1.549356     -7.348573      3.775643
  H      -6.608742     -7.146479      2.821668
  H      -5.573175     -7.518106      4.212928
  H      -4.747973     -6.642423      1.395873
  H      -4.361558     -8.200727      2.185331
  H      -1.893254     -4.804140      0.257666
  H      -3.515080     -5.475148      0.164135
  H      -1.335313     -5.969920      2.241086
  H      -2.105110     -7.168646      1.152897
  C       0.272695      0.953445      4.128181
  C      -0.729147      1.919934      3.497976
  C      -2.120242      1.829446      4.108849
  O      -2.666411      0.496634      3.990702
  C      -3.289605      0.199438      2.808788
  O      -3.507899      1.012640      1.914677
  N      -3.630224     -1.115142      2.799706
  C      -4.300455     -1.733016      1.680217
  C      -3.504939     -2.786895      0.880664
  C      -4.396198     -3.100729     -0.370547
  C      -3.607720     -3.197606     -1.677337
  C      -2.896252     -1.873066     -2.002720
  C      -2.334538     -1.184233     -0.736643
  C      -2.161249     -2.164040      0.427493
  C      -7.827839      0.116287      9.423350
  C      -8.056508     -0.990878      8.395758
  C      -8.361011     -2.319857      9.069801
  O      -8.654625     -3.352805      8.097925
  C      -7.559986     -3.972981      7.556536
  O      -6.405310     -3.800912      7.931799
  N      -7.956400     -4.806811      6.556898
  C      -7.016698     -5.486936      5.686152
  C      -6.728751     -4.770883      4.340969
  C      -7.993561     -4.723793      3.451481
  C      -7.854926     -3.648052      2.376574
  C      -7.870137     -2.241551      3.005251
  C      -7.265756     -2.239115      4.424060
  C      -6.205225     -3.328695      4.615665
  C      -5.982610      2.783831      6.577714
  C      -5.669393      1.366055      6.102439
  C      -4.713733      0.661928      7.049502
  O      -4.443629     -0.666825      6.548144
  C      -3.128822     -1.035341      6.479729
  O      -2.191078     -0.382224      6.917574
  N      -3.025350     -2.231119      5.825698
  C      -1.757878     -2.934981      5.728887
  C      -1.853671     -4.419929      6.108953
  C      -2.459007     -4.571459      7.522396
  C      -1.636915     -3.875284      8.618628
  C      -0.113383     -4.094654      8.450533
  C       0.182929     -5.251784      7.494951
  C      -0.389822     -4.976385      6.099117
  H       0.375337      1.136808      5.208450
  H       1.265703      1.057441      3.668272
  H      -0.051998     -0.089010      4.001342
  H      -0.809602      1.742233      2.413920
  H      -0.384410      2.960592      3.620268
  H      -2.808527      2.544259      3.636525
  H      -2.086520      2.005383      5.193431
  H      -3.381134     -1.671531      3.618631
  H      -4.570474     -0.910119      1.006697
  H      -5.237232     -2.205581      2.013283
  H      -4.964899     -4.023879     -0.179336
  H      -5.151724     -2.304570     -0.483807
  H      -4.279321     -3.478450     -2.504041
  H      -2.863812     -4.005713     -1.601802
  H      -2.086658     -2.067103     -2.723767
  H      -3.600763     -1.192627     -2.506976
  H      -3.004147     -0.372322     -0.414950
  H      -1.371143     -0.702049     -0.961881
  H      -1.460189     -2.959459      0.132764
  H      -1.705818     -1.661482      1.293722
  H      -6.967631     -0.113952     10.069796
  H      -8.708044      0.250548     10.070520
  H      -7.627403      1.076850      8.929137
  H      -7.164131     -1.112187      7.762665
  H      -8.894443     -0.728270      7.730112
  H      -9.268873     -2.254472      9.685750
  H      -7.520169     -2.644451      9.699458
  H      -8.944166     -4.803979      6.325209
  H      -7.395947     -6.501612      5.487848
  H      -6.067903     -5.575420      6.234776
  H      -8.154773     -5.717127      3.005190
  H      -8.886084     -4.514652      4.066672
  H      -8.648455     -3.738450      1.620317
  H      -6.899717     -3.816387      1.850525
  H      -7.321137     -1.540788      2.358484
  H      -8.904032     -1.865554      3.055979
  H      -8.057810     -2.407186      5.170373
  H      -6.827786     -1.259070      4.659801
  H      -5.795673     -3.270112      5.631268
  H      -5.393705     -3.072713      3.868105
  H      -6.683562      3.282774      5.894645
  H      -5.069904      3.396491      6.628954
  H      -6.437190      2.779745      7.580412
  H      -6.598486      0.779193      6.019618
  H      -5.215880      1.390735      5.099051
  H      -5.153379      0.555619      8.054220
  H      -3.763036      1.204452      7.143962
  H      -3.872641     -2.794398      5.764515
  H      -1.045779     -2.416201      6.382592
  H      -1.364712     -2.875687      4.697425
  H      -3.492419     -4.194208      7.518502
  H      -2.532834     -5.646351      7.747429
  H      -1.858435     -2.797457      8.622684
  H      -1.968562     -4.258859      9.595751
  H       0.356822     -4.276000      9.428578
  H       0.357964     -3.181589      8.050339
  H      -0.249319     -6.182540      7.901150
  H       1.268373     -5.423783      7.422342
  H      -0.353767     -5.892573      5.492410
  H       0.255221     -4.248694      5.577809
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885755639615
  N      -3.277641     -4.007975      1.710985
  C      -2.757628     -5.108555      0.883324
  C      -2.278298     -6.254522      1.749673
  N      -3.246980     -6.501547      2.854235
  C      -4.514612     -7.126408      2.358476
  C      -5.665599     -6.866992      3.329239
  N      -5.617465     -5.453437      3.680523
  Mo     -3.878215     -4.576739      3.565218
  N      -2.691040     -5.100189      5.104253
  C      -2.837008     -6.547370      5.305001
  C      -2.622578     -7.273262      3.978803
  H      -3.828850     -6.799225      5.725156
  H      -2.095846     -6.944098      6.023357
  H      -3.032494     -8.295767      3.999684
  H      -1.545854     -7.346468      3.773968
  H      -6.608131     -7.155203      2.826009
  H      -5.570164     -7.523443      4.216349
  H      -4.748973     -6.649323      1.397614
  H      -4.358919     -8.206041      2.188331
  H      -1.898644     -4.805224      0.255787
  H      -3.521009     -5.475207      0.166628
  H      -1.336235     -5.971191      2.237965
  H      -2.107699     -7.169397      1.150471
  C       0.278240      0.941979      4.138508
  C      -0.719746      1.909647      3.503993
  C      -2.112186      1.824443      4.112425
  O      -2.662236      0.493092      3.994778
  C      -3.283998      0.196702      2.812084
  O      -3.500526      1.010250      1.917790
  N      -3.628250     -1.116870      2.803334
  C      -4.300697     -1.733127      1.684459
  C      -3.506847     -2.786782      0.883330
  C      -4.399704     -3.099464     -0.367091
  C      -3.613734     -3.189306     -1.675974
  C      -2.905574     -1.862097     -1.997714
  C      -2.341767     -1.177757     -0.730182
  C      -2.164299     -2.162349      0.429212
  C      -7.818425      0.111081      9.416731
  C      -8.044951     -0.995526      8.387958
  C      -8.362557     -2.321985      9.060985
  O      -8.658214     -3.353827      8.088397
  C      -7.565140     -3.981160      7.552159
  O      -6.411081     -3.815719      7.932264
  N      -7.962557     -4.815350      6.553050
  C      -7.022638     -5.495462      5.682572
  C      -6.729079     -4.775500      4.340977
  C      -7.991471     -4.719967      3.448592
  C      -7.849184     -3.635205      2.383413
  C      -7.865395     -2.234205      3.023819
  C      -7.256419     -2.242691      4.440731
  C      -6.198908     -3.336908      4.621475
  C      -5.986002      2.786758      6.553577
  C      -5.676417      1.364049      6.090796
  C      -4.718545      0.667419      7.041247
  O      -4.449386     -0.664845      6.548739
  C      -3.134252     -1.033664      6.481227
  O      -2.196563     -0.379397      6.917552
  N      -3.031016     -2.230685      5.830496
  C      -1.763769     -2.933488      5.728060
  C      -1.855989     -4.418728      6.108461
  C      -2.459888     -4.570299      7.522383
  C      -1.639371     -3.867919      8.615788
  C      -0.115260     -4.082366      8.446139
  C       0.183562     -5.241908      7.494163
  C      -0.391030     -4.972296      6.098074
  H       0.380579      1.128843      5.218214
  H       1.271961      1.040902      3.679038
  H      -0.050031     -0.099781      4.015092
  H      -0.798563      1.729434      2.420245
  H      -0.372510      2.949682      3.624537
  H      -2.797316      2.540790      3.637897
  H      -2.080000      2.001537      5.196856
  H      -3.384346     -1.673107      3.623792
  H      -4.571785     -0.909791      1.011942
  H      -5.236330     -2.206645      2.019023
  H      -4.964548     -4.025395     -0.177757
  H      -5.158367     -2.305618     -0.475733
  H      -4.286521     -3.468424     -2.502295
  H      -2.867958     -3.996122     -1.605262
  H      -2.097596     -2.051610     -2.721791
  H      -3.612719     -1.180794     -2.497097
  H      -3.012179     -0.368629     -0.403109
  H      -1.379825     -0.692753     -0.955513
  H      -1.463610     -2.956012      0.129189
  H      -1.706679     -1.663114      1.296251
  H      -6.964730     -0.123638     10.070134
  H      -8.703155      0.250469     10.056644
  H      -7.608869      1.070347      8.923813
  H      -7.148391     -1.122248      7.762008
  H      -8.876336     -0.728452      7.715872
  H      -9.273809     -2.249435      9.671053
