92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.729079524908
  N      -2.803650      1.032255      5.633869
  Mo     -3.949111      2.563545      4.625113
  N      -5.346031      2.759240      6.322002
  C      -5.044464      3.653011      7.415921
  C      -4.076353      2.974597      8.409719
  N      -2.790551      2.710763      7.811609
  C      -2.200798      1.404197      7.963465
  C      -1.751389      0.835314      6.594758
  C      -1.873026      3.823762      7.772907
  C      -1.455783      4.170681      6.321193
  N      -2.585069      4.036195      5.440093
  H      -0.851838      1.353595      6.249288
  H      -1.519669     -0.232036      6.703628
  H      -1.330656      1.426049      8.634807
  H      -2.944413      0.723713      8.383275
  H      -1.061665      5.194560      6.292426
  H      -0.674070      3.486596      5.977629
  H      -2.360841      4.700687      8.205876
  H      -0.965971      3.611947      8.353353
  H      -5.959566      3.930595      7.961153
  H      -4.587780      4.566001      7.021194
  H      -4.532478      2.032278      8.721170
  H      -3.987097      3.620337      9.296127
  C      -4.259795     -4.151200      7.696958
  C      -5.671384     -3.743874      7.263021
  C      -5.692153     -3.389314      5.804099
  C      -5.847570     -4.377685      4.837068
  C      -5.827595     -4.063876      3.489247
  C      -5.625715     -2.757716      3.084222
  C      -5.442089     -1.758381      4.036072
  C      -5.217885     -0.364292      3.586284
  O      -5.735176      0.063603      2.538182
  N      -4.405782      0.435148      4.310653
  C      -3.450300      0.029241      5.132928
  C      -5.499873     -2.079160      5.390635
  C      -0.606876      8.337296      0.419430
  C      -0.739390      8.372124      1.944799
  C      -2.180652      8.254808      2.347616
  C      -2.994298      9.381681      2.412973
  C      -4.338408      9.271171      2.723428
  C      -4.893817      8.030043      2.