  H      -7.527661     -2.651665      9.695883
  H      -8.948723     -4.803240      6.314692
  H      -7.405583     -6.507709      5.478593
  H      -6.075833     -5.590536      6.233426
  H      -8.151415     -5.709501      2.993494
  H      -8.885802     -4.516215      4.063051
  H      -8.640249     -3.718458      1.623730
  H      -6.892528     -3.799872      1.858775
  H      -7.320288     -1.526838      2.380942
  H      -8.899979     -1.861153      3.081398
  H      -8.046902     -2.413603      5.188145
  H      -6.815006     -1.265478      4.681962
  H      -5.783441     -3.285854      5.635037
  H      -5.390884     -3.079015      3.870178
  H      -6.688529      3.280472      5.868351
  H      -5.072148      3.398412      6.595884
  H      -6.436946      2.793110      7.557913
  H      -6.606459      0.777553      6.016299
  H      -5.226250      1.378795      5.085663
  H      -5.156142      0.568916      8.047664
  H      -3.767788      1.210834      7.129424
  H      -3.878763     -2.792329      5.764774
  H      -1.049504     -2.413492      6.378575
  H      -1.375039     -2.873492      4.694836
  H      -3.494710     -4.196964      7.518031
  H      -2.529113     -5.644888      7.750046
  H      -1.864865     -2.790908      8.616750
  H      -1.968493     -4.249921      9.594377
  H       0.357141     -4.258652      9.424030
  H       0.351872     -3.168955      8.041717
  H      -0.246234     -6.172433      7.903633
  H       1.269385     -5.411344      7.421356
  H      -0.354254     -5.890415      5.494265
  H       0.252045     -4.245210      5.573493
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885766644494
  N      -3.277876     -4.008861      1.712714
  C      -2.757356     -5.109917      0.885780
  C      -2.279497     -6.255920      1.752843
  N      -3.249768     -6.502615      2.856084
  C      -4.516560     -7.127902      2.359000
  C      -5.668446     -6.868829      3.328757
  N      -5.621337     -5.455182      3.679729
  Mo     -3.882300     -4.577634      3.565361
  N      -2.694451     -5.098762      5.104633
  C      -2.840202     -6.545746      5.307207
  C      -2.626709     -7.273676      3.981905
  H      -3.831757     -6.796986      5.728421
  H      -2.098528     -6.941473      6.025560
  H      -3.038339     -8.295444      4.004249
  H      -1.550109     -7.349143      3.777235
  H      -6.610458     -7.157723      2.824916
  H      -5.573355     -7.525062      4.216076
  H      -4.750169     -6.650913      1.397876
  H      -4.360317     -8.207490      2.189066
  H      -1.897486     -4.807072      0.259240
  H      -3.520148     -5.476307      0.168348
  H      -1.338067     -5.972672      2.242389
  H      -2.108247     -7.170910      1.154033
  C       0.272749      0.940855      4.141628
  C      -0.723879      1.909643      3.506651
  C      -2.116754      1.825760      4.114215
  O      -2.668242      0.494870      3.997326
  C      -3.286298      0.197113      2.813071
  O      -3.499676      1.009500      1.916957
  N      -3.628652     -1.116951      2.803769
  C      -4.299937     -1.733914      1.684613
  C      -3.505133     -2.787582      0.884428
  C      -4.396272     -3.100037     -0.367329
  C      -3.608105     -3.192891     -1.674667
  C      -2.896748     -1.867391     -1.996790
  C      -2.337487     -1.180644     -0.728661
  C      -2.161714     -2.163719      0.432286
  C      -7.810566      0.107449      9.417523
  C      -8.039651     -0.997122      8.387043
  C      -8.362541     -2.323163      9.058337
  O      -8.660477     -3.353282      8.084587
  C      -7.568966     -3.984896      7.550369
  O      -6.414613     -3.821663      7.930530
  N      -7.967838     -4.819073      6.551595
  C      -7.027854     -5.497944      5.680028
  C      -6.734129     -4.777689      4.338740
  C      -7.995767     -4.724538      3.444967
  C      -7.853446     -3.641642      2.377862
  C      -7.869873     -2.239284      3.015317
  C      -7.264756     -2.245468      4.433859
  C      -6.206294     -3.338094      4.618433
  C      -5.977545      2.794776      6.564744
  C      -5.669499      1.372719      6.098993
  C      -4.715166      0.671918      7.049903
  O      -4.449430     -0.660526      6.555932
  C      -3.135045     -1.032399      6.487882
  O      -2.196025     -0.381210      6.926080
  N      -3.034309     -2.228095      5.834914
  C      -1.767804     -2.930781      5.725264
  C      -1.857141     -4.416145      6.106234
  C      -2.456171     -4.567778      7.522277
  C      -1.632877     -3.863759      8.612715
  C      -0.108949     -4.074873      8.437717
  C       0.188871     -5.234386      7.485507
  C      -0.391975     -4.968498      6.091144
  H       0.373979      1.126797      5.221597
  H       1.267028      1.039445      3.683306
  H      -0.056025     -0.100617      4.017078
  H      -0.801961      1.729870      2.422805
  H      -0.375892      2.949339      3.627960
  H      -2.801032      2.542578      3.639122
  H      -2.085076      2.003304      5.198572
  H      -3.387086     -1.672669      3.625152
  H      -4.571943     -0.911069      1.011926
  H      -5.234771     -2.208757      2.019511
  H      -4.963106     -4.024705     -0.177780
  H      -5.153138     -2.304808     -0.478218
  H      -4.279987     -3.471795     -2.501794
  H      -2.864029     -4.001061     -1.601658
  H      -2.085820     -2.059865     -2.716781
  H      -3.600669     -1.186284     -2.500956
  H      -3.010245     -0.372353     -0.404381
  H      -1.375836     -0.694208     -0.952120
  H      -1.460298     -2.957539      0.134381
  H      -1.705816     -1.663319      1.299555
  H      -6.958737     -0.131290     10.071904
  H      -8.695763      0.249343     10.056237
  H      -7.596694      1.066559      8.926158
  H      -7.142847     -1.126198      7.761968
  H      -8.869464     -0.726328      7.714506
  H      -9.274339     -2.248105      9.667287
  H      -7.529481     -2.656149      9.693910
  H      -8.953066     -4.800991      6.309579
  H      -7.410240     -6.510275      5.475347
  H      -6.081562     -5.593086      6.231762
  H      -8.154467     -5.714946      2.991324
  H      -8.890843     -4.520482      4.058213
  H      -8.644410     -3.726579      1.618258
  H      -6.896835     -3.807261      1.853473
  H      -7.322257     -1.533852      2.372442
  H      -8.904165     -1.864925      3.069400
  H      -8.057351     -2.416766      5.178891
  H      -6.825624     -1.267331      4.675356
  H      -5.792832     -3.285534      5.632795
  H      -5.397011     -3.080086      3.868345
  H      -6.676955      3.291864      5.878771
  H      -5.062516      3.404348      6.611494
  H      -6.431546      2.799306      7.567721
  H      -6.600395      0.788085      6.020693
  H      -5.216834      1.389361      5.094987
  H      -5.154560      0.573581      8.055531
  H      -3.762828      1.212171      7.140225
  H      -3.883164     -2.787267      5.764106
  H      -1.050103     -2.410018      6.371249
  H      -1.384987     -2.870653      4.689763
  H      -3.491357     -4.195492      7.520909
  H      -2.523343     -5.642283      7.750888
  H      -1.860726     -2.787262      8.614796
  H      -1.957413     -4.246742      9.592457
  H       0.366991     -4.249991      9.414102
  H       0.355001     -3.160508      8.031827
  H      -0.237448     -6.165266      7.897789
  H       1.274731     -5.401707      7.408672
  H      -0.357304     -5.888524      5.490134
  H       0.248056     -4.242557      5.561288
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885771552388
  N      -3.277135     -4.009677      1.715012
  C      -2.754220     -5.111387      0.890196
  C      -2.279406     -6.257148      1.759240
  N      -3.253355     -6.502959      2.859396
  C      -4.519017     -7.127663      2.358773
  C      -5.673346     -6.868712      3.325826
  N      -5.626361     -5.455356      3.678167
  Mo     -3.887539     -4.577489      3.565638
  N      -2.699062     -5.095477      5.105211
  C      -2.846726     -6.541764      5.311436
  C      -2.634442     -7.273625      3.987958
  H      -3.838568     -6.790460      5.733533
  H      -2.105551     -6.936664      6.030703
  H      -3.050002     -8.293721      4.012421
  H      -1.557927     -7.354005      3.784639
  H      -6.614254     -7.156860      2.819446
  H      -5.580797     -7.525686      4.212850
  H      -4.749993     -6.650205      1.397221
  H      -4.362639     -8.207234      2.188853
  H      -1.892297     -4.808903      0.266237
  H      -3.514975     -5.477722      0.170619
  H      -1.339556     -5.973849      2.251758
  H      -2.106374     -7.172461      1.161469
  C       0.274465      0.942685      4.138757
  C      -0.722303      1.912674      3.505816
  C      -2.114896      1.828444      4.114015
  O      -2.666694      0.497612      3.997479
  C      -3.280885      0.198375      2.811516
  O      -3.493687      1.010247      1.914837
  N      -3.622665     -1.115867      2.802210
  C      -4.295248     -1.733251      1.683956
  C      -3.502146     -2.789297      0.884798
  C      -4.393985     -3.102424     -0.366264
  C      -3.605406     -3.205065     -1.672579
  C      -2.887470     -1.884464     -2.000478
  C      -2.330480     -1.191841     -0.734665
  C      -2.157278     -2.169538      0.431266
  C      -7.810466      0.098594      9.427813
  C      -8.039602     -1.001292      8.392326
  C      -8.369588     -2.328652      9.057568
  O      -8.668580     -3.353898      8.079033
  C      -7.578207     -3.988978      7.546909
  O      -6.424419     -3.832186      7.931339
  N      -7.978056     -4.821971      6.547163
  C      -7.037715     -5.499855      5.674858
  C      -6.739284     -4.777210      4.336031
  C      -7.998786     -4.718817      3.439298
  C      -7.850993     -3.635072      2.373792
  C      -7.862130     -2.233081      3.012465
  C      -7.263063     -2.243507      4.433594
  C      -6.208489     -3.339490      4.620373
  C      -5.985398      2.795636      6.576610
  C      -5.675338      1.374066      6.110637
  C      -4.718507      0.675150      7.060372
  O      -4.453345     -0.657803      6.567516
  C      -3.138885     -1.029151      6.495331
  O      -2.198844     -0.377633      6.931115
  N      -3.040020     -2.224276      5.841998
  C      -1.774074     -2.925881      5.721896
  C      -1.858260     -4.411602      6.103110
  C      -2.449206     -4.565216      7.522455
  C      -1.620987     -3.861332      8.609483
  C      -0.097544     -4.068188      8.425739
  C       0.197973     -5.225462      7.470276
  C      -0.392325     -4.961165      6.079395
  H       0.375032      1.125609      5.219286
  H       1.268943      1.043098      3.681240
  H      -0.053533     -0.098635      4.011019
  H      -0.800885      1.734647      2.421719
  H      -0.374040      2.952106      3.628556
  H      -2.799513      2.545412      3.639596
  H      -2.082638      2.005771      5.198389
  H      -3.383962     -1.670896      3.624768
  H      -4.567269     -0.910995      1.010618
  H      -5.229819     -2.207520      2.020606
  H      -4.965735     -4.023310     -0.173088
  H      -5.146520     -2.303685     -0.481121
  H      -4.278043     -3.484762     -2.498826
  H      -2.865197     -4.016354     -1.595182
  H      -2.074381     -2.084878     -2.715850
  H      -3.586440     -1.203640     -2.511865
  H      -3.003637     -0.381878     -0.415563
  H      -1.368318     -0.706744     -0.958832
  H      -1.456636     -2.965781      0.137836
  H      -1.701709     -1.665631      1.296620
  H      -6.962489     -0.146001     10.085033
  H      -8.697847      0.241898     10.063160
  H      -7.590412      1.058546      8.940853
  H      -7.140927     -1.131254      7.770071
  H      -8.866007     -0.725173      7.717761
  H      -9.282813     -2.252454      9.664251
  H      -7.539554     -2.667382      9.694052
  H      -8.961997     -4.796853      6.300340
  H      -7.421036     -6.511112      5.466816
  H      -6.093122     -5.597803      6.228964
  H      -8.159418     -5.708084      2.983837
  H      -8.894728     -4.512739      4.050621
  H      -8.641812     -3.716121      1.613618
  H      -6.894840     -3.803966      1.849639
  H      -7.307764     -1.530329      2.372468
  H      -8.894446     -1.852730      3.062410
  H      -8.059414     -2.414027      5.174716
  H      -6.822311     -1.266997      4.678784
  H      -5.799378     -3.290820      5.636745
  H      -5.395270     -3.081514      3.873933
  H      -6.685826      3.291673      5.890903
  H      -5.071269      3.406570      6.623013
  H      -6.439169      2.799405      7.579702
  H      -6.605285      0.787711      6.033646
  H      -5.223897      1.391385      5.106101
  H      -5.155567      0.578025      8.067114
  H      -3.766161      1.215839      7.147935
  H      -3.889999     -2.780749      5.765385
  H      -1.051671     -2.404068      6.361484
  H      -1.399770     -2.865448      4.683186
  H      -3.484780     -4.194109      7.526970
  H      -2.513758     -5.640038      7.750460
  H      -1.851387     -2.785433      8.615412
  H      -1.938698     -4.247375      9.590270
  H       0.383890     -4.244010      9.399326
  H       0.362310     -3.151852      8.019715
  H      -0.223247     -6.157798      7.884381
  H       1.283803     -5.389756      7.386759
  H      -0.359794     -5.881942      5.479478
  H       0.242646     -4.234666      5.544251
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885775359838
  N      -3.277638     -4.009970      1.715542
  C      -2.753851     -5.111346      0.890816
  C      -2.278735     -6.257003      1.759890
  N      -3.252811     -6.503542      2.859768
  C      -4.517571     -7.129857      2.358882
  C      -5.672742     -6.871722      3.325181
  N      -5.627206     -5.458225      3.676921
  Mo     -3.889580     -4.578546      3.565342
  N      -2.700250     -5.093961      5.104955
  C      -2.845683     -6.540362      5.311985
  C      -2.633392     -7.272998      3.988831
  H      -3.836783     -6.790329      5.735086
  H      -2.103364     -6.933772      6.030911
  H      -3.048534     -8.293233      4.014141
  H      -1.556885     -7.353252      3.785342
  H      -6.613162     -7.161003      2.818509
  H      -5.579924     -7.528198      4.212543
  H      -4.748573     -6.653247      1.396929
  H      -4.359960     -8.209358      2.189674
  H      -1.891856     -4.808396      0.267191
  H      -3.514178     -5.477923      0.170919
  H      -1.339169     -5.973307      2.252736
  H      -2.104994     -7.172122      1.162017
  C       0.274348      0.931983      4.147830
  C      -0.718792      1.904131      3.512512
  C      -2.112659      1.824089      4.118411
  O      -2.667856      0.494745      4.001286
  C      -3.281205      0.196931      2.814490
  O      -3.489819      1.008896      1.916920
  N      -3.623487     -1.117153      2.803756
  C      -4.296025     -1.733712      1.685027
  C      -3.503118     -2.789653      0.885342
  C      -4.395448     -3.102887     -0.365214
  C      -3.607511     -3.205758     -1.671909
  C      -2.889401     -1.885399     -2.000413
  C      -2.332782     -1.192091     -0.734840
  C      -2.158578     -2.169461      0.431226
  C      -7.811883      0.097996      9.420534
  C      -8.039912     -1.003116      8.386151
  C      -8.372689     -2.329275      9.052471
  O      -8.671391     -3.355160      8.074554
  C      -7.580999     -3.991723      7.544357
  O      -6.427581     -3.836019      7.930237
  N      -7.980597     -4.825214      6.544795
  C      -7.039967     -5.503195      5.672839
  C      -6.740427     -4.780426      4.334212
  C      -7.999593     -4.722507      3.436888
  C      -7.854242     -3.635904      2.374030
  C      -7.868330     -2.235452      3.016083
  C      -7.266167     -2.247548      4.435892
  C      -6.209652     -3.342391      4.617835
  C      -5.978980      2.802568      6.583535
  C      -5.670120      1.381465      6.115240
  C      -4.714787      0.679707      7.064392
  O      -4.451228     -0.652766      6.569472
  C      -3.137047     -1.024758      6.494490
  O      -2.196144     -0.375311      6.931547
  N      -3.040329     -2.220266      5.841962
  C      -1.775585     -2.923097      5.718549
  C      -1.858759     -4.408555      6.101266
  C      -2.447473     -4.560897      7.521606
  C      -1.618536     -3.853875      8.606011
  C      -0.095170     -4.059093      8.419763
  C       0.199772     -5.218580      7.466837
  C      -0.392660     -4.957787      6.076247
  H       0.373698      1.115494      5.228363
  H       1.269838      1.029389      3.691850
  H      -0.056227     -0.108539      4.020297
  H      -0.796121      1.725424      2.428415
  H      -0.367861      2.942716      3.634823
  H      -2.794515      2.542727      3.642561
  H      -2.081717      2.001703      5.202783
  H      -3.386026     -1.672754      3.626252
  H      -4.568124     -0.911219      1.012010
  H      -5.230308     -2.208318      2.021876
  H      -4.967123     -4.023795     -0.171786
  H      -5.148103     -2.304200     -0.479745
  H      -4.280577     -3.485525     -2.497783
  H      -2.867398     -4.017130     -1.594682
  H      -2.076098     -2.086341     -2.715397
  H      -3.588082     -1.204743     -2.512427
  H      -3.006632     -0.382713     -0.415695
  H      -1.371104     -0.706161     -0.959269
  H      -1.457593     -2.965369      0.137704
  H      -1.703045     -1.665132      1.296328
  H      -6.966011     -0.146763     10.080393
  H      -8.700734      0.243592     10.053290
  H      -7.589051      1.056852      8.932672
  H      -7.140058     -1.134826      7.765943
  H      -8.864600     -0.727192      7.709399
  H      -9.286822     -2.251155      9.657541
  H      -7.544066     -2.668404      9.690579
  H      -8.964002     -4.798087      6.296002
  H      -7.423728     -6.514106      5.464020
  H      -6.095758     -5.602161      6.227266
  H      -8.157670     -5.711127      2.979095
  H      -8.896341     -4.520089      4.048305
  H      -8.645077     -3.716825      1.613863
  H      -6.897875     -3.801444      1.849183
  H      -7.317446     -1.529515      2.376590
  H      -8.901690     -1.858360      3.069169
  H      -8.060456     -2.420897      5.178598
  H      -6.826277     -1.270904      4.682051
  H      -5.796784     -3.294466      5.632673
  H      -5.400065     -3.081906      3.867755
  H      -6.678035      3.300773      5.897993
  H      -5.064146      3.412275      6.632064
  H      -6.433919      2.805075      7.586111
  H      -6.600665      0.796297      6.036417
  H      -5.217772      1.400075      5.111118
  H      -5.152406      0.581556      8.070805
  H      -3.761707      1.218912      7.153324
  H      -3.891380     -2.774642      5.763931
  H      -1.050697     -2.400948      6.355067
  H      -1.404875     -2.864048      4.678502
  H      -3.483612     -4.191400      7.527251
  H      -2.509838     -5.635447      7.751494
  H      -1.850248     -2.778259      8.610382
  H      -1.934019     -4.238682      9.588002
  H       0.388663     -4.231469      9.392795
  H       0.362531     -3.143290      8.010097
  H      -0.220400     -6.150145      7.883705
  H       1.285600     -5.382420      7.382272
  H      -0.360891     -5.879973      5.478417
  H       0.241218     -4.232402      5.538309
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885778900906
  N      -3.276276     -4.011556      1.715777
  C      -2.754018     -5.113849      0.891396
  C      -2.279970     -6.259666      1.760839
  N      -3.254188     -6.505130      2.860838
  C      -4.519014     -7.131434      2.360125
  C      -5.674518     -6.871597      3.325479
  N      -5.628578     -5.457655      3.675161
  Mo     -3.890151     -4.579374      3.565197
  N      -2.702058     -5.094673      5.105806
  C      -2.846832     -6.541070      5.313085
  C      -2.634883     -7.274198      3.990127
  H      -3.837636     -6.791449      5.736643
  H      -2.104074     -6.934009      6.031845
  H      -3.050451     -8.294249      4.015907
  H      -1.558450     -7.355028      3.786496
  H      -6.614856     -7.161183      2.818848
  H      -5.582285     -7.526947      4.213779
  H      -4.749323     -6.656002      1.397414
  H      -4.361910     -8.211229      2.192315
  H      -1.891783     -4.812377      0.267456
  H      -3.514951     -5.479959      0.171879
  H      -1.340063     -5.976786      2.253500
  H      -2.107124     -7.175077      1.163139
  C       0.271081      0.933467      4.153059
  C      -0.721302      1.904169      3.514354
  C      -2.116424      1.824037      4.117373
  O      -2.670612      0.494269      4.000059
  C      -3.282095      0.195513      2.812566
  O      -3.490239      1.006953      1.914399
  N      -3.624240     -1.118607      2.802375
  C      -4.295759     -1.735693      1.683446
  C      -3.501645     -2.791447      0.884948
  C      -4.392316     -3.105160     -0.366577
  C      -3.603432     -3.204302     -1.673060
  C      -2.887256     -1.882200     -1.999001
  C      -2.333145     -1.189914     -0.731855
  C      -2.157555     -2.169142      0.432352
  C      -7.811797      0.099819      9.425084
  C      -8.039855     -1.000373      8.389753
  C      -8.368524     -2.328040      9.055094
  O      -8.668017     -3.353182      8.076606
  C      -7.578022     -3.988438      7.543953
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  N      -7.978618     -4.821607      6.544591
  C      -7.039207     -5.500554      5.672365
  C      -6.741112     -4.778893      4.332727
  C      -8.000879     -4.721561      3.436355
  C      -7.855011     -3.637057      2.371426
  C      -7.867744     -2.235488      3.010931
  C      -7.265198     -2.245541      4.430522
  C      -6.209432     -3.340876      4.614373
  C      -5.979358      2.800388      6.583186
  C      -5.670524      1.378865      6.116159
  C      -4.715957      0.677382      7.066332
  O      -4.451907     -0.655056      6.571691
  C      -3.137636     -1.026583      6.496270
  O      -2.196629     -0.375914      6.931137
  N      -3.040874     -2.221193      5.841914
  C      -1.776221     -2.923831      5.717225
  C      -1.859263     -4.409029      6.100808
  C      -2.446391     -4.559957      7.521842
  C      -1.615848     -3.851874      8.604296
  C      -0.092836     -4.058543      8.416659
  C       0.200181     -5.219368      7.464684
  C      -0.393363     -4.958986      6.074556
  H       0.368333      1.118804      5.233475
  H       1.267372      1.030551      3.698773
  H      -0.058889     -0.107380      4.026616
  H      -0.796301      1.723920      2.430351
  H      -0.371202      2.943126      3.635920
  H      -2.797592      2.541877      3.639361
  H      -2.087875      2.002629      5.201640
  H      -3.388466     -1.673269      3.625971
  H      -4.567102     -0.913541      1.009700
  H      -5.230306     -2.210282      2.019451
  H      -4.961794     -4.027822     -0.174831
  H      -5.146991     -2.308239     -0.480336
  H      -4.275589     -3.483863     -2.499735
  H      -2.862016     -4.014569     -1.596809
  H      -2.072868     -2.080720     -2.713443
  H      -3.586523     -1.201884     -2.510649
  H      -3.009401     -0.382939     -0.411603
  H      -1.372596     -0.701041     -0.954693
  H      -1.455568     -2.963538      0.137344
  H      -1.702772     -1.665860      1.298495
  H      -6.964216     -0.144186     10.083047
  H      -8.699705      0.242950     10.059718
  H      -7.591615      1.059732      8.938081
  H      -7.141184     -1.129373      7.767303
  H      -8.866651     -0.725198      7.715274
  H      -9.281298     -2.252204      9.662504
  H      -7.537707     -2.666495      9.690678
  H      -8.962629     -4.796157      6.298081
  H      -7.423629     -6.511458      5.464549
  H      -6.093964     -5.599507      6.225066
  H      -8.160197     -5.710951      2.980653
  H      -8.896890     -4.517225      4.048212
  H      -8.645996     -3.718568      1.611470
  H      -6.898858     -3.804384      1.846781
  H      -7.316465     -1.531155      2.369972
  H      -8.900777     -1.857483      3.063693
  H      -8.059450     -2.416991      5.173738
  H      -6.824651     -1.268731      4.674853
  H      -5.796546     -3.291469      5.629145
  H      -5.399638     -3.082304      3.863987
  H      -6.677874      3.298274      5.896864
  H      -5.064415      3.409941      6.631805
  H      -6.434860      2.803807      7.585491
  H      -6.601133      0.793824      6.037151
  H      -5.217590      1.396528      5.112265
  H      -5.154531      0.579117      8.072310
  H      -3.763045      1.216769      7.156105
  H      -3.891876     -2.775827      5.764843
  H      -1.050551     -2.401500      6.352806
  H      -1.406680     -2.865284      4.676722
  H      -3.482428     -4.190212      7.528635
  H      -2.508676     -5.634226      7.752956
  H      -1.846746     -2.776070      8.607046
  H      -1.930671     -4.234813      9.587226
  H       0.392055     -4.229991      9.389304
  H       0.364911     -3.143592      8.005085
  H      -0.220480     -6.150209      7.882716
  H       1.285781     -5.384205      7.379236
  H      -0.362835     -5.881335      5.476871
  H       0.240464     -4.234140      5.535831
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885781969839
  N      -3.275963     -4.012281      1.716698
  C      -2.752731     -5.114522      0.892929
  C      -2.279253     -6.260190      1.762893
  N      -3.254443     -6.505784      2.861993
  C      -4.518716     -7.132298      2.360014
  C      -5.675445     -6.872461      3.323966
  N      -5.629755     -5.458540      3.673708
  Mo     -3.891529     -4.580042      3.565620
  N      -2.703895     -5.094417      5.106746
  C      -2.848245     -6.540768      5.314570
  C      -2.636100     -7.274644      3.991956
  H      -3.838992     -6.791278      5.738192
  H      -2.105486     -6.933207      6.033606
  H      -3.052337     -8.294410      4.018059
  H      -1.559639     -7.356370      3.788828
  H      -6.615204     -7.161924      2.816172
  H      -5.584314     -7.527854      4.212364
  H      -4.747950     -6.657125      1.396911
  H      -4.361375     -8.212113      2.192567
  H      -1.889980     -4.813009      0.269708
  H      -3.512961     -5.480855      0.172776
  H      -1.339838     -5.977149      2.256391
  H      -2.105657     -7.175556      1.165327
  C       0.270218      0.935534      4.152014
  C      -0.723041      1.905735      3.513931
  C      -2.118017      1.824391      4.117187
  O      -2.671092      0.494201      3.999627
  C      -3.282517      0.195213      2.812141
  O      -3.491207      1.006602      1.914076
  N      -3.624263     -1.119022      2.802059
  C      -4.295865     -1.736367      1.683353
  C      -3.501738     -2.792551      0.885375
  C      -4.392297     -3.106972     -0.365955
  C      -3.603405     -3.206622     -1.672417
  C      -2.887333     -1.884634     -1.999097
  C      -2.334006     -1.191294     -0.732219
  C      -2.157863     -2.169855      0.432453
  C      -7.819777      0.100640      9.419810
  C      -8.046987     -1.001072      8.385968
  C      -8.370750     -2.329071      9.053064
  O      -8.669679     -3.355656      8.075921
  C      -7.579294     -3.989437      7.542295
  O      -6.425174     -3.831303      7.924994
  N      -7.979744     -4.823008      6.543259
  C      -7.040649     -5.502113      5.671049
  C      -6.741645     -4.779584      4.332046
  C      -8.001249     -4.719368      3.435698
  C      -7.853619     -3.633843      2.372067
  C      -7.864177     -2.232995      3.013224
  C      -7.262067     -2.245511      4.432974
  C      -6.207985     -3.342730      4.616156
  C      -5.975134      2.802295      6.587887
  C      -5.667577      1.380445      6.121026
  C      -4.713955      0.677845      7.071373
  O      -4.450368     -0.654366      6.576065
  C      -3.136150     -1.025554      6.497661
  O      -2.194411     -0.375248      6.931478
  N      -3.040793     -2.220130      5.843170
  C      -1.776891     -2.923379      5.715792
  C      -1.859477     -4.408438      6.100199
  C      -2.444329     -4.558698      7.522173
  C      -1.611470     -3.851087      8.603165
  C      -0.088923     -4.059380      8.413477
  C       0.201716     -5.220231      7.460768
  C      -0.393641     -4.958696      6.071657
  H       0.367356      1.120315      5.232535
  H       1.266410      1.033802      3.697757
  H      -0.058815     -0.105523      4.024907
  H      -0.798252      1.725780      2.429886
  H      -0.373553      2.944884      3.635610
  H      -2.799792      2.541747      3.639318
  H      -2.089430      2.002835      5.201472
  H      -3.388836     -1.673295      3.625992
  H      -4.566570     -0.914439      1.009077
  H      -5.230721     -2.210369      2.019271
  H      -4.961613     -4.029687     -0.173895
  H      -5.147214     -2.310309     -0.480078
  H      -4.275510     -3.486760     -2.498936
  H      -2.861867     -4.016737     -1.595657
  H      -2.072535     -2.083592     -2.712956
  H      -3.586405     -1.204779     -2.511622
  H      -3.011008     -0.384743     -0.412485
  H      -1.373834     -0.701713     -0.955128
  H      -1.455499     -2.964020      0.137756
  H      -1.703333     -1.665955      1.298369
  H      -6.970154     -0.140373     10.076253
  H      -8.706728      0.241903     10.056200
  H      -7.603239      1.060701      8.931471
  H      -7.149278     -1.128178      7.761715
  H      -8.875890     -0.728789      7.712900
  H      -9.282382     -2.255101      9.662415
  H      -7.537725     -2.664941      9.687122
  H      -8.964142     -4.799566      6.298150
  H      -7.425795     -6.512556      5.462355
  H      -6.095247     -5.602075      6.223321
  H      -8.161928     -5.708048      2.978903
  H      -8.896990     -4.514358      4.047734
  H      -8.644731     -3.713157      1.612012
  H      -6.897714     -3.801997      1.847250
  H      -7.311553     -1.528853      2.373215
  H      -8.896602     -1.853348      3.066056
  H      -8.056715     -2.416582      5.175841
  H      -6.820136     -1.269621      4.678560
  H      -5.796447     -3.295543      5.631592
  H      -5.397058     -3.083737      3.866829
  H      -6.673155      3.300731      5.901456
  H      -5.059662      3.411059      6.636490
  H      -6.430691      2.806241      7.590151
  H      -6.598759      0.796320      6.041861
  H      -5.214383      1.397458      5.117237
  H      -5.153134      0.578980      8.077021
  H      -3.760821      1.216707      7.162109
  H      -3.892412     -2.773906      5.766932
  H      -1.049407     -2.401166      6.349374
  H      -1.409853     -2.865669      4.674352
  H      -3.480076     -4.188179      7.530828
  H      -2.507028     -5.632884      7.753588
  H      -1.841186     -2.775030      8.605843
  H      -1.925316     -4.233336      9.586675
  H       0.397166     -4.231415      9.385415
  H       0.369220     -3.144845      8.001388
  H      -0.219107     -6.150903      7.878992
  H       1.287064     -5.385897      7.373692
  H      -0.364086     -5.880486      5.473063
  H       0.239659     -4.233513      5.532760
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885786812199
  N      -3.273842     -4.013480      1.719768
  C      -2.746314     -5.115680      0.898858
  C      -2.276567     -6.261139      1.771187
  N      -3.256329     -6.506408      2.866251
  C      -4.518738     -7.132794      2.359133
  C      -5.679938     -6.872301      3.317754
  N      -5.634753     -5.458433      3.667597
  Mo     -3.896518     -4.580234      3.566611
  N      -2.711189     -5.091946      5.109893
  C      -2.855693     -6.537902      5.320158
  C      -2.642803     -7.274911      3.999133
  H      -3.846785     -6.787551      5.743498
  H      -2.113725     -6.929067      6.040700
  H      -3.062338     -8.293271      4.026354
  H      -1.566193     -7.360795      3.798450
  H      -6.617548     -7.161051      2.805512
  H      -5.593312     -7.527780      4.206557
  H      -4.743522     -6.658214      1.394683
  H      -4.361128     -8.212746      2.192888
  H      -1.880648     -4.814084      0.279633
  H      -3.502990     -5.482359      0.175159
  H      -1.339192     -5.978104      2.268541
  H      -2.100427     -7.176557      1.174400
  C       0.269921      0.938403      4.151641
  C      -0.724706      1.908682      3.515851
  C      -2.119529      1.824616      4.119217
  O      -2.670760      0.493843      4.000119
  C      -3.280524      0.194871      2.811674
  O      -3.489143      1.006545      1.913914
  N      -3.621771     -1.119532      2.800950
  C      -4.293145     -1.736976      1.682115
  C      -3.499453     -2.795318      0.886266
  C      -4.390009     -3.111962     -0.364313
  C      -3.600849     -3.218068     -1.670120
  C      -2.881688     -1.898946     -2.001667
  C      -2.330891     -1.200054     -0.736821
  C      -2.155246     -2.173963      0.431848
  C      -7.821613      0.095500      9.423108
  C      -8.049526     -1.004641      8.387890
  C      -8.373543     -2.333652      9.052929
  O      -8.673296     -3.358346      8.074045
  C      -7.583422     -3.991291      7.538407
  O      -6.428968     -3.834214      7.920405
  N      -7.984727     -4.821646      6.537100
  C      -7.047217     -5.501921      5.664497
  C      -6.745338     -4.778359      4.326479
  C      -8.004344     -4.713057      3.429744
  C      -7.854572     -3.624704      2.369308
  C      -7.861442     -2.225519      3.014493
  C      -7.258870     -2.243180      4.433910
  C      -6.207144     -3.343490      4.613659
  C      -5.977098      2.802506      6.597004
  C      -5.667917      1.380895      6.130551
  C      -4.718157      0.677065      7.084019
  O      -4.453313     -0.654743      6.588796
  C      -3.138670     -1.023321      6.503709
  O      -2.195902     -0.370968      6.932280
  N      -3.045019     -2.216895      5.847693
  C      -1.782258     -2.920128      5.712158
  C      -1.861776     -4.404991      6.098439
  C      -2.438312     -4.554558      7.523700
  C      -1.599157     -3.846229      8.599402
  C      -0.077749     -4.054644      8.400974
  C       0.207296     -5.216201      7.447423
  C      -0.395786     -4.954690      6.061684
  H       0.366032      1.120079      5.232770
  H       1.266219      1.039959      3.698318
  H      -0.057015     -0.102867      4.021080
  H      -0.800180      1.730773      2.431467
  H      -0.376181      2.947954      3.639182
  H      -2.802267      2.541583      3.642120
  H      -2.091026      2.001825      5.203702
  H      -3.388634     -1.673151      3.625934
  H      -4.560934     -0.915407      1.006246
  H      -5.229572     -2.208532      2.017165
  H      -4.961555     -4.032763     -0.169598
  H      -5.143230     -2.314116     -0.481567
  H      -4.273203     -3.500058     -2.495796
  H      -2.861045     -4.029429     -1.589789
  H      -2.065101     -2.103026     -2.712032
  H      -3.577926     -1.220395     -2.519744
  H      -3.009300     -0.393058     -0.421283
  H      -1.371048     -0.710166     -0.960457
  H      -1.452472     -2.969058      0.140537
  H      -1.701504     -1.666659      1.296144
  H      -6.971603     -0.146345     10.078743
  H      -8.708106      0.235864     10.060337
  H      -7.605327      1.056233      8.935963
  H      -7.152034     -1.131034      7.763100
  H      -8.878446     -0.731278      7.715270
  H      -9.284727     -2.260392      9.663038
  H      -7.540407     -2.671132      9.685997
  H      -8.969713     -4.799796      6.294411
  H      -7.434809     -6.511027      5.454104
  H      -6.101697     -5.605037      6.215857
  H      -8.166520     -5.700221      2.970099
  H      -8.899896     -4.508154      4.042102
  H      -8.646460     -3.699914      1.609663
  H      -6.899408     -3.793477      1.843384
  H      -7.307180     -1.521012      2.376320
  H      -8.892888     -1.843392      3.068585
  H      -8.053316     -2.414759      5.176841
  H      -6.814692     -1.268914      4.682156
  H      -5.795707     -3.300203      5.629262
  H      -5.396346     -3.082913      3.863751
  H      -6.672749      3.301186      5.908333
  H      -5.061882      3.411366      6.649067
  H      -6.436164      2.805934      7.597659
  H      -6.598906      0.796962      6.047488
  H      -5.210746      1.398034      5.128576
  H      -5.161106      0.576966      8.087897
  H      -3.765177      1.215536      7.178968
  H      -3.897731     -2.768615      5.770445
  H      -1.049931     -2.397515      6.339735
  H      -1.422767     -2.864144      4.667916
  H      -3.474041     -4.184215      7.538726
  H      -2.499356     -5.628632      7.756207
  H      -1.828668     -2.770135      8.602796
  H      -1.907256     -4.227986      9.584920
  H       0.414281     -4.225476      9.370138
  H       0.377891     -3.140529      7.985138
  H      -0.211513     -6.146628      7.868160
  H       1.292118     -5.382144      7.354408
  H      -0.369044     -5.876131      5.462434
  H       0.234217     -4.228953      5.519657
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885788700386
  N      -3.274024     -4.014954      1.721502
  C      -2.744957     -5.117358      0.901909
  C      -2.275932     -6.262236      1.775419
  N      -3.257177     -6.507540      2.869082
  C      -4.518263     -7.135328      2.360252
  C      -5.681692     -6.874785      3.316252
  N      -5.637788     -5.460703      3.664889
  Mo     -3.900298     -4.581210      3.567258
  N      -2.715692     -5.090059      5.111863
  C      -2.858768     -6.535973      5.323558
  C      -2.644854     -7.274693      4.003499
  H      -3.849783     -6.786033      5.746813
  H      -2.116775     -6.925556      6.044909
  H      -3.064785     -8.292855      4.031727
  H      -1.568114     -7.361394      3.803825
  H      -6.618111     -7.164348      2.802242
  H      -5.596576     -7.529526      4.205757
  H      -4.741521     -6.661990      1.394833
  H      -4.359589     -8.215335      2.195406
  H      -1.878532     -4.815856      0.283718
  H      -3.500531     -5.484680      0.177362
  H      -1.339429     -5.978515      2.274026
  H      -2.098394     -7.177755      1.179200
  C       0.266872      0.934451      4.156253
  C      -0.725848      1.905402      3.518504
  C      -2.121664      1.823047      4.119805
  O      -2.674129      0.492784      4.000683
  C      -3.282251      0.193626      2.811445
  O      -3.488401      1.004800      1.912673
  N      -3.623620     -1.120748      2.800608
  C      -4.293810     -1.738563      1.681300
  C      -3.499297     -2.797444      0.886963
  C      -4.388615     -3.115386     -0.364111
  C      -3.598557     -3.221259     -1.669443
  C      -2.879680     -1.901926     -2.000907
  C      -2.330767     -1.202120     -0.735808
  C      -2.155029     -2.175657      0.433127
  C      -7.826135      0.093298      9.422673
  C      -8.052740     -1.006351      8.386635
  C      -8.377121     -2.335764      9.050678
  O      -8.676984     -3.359774      8.071091
  C      -7.587263     -3.992637      7.535052
  O      -6.432768     -3.836281      7.917240
  N      -7.988798     -4.822135      6.533163
  C      -7.051802     -5.503393      5.660881
  C      -6.748020     -4.779838      4.323163
  C      -8.006342     -4.712632      3.425613
  C      -7.855125     -3.623425      2.366265
  C      -7.860586     -2.224765      3.012609
  C      -7.257985     -2.244070      4.431976
  C      -6.207556     -3.345864      4.611086
  C      -5.970898      2.807914      6.606057
  C      -5.662694      1.386580      6.138198
  C      -4.715499      0.680024      7.092296
  O      -4.452199     -0.651697      6.596201
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  N      -3.046585     -2.213417      5.849636
  C      -1.785014     -2.917291      5.708592
  C      -1.862852     -4.401935      6.096680
  C      -2.433862     -4.550115      7.524281
  C      -1.590415     -3.840793      8.596034
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  C       0.211394     -5.212081      7.438412
  C      -0.397030     -4.951697      6.054789
  H       0.361367      1.116398      5.237479
  H       1.263985      1.034978      3.704495
  H      -0.060753     -0.106584      4.025530
  H      -0.799873      1.727076      2.434093
  H      -0.376485      2.944384      3.641913
  H      -2.802895      2.540501      3.641268
  H      -2.094631      2.000735      5.204242
  H      -3.392437     -1.673977      3.626353
  H      -4.560516     -0.917344      1.004579
  H      -5.230788     -2.209536      2.015531
  H      -4.959308     -4.036758     -0.169430
  H      -5.142651     -2.318419     -0.482114
  H      -4.270295     -3.503755     -2.495447
  H      -2.858466     -4.032286     -1.588508
  H      -2.062103     -2.105992     -2.710144
  H      -3.575578     -1.223934     -2.520169
  H      -3.010485     -0.395894     -0.421074
  H      -1.371353     -0.711079     -0.958745
  H      -1.451688     -2.970363      0.142192
  H      -1.701974     -1.667954      1.297527
  H      -6.976586     -0.148595     10.078889
  H      -8.713206      0.232951     10.059265
  H      -7.609836      1.054404      8.936270
  H      -7.154617     -1.132168      7.762652
  H      -8.881084     -0.732860      7.713347
  H      -9.288409     -2.262734      9.660658
  H      -7.544207     -2.673851      9.683726
  H      -8.973932     -4.800662      6.291088
  H      -7.440781     -6.511821      5.449804
  H      -6.106568     -5.608246      6.212405
  H      -8.168681     -5.699286      2.964897
  H      -8.902192     -4.507734      4.037551
  H      -8.646985     -3.697053      1.606436
  H      -6.900093     -3.792769      1.840319
  H      -7.305730     -1.520259      2.374948
  H      -8.891676     -1.841728      3.067057
  H      -8.052622     -2.415387      5.174742
  H      -6.812792     -1.270476      4.681048
  H      -5.796475     -3.303987      5.626874
  H      -5.396613     -3.084841      3.860812
  H      -6.664800      3.308383      5.916918
  H      -5.055050      3.415614      6.660512
  H      -6.431633      2.810525      7.605961
  H      -6.594251      0.803879      6.052724
  H      -5.203743      1.404417      5.137049
  H      -5.160168      0.579378      8.095315
  H      -3.761759      1.216807      7.189300
  H      -3.900377     -2.763100      5.771232
  H      -1.049372     -2.394222      6.331849
  H      -1.430666     -2.862725      4.662480
  H      -3.469444     -4.179592      7.543036
  H      -2.494095     -5.623921      7.758222
  H      -1.819754     -2.764671      8.599265
  H      -1.894705     -4.221580      9.583112
  H       0.425888     -4.219544      9.359415
  H       0.384389     -3.135969      7.973515
  H      -0.205962     -6.142063      7.861547
  H       1.295825     -5.378263      7.341374
  H      -0.372636     -5.873620      5.456159
  H       0.230931     -4.226449      5.509734
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885791386084
  N      -3.274231     -4.016256      1.724474
  C      -2.743115     -5.118907      0.906529
  C      -2.275089     -6.263114      1.781458
  N      -3.258392     -6.508500      2.873115
  C      -4.517763     -7.137928      2.361852
  C      -5.684235     -6.877210      3.314232
  N      -5.641985     -5.462903      3.661370
  Mo     -3.905182     -4.581917      3.568783
  N      -2.722304     -5.087846      5.115564
  C      -2.863917     -6.533813      5.328375
  C      -2.647808     -7.274145      4.009416
  H      -3.855243     -6.784260      5.750579
  H      -2.122527     -6.921743      6.051183
  H      -3.067825     -8.292252      4.038350
  H      -1.570775     -7.361278      3.811481
  H      -6.618991     -7.167710      2.797655
  H      -5.601439     -7.531093      4.204613
  H      -4.738875     -6.666089      1.395204
  H      -4.357771     -8.218002      2.198760
  H      -1.875673     -4.817471      0.289789
  H      -3.497179     -5.487032      0.180800
  H      -1.339776     -5.978479      2.281792
  H      -2.095697     -7.178727      1.185942
  C       0.264307      0.929710      4.155689
  C      -0.727773      1.902521      3.519753
  C      -2.123367      1.820841      4.121627
  O      -2.677251      0.491170      4.002165
  C      -3.283982      0.192279      2.812186
  O      -3.487663      1.003264      1.912678
  N      -3.626059     -1.121915      2.801041
  C      -4.294288     -1.739906      1.680669
  C      -3.498513     -2.799414      0.888621
  C      -4.385850     -3.118597     -0.363618
  C      -3.593980     -3.224468     -1.667854
  C      -2.875135     -1.904966     -1.998780
  C      -2.328447     -1.204332     -0.733173
  C      -2.153831     -2.177320      0.436369
  C      -7.826979      0.090164      9.422786
  C      -8.054010     -1.008213      8.385421
  C      -8.379387     -2.338012      9.048143
  O      -8.680692     -3.360917      8.067816
  C      -7.591775     -3.994157      7.530595
  O      -6.436942     -3.839094      7.912394
  N      -7.994256     -4.821946      6.527783
  C      -7.058137     -5.504583      5.655716
  C      -6.751987     -4.780964      4.318558
  C      -8.009413     -4.711889      3.419891
  C      -7.856924     -3.621272      2.362161
  C      -7.861548     -2.223430      3.010221
  C      -7.258786     -2.244766      4.429486
  C      -6.209372     -3.347855      4.607538
  C      -5.966884      2.812080      6.614415
  C      -5.659270      1.390774      6.146195
  C      -4.714688      0.682425      7.101667
  O      -4.452792     -0.649735      6.606144
  C      -3.138402     -1.017992      6.510963
  O      -2.192946     -0.367233      6.936247
  N      -3.049569     -2.210401      5.853188
  C      -1.788957     -2.914365      5.705852
  C      -1.864581     -4.398885      6.095536
  C      -2.428028     -4.545513      7.526315
  C      -1.578875     -3.834731      8.592682
  C      -0.059366     -4.043362      8.380648
  C       0.216854     -5.207084      7.427202
  C      -0.399192     -4.948907      6.046502
  H       0.358804      1.109447      5.237282
  H       1.261476      1.030484      3.704113
  H      -0.063918     -0.110888      4.022983
  H      -0.802340      1.725896      2.435123
  H      -0.377472      2.940997      3.644782
  H      -2.804094      2.539322      3.643885
  H      -2.095708      1.997681      5.206185
  H      -3.396537     -1.675320      3.627074
  H      -4.559177     -0.918920      1.002945
  H      -5.232367     -2.209909      2.013057
  H      -4.955978     -4.040374     -0.169150
  H      -5.140382     -2.322307     -0.483004
  H      -4.264574     -3.507423     -2.494634
  H      -2.853738     -4.035248     -1.585817
  H      -2.056362     -2.108971     -2.706655
  H      -3.570535     -1.227507     -2.519396
  H      -3.009122     -0.398339     -0.419908
  H      -1.369012     -0.712793     -0.954919
  H      -1.449717     -2.971696      0.146532
  H      -1.702115     -1.669070      1.301146
  H      -6.977394     -0.152849     10.078536
  H      -8.713910      0.229287     10.059705
  H      -7.610563      1.051823      8.937547
  H      -7.155851     -1.133863      7.761486
  H      -8.882161     -0.733434      7.712416
  H      -9.290446     -2.264766      9.658442
  H      -7.546638     -2.677438      9.680715
  H      -8.979641     -4.800508      6.286787
  H      -7.449074     -6.512090      5.443799
  H      -6.113533     -5.611818      6.207851
  H      -8.171285     -5.697828      2.957448
  H      -8.905801     -4.507727      4.031285
  H      -8.648594     -3.693292      1.601979
  H      -6.901894     -3.790706      1.836277
  H      -7.306554     -1.518367      2.373299
  H      -8.892464     -1.840028      3.065350
  H      -8.053659     -2.416387      5.171906
  H      -6.812943     -1.271782      4.679811
  H      -5.798530     -3.307525      5.623476
  H      -5.398437     -3.085730      3.856778
  H      -6.659066      3.313697      5.924388
  H      -5.050564      3.418875      6.671015
  H      -6.429393      2.814434      7.613518
  H      -6.591199      0.808958      6.058591
  H      -5.198442      1.408735      5.145912
  H      -5.161394      0.582194      8.103780
  H      -3.760249      1.217666      7.200351
  H      -3.904254     -2.758299      5.773365
  H      -1.049939     -2.390608      6.324480
  H      -1.440162     -2.860807      4.657779
  H      -3.463438     -4.174886      7.550029
  H      -2.486905     -5.618975      7.762099
  H      -1.808577     -2.758692      8.596014
  H      -1.877578     -4.214583      9.581828
  H       0.441475     -4.211966      9.345671
  H       0.392395     -3.130155      7.958609
  H      -0.198209     -6.136442      7.853950
  H       1.300741     -5.373368      7.324498
  H      -0.378258     -5.871960      5.449459
  H       0.225909     -4.224803      5.496642
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885793810419
  N      -3.275312     -4.017216      1.728615
  C      -2.740835     -5.119902      0.912835
  C      -2.273326     -6.262962      1.789560
  N      -3.259051     -6.508930      2.878735
  C      -4.516020     -7.140987      2.364439
  C      -5.686481     -6.880609      3.312222
  N      -5.646760     -5.466092      3.657614
  Mo     -3.911399     -4.582204      3.571373
  N      -2.730796     -5.084326      5.121141
  C      -2.870786     -6.530382      5.335069
  C      -2.650521     -7.272344      4.017537
  H      -3.862967     -6.781257      5.754841
  H      -2.130941     -6.916318      6.060437
  H      -3.069586     -8.290847      4.046944
  H      -1.572917     -7.358770      3.822399
  H      -6.619010     -7.172567      2.792348
  H      -5.606457     -7.533483      4.203629
  H      -4.734652     -6.671094      1.396288
  H      -4.353842     -8.221051      2.203539
  H      -1.872369     -4.817937      0.297861
  H      -3.492735     -5.489556      0.185628
  H      -1.339658     -5.976566      2.291973
  H      -2.091093     -7.178621      1.194984
  C       0.260951      0.922075      4.156008
  C      -0.729697      1.897767      3.522215
  C      -2.125194      1.817477      4.124468
  O      -2.681407      0.488799      4.004395
  C      -3.286629      0.190720      2.813505
  O      -3.487388      1.001852      1.913454
  N      -3.630586     -1.122973      2.801932
  C      -4.296075     -1.740974      1.679957
  C      -3.498819     -2.801463      0.890882
  C      -4.384117     -3.122849     -0.362355
  C      -3.590408     -3.228753     -1.665427
  C      -2.872707     -1.908659     -1.996305
  C      -2.326849     -1.207277     -0.730681
  C      -2.153722     -2.179318      0.439868
  C      -7.828557      0.086683      9.421020
  C      -8.055128     -1.010478      8.382150
  C      -8.384025     -2.340123      9.043401
  O      -8.687025     -3.361719      8.062190
  C      -7.599093     -3.996123      7.524344
  O      -6.444147     -3.843969      7.907102
  N      -8.002491     -4.821587      6.520116
  C      -7.067131     -5.506464      5.648941
  C      -6.756663     -4.782696      4.312876
  C      -8.012371     -4.710458      3.411982
  C      -7.857314     -3.617567      2.356963
  C      -7.861037     -2.221128      3.007874
  C      -7.257992     -2.245657      4.427017
  C      -6.210616     -3.351086      4.603694
  C      -5.962111      2.817124      6.623061
  C      -5.654715      1.395799      6.154862
  C      -4.714425      0.685475      7.113220
  O      -4.454088     -0.647550      6.619344
  C      -3.139735     -1.015229      6.518043
  O      -2.192764     -0.364312      6.939893
  N      -3.053414     -2.206790      5.859148
  C      -1.793715     -2.910270      5.703817
  C      -1.866261     -4.394783      6.094659
  C      -2.419218     -4.540200      7.529751
  C      -1.562091     -3.828505      8.589223
  C      -0.044165     -4.037264      8.366318
  C       0.224928     -5.201679      7.411772
  C      -0.401427     -4.944909      6.035381
  H       0.355166      1.098753      5.238131
  H       1.258382      1.022819      3.705015
  H      -0.068420     -0.117804      4.020469
  H      -0.804688      1.723457      2.437276
  H      -0.377813      2.935432      3.649571
  H      -2.804905      2.537568      3.647663
  H      -2.096917      1.993142      5.209186
  H      -3.402560     -1.677218      3.627741
  H      -4.558448     -0.920198      1.000986
  H      -5.235740     -2.209545      2.009712
  H      -4.953138     -4.045255     -0.167625
  H      -5.139559     -2.327669     -0.483383
  H      -4.259667     -3.512942     -2.492877
  H      -2.849388     -4.038710     -1.582026
  H      -2.053670     -2.111899     -2.704087
  H      -3.568795     -1.232019     -2.517066
  H      -3.007320     -0.400543     -0.418921
  H      -1.366896     -0.716500     -0.951866
  H      -1.448884     -2.973535      0.151487
  H      -1.703262     -1.670186      1.304772
  H      -6.980435     -0.158186     10.077967
  H      -8.716441      0.226335     10.056499
  H      -7.610133      1.048553      8.937109
  H      -7.155870     -1.136940      7.759992
  H      -8.881616     -0.733767      7.707891
  H      -9.295482     -2.265348      9.652931
  H      -7.552626     -2.681862      9.676506
  H      -8.987979     -4.799470      6.279670
  H      -7.461053     -6.512504      5.435561
  H      -6.123972     -5.617418      6.202809
  H      -8.173492     -5.695212      2.946705
  H      -8.909832     -4.507334      4.022142
  H      -8.648211     -3.686994      1.595726
  H      -6.901980     -3.787076      1.831694
  H      -7.306129     -1.514919      2.372155
  H      -8.891814     -1.837513      3.064165
  H      -8.053309     -2.417203      5.168936
  H      -6.810631     -1.273815      4.679048
  H      -5.800336     -3.313235      5.619932
  H      -5.399316     -3.087657      3.852599
  H      -6.651316      3.320166      5.931099
  H      -5.045246      3.422743      6.683369
  H      -6.428009      2.819264      7.620612
  H      -6.586980      0.815049      6.063691
  H      -5.190515      1.413881      5.156136
  H      -5.164696      0.586407      8.113810
  H      -3.759106      1.218617      7.214661
  H      -3.908966     -2.752764      5.777115
  H      -1.051101     -2.385732      6.317396
  H      -1.451338     -2.857046      4.653549
  H      -3.454244     -4.169133      7.560603
  H      -2.476535     -5.613382      7.767146
  H      -1.791925     -2.752505      8.593447
  H      -1.853353     -4.207636      9.580868
  H       0.463444     -4.205425      9.327872
  H       0.404659     -3.124323      7.940592
  H      -0.187234     -6.130513      7.842426
  H       1.307978     -5.368309      7.301159
  H      -0.384949     -5.868829      5.439537
  H       0.219694     -4.221665      5.479881
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885795859602
  N      -3.275432     -4.017532      1.732539
  C      -2.737859     -5.120531      0.919096
  C      -2.271544     -6.262574      1.797769
  N      -3.259947     -6.508512      2.884334
  C      -4.514912     -7.142223      2.366924
  C      -5.689034     -6.881470      3.310214
  N      -5.650983     -5.466786      3.654279
  Mo     -3.916304     -4.581235      3.573976
  N      -2.738486     -5.080654      5.126904
  C      -2.878089     -6.526726      5.341688
  C      -2.654041     -7.270234      4.025548
  H      -3.871344     -6.777277      5.758912
  H      -2.140169     -6.911384      6.069615
  H      -3.072690     -8.288917      4.055192
  H      -1.575894     -7.356443      3.833317
  H      -6.619533     -7.174221      2.787071
  H      -5.612215     -7.533632      4.202467
  H      -4.730752     -6.673947      1.397366
  H      -4.351351     -8.222363      2.208049
  H      -1.868135     -4.818356      0.306077
  H      -3.487603     -5.491429      0.190311
  H      -1.339441     -5.974892      2.302367
  H      -2.086890     -7.178422      1.204228
  C       0.260973      0.912765      4.149831
  C      -0.728621      1.892462      3.520545
  C      -2.123145      1.813965      4.125283
  O      -2.682440      0.486563      4.005185
  C      -3.286721      0.189376      2.813648
  O      -3.484983      1.000737      1.913236
  N      -3.633639     -1.123525      2.802096
  C      -4.296562     -1.741413      1.678565
  C      -3.497904     -2.802981      0.892632
  C      -4.381090     -3.126336     -0.361695
  C      -3.585401     -3.232580     -1.663466
  C      -2.868583     -1.912021     -1.994225
  C      -2.323440     -1.209989     -0.728553
  C      -2.152268     -2.180978      0.443146
  C      -7.834980      0.083055      9.424180
  C      -8.060224     -1.012091      8.382804
  C      -8.389471     -2.342910      9.041462
  O      -8.693255     -3.362750      8.058608
  C      -7.605907     -3.997275      7.519714
  O      -6.450752     -3.846343      7.902387
  N      -8.009860     -4.820126      6.513623
  C      -7.074913     -5.506405      5.642964
  C      -6.760939     -4.782267      4.308030
  C      -8.015282     -4.707594      3.405338
  C      -7.858162     -3.613038      2.352341
  C      -7.861165     -2.217624      3.005313
  C      -7.258414     -2.244598      4.424578
  C      -6.212555     -3.351708      4.600566
  C      -5.963493      2.817704      6.630773
  C      -5.655336      1.396244      6.163440
  C      -4.716355      0.686293      7.123449
  O      -4.456179     -0.647427      6.631457
  C      -3.141613     -1.013082      6.523680
  O      -2.193681     -0.360930      6.941614
  N      -3.056825     -2.204585      5.865032
  C      -1.797415     -2.906822      5.702985
  C      -1.867074     -4.391325      6.094296
  C      -2.409666     -4.535834      7.533563
  C      -1.544754     -3.823210      8.586138
  C      -0.028417     -4.031726      8.352383
  C       0.233682     -5.196909      7.396934
  C      -0.403042     -4.942019      6.024856
  H       0.355979      1.084747      5.232639
  H       1.258267      1.013911      3.698630
  H      -0.069894     -0.126099      4.010172
  H      -0.805767      1.721379      2.435277
  H      -0.374312      2.928989      3.650463
  H      -2.802319      2.536028      3.650652
  H      -2.092492      1.988258      5.210141
  H      -3.406210     -1.679001      3.627196
  H      -4.556204     -0.920792      0.998334
  H      -5.237918     -2.208508      2.005528
  H      -4.949511     -4.049051     -0.166692
  H      -5.137020     -2.331887     -0.484534
  H      -4.253249     -3.517859     -2.491693
  H      -2.843795     -4.041866     -1.578586
  H      -2.049326     -2.114619     -2.701924
  H      -3.565243     -1.236079     -2.515127
  H      -3.003407     -0.402205     -0.418433
  H      -1.362737     -0.720400     -0.949116
  H      -1.446736     -2.975173      0.156516
  H      -1.703205     -1.670891      1.308224
  H      -6.987447     -0.163016     10.081438
  H      -8.723562      0.221164     10.059012
  H      -7.616357      1.045983      8.942476
  H      -7.160334     -1.137016      7.761278
  H      -8.886288     -0.734192      7.708521
  H      -9.300823     -2.268899      9.651252
  H      -7.558109     -2.686102      9.673824
  H      -8.995356     -4.797086      6.273343
  H      -7.471103     -6.511271      5.428250
  H      -6.133120     -5.620269      6.198498
  H      -8.175918     -5.691426      2.937907
  H      -8.913534     -4.505129      4.014549
  H      -8.648431     -3.680573      1.590273
  H      -6.902583     -3.782687      1.827585
  H      -7.305956     -1.510699      2.370657
  H      -8.891769     -1.833611      3.062117
  H      -8.054379     -2.416171      5.165756
  H      -6.810078     -1.273562      4.678043
  H      -5.803043     -3.315629      5.617167
  H      -5.400627     -3.086998      3.849695
  H      -6.651640      3.320578      5.937637
  H      -5.046745      3.423373      6.692406
  H      -6.430928      2.820091      7.627610
  H      -6.587346      0.815216      6.071328
  H      -5.189974      1.414014      5.165258
  H      -5.168174      0.588260      8.123420
  H      -3.760897      1.219024      7.225607
  H      -3.912586     -2.750069      5.782689
  H      -1.052262     -2.381518      6.312781
  H      -1.460080     -2.853084      4.651064
  H      -3.444322     -4.164491      7.571754
  H      -2.465152     -5.608802      7.772338
  H      -1.774961     -2.747297      8.591384
  H      -1.828497     -4.201807      9.580172
  H       0.486022     -4.199302      9.310404
  H       0.417188     -3.118937      7.922975
  H      -0.175609     -6.125120      7.831619
  H       1.315830     -5.363937      7.278442
  H      -0.391406     -5.867287      5.430980
  H       0.214100     -4.220203      5.463095
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5661780-bHKZ/orca E -6451.885796975485
  N      -3.275803     -4.017104      1.734706
  C      -2.736184     -5.120042      0.922399
  C      -2.270252     -6.261558      1.801960
  N      -3.259912     -6.507769      2.887241
  C      -4.513799     -7.142529      2.368372
  C      -5.689737     -6.881842      3.309506
  N      -5.652675     -5.467104      3.653160
  Mo     -3.918629     -4.580341      3.575519
  N      -2.742257     -5.078292      5.130248
  C      -2.881661     -6.524412      5.345158
  C      -2.655206     -7.268456      4.029683
  H      -3.875534     -6.774914      5.760815
  H      -2.144904     -6.908488      6.074524
  H      -3.073100     -8.287469      4.059238
  H      -1.576695     -7.353952      3.839148
  H      -6.619229     -7.175078      2.784813
  H      -5.614390     -7.533768      4.202088
  H      -4.728378     -6.675098      1.398125
  H      -4.349375     -8.222679      2.210497
  H      -1.865868     -4.817359      0.310507
  H      -3.484642     -5.491686      0.192684
  H      -1.338956     -5.973148      2.307651
  H      -2.084225     -7.177400      1.208832
  C       0.259362      0.905173      4.148890
  C      -0.728872      1.887969      3.522282
  C      -2.123130      1.810886      4.127858
  O      -2.684540      0.484434      4.007122
  C      -3.288077      0.188382      2.814948
  O      -3.484854      1.000337      1.914736
  N      -3.636971     -1.123966      2.802820
  C      -4.298053     -1.741484      1.678053
  C      -3.498300     -2.803345      0.893587
  C      -4.380370     -3.128254     -0.361094
  C      -3.583640     -3.234774     -1.662138
  C      -2.868095     -1.913677     -1.993276
  C      -2.322705     -1.211108     -0.727920
  C      -2.152548     -2.181138      0.444739
  C      -7.837303      0.082858      9.421091
  C      -8.063345     -1.011993      8.379555
  C      -8.392346     -2.342899      9.038206
  O      -8.696766     -3.362497      8.055314
  C      -7.609791     -3.997678      7.516505
  O      -6.454764     -3.848519      7.900203
  N      -8.014122     -4.820191      6.510250
  C      -7.079147     -5.507160      5.640081
  C      -6.762880     -4.782352      4.306174
  C      -8.016298     -4.705858      3.402218
  C      -7.857871     -3.609762      2.351042
  C      -7.860925     -2.215348      3.006046
  C      -7.258473     -2.244412      4.425448
  C      -6.213439     -3.352494      4.600532
  C      -5.963365      2.818258      6.633006
  C      -5.654162      1.396991      6.165694
  C      -4.719002      0.685897      7.128589
  O      -4.458249     -0.647863      6.637052
  C      -3.143503     -1.012696      6.528038
  O      -2.195539     -0.359440      6.944273
  N      -3.058704     -2.203905      5.869162
  C      -1.799105     -2.904807      5.703379
  C      -1.866836     -4.389397      6.094200
  C      -2.403133     -4.534107      7.535917
  C      -1.533761     -3.821028      8.584502
  C      -0.018356     -4.029390      8.344456
  C       0.239661     -5.194565      7.387940
  C      -0.403198     -4.940237      6.018546
  H       0.354223      1.073608      5.232263
  H       1.256909      1.006515      3.698289
  H      -0.072660     -0.132858      4.005821
  H      -0.806937      1.719221      2.436723
  H      -0.372627      2.923593      3.654115
  H      -2.801616      2.534373      3.654399
  H      -2.091435      1.984151      5.212832
  H      -3.409438     -1.680801      3.626957
  H      -4.556360     -0.920853      0.997332
  H      -5.240123     -2.208300      2.003322
  H      -4.948303     -4.051190     -0.165741
  H      -5.136753     -2.334384     -0.485006
  H      -4.250560     -3.521280     -2.490694
  H      -2.841233     -4.043245     -1.576168
  H      -2.049215     -2.115538     -2.701608
  H      -3.565780     -1.238410     -2.513684
  H      -3.001901     -0.402364     -0.418679
  H      -1.361428     -0.722685     -0.948558
  H      -1.446379     -2.975219      0.159410
  H      -1.704428     -1.670110      1.309759
  H      -6.989692     -0.163685     10.078077
  H      -8.725679      0.221211     10.056140
  H      -7.618350      1.045777      8.939510
  H      -7.163897     -1.136777      7.757343
  H      -8.889903     -0.733804      7.706011
  H      -9.303345     -2.268808      9.648519
  H      -7.560626     -2.686314      9.669949
  H      -8.999411     -4.795879      6.269235
  H      -7.476613     -6.511258      5.424132
  H      -6.138321     -5.622835      6.196876
  H      -8.176624     -5.688949      2.933106
  H      -8.915118     -4.504062      4.010813
  H      -8.647519     -3.675894      1.588198
  H      -6.901975     -3.778977      1.826733
  H      -7.305692     -1.507470      2.372477
  H      -8.891543     -1.831429      3.063280
  H      -8.054831     -2.416348      5.166109
  H      -6.809553     -1.273979      4.680196
  H      -5.804458     -3.317924      5.617400
  H      -5.401036     -3.086598      3.850202
  H      -6.648544      3.322129      5.937648
  H      -5.046503      3.423340      6.698642
  H      -6.434646      2.820123      7.628023
  H      -6.586074      0.816418      6.069845
  H      -5.185277      1.415328      5.169166
  H      -5.174428      0.587754      8.126921
  H      -3.763467      1.217774      7.234371
  H      -3.914276     -2.749454      5.785859
  H      -1.053054     -2.379122      6.311762
  H      -1.464188     -2.849883      4.650713
  H      -3.437683     -4.162991      7.578963
  H      -2.457088     -5.607076      7.775030
  H      -1.764144     -2.745158      8.590354
  H      -1.813201     -4.199343      9.579868
  H       0.500061     -4.197089      9.300305
  H       0.425399     -3.116493      7.913370
  H      -0.167918     -6.122625      7.824514
  H       1.321255     -5.361741      7.264740
  H      -0.394365     -5.866101      5.425552
  H       0.211424     -4.218989      5.453310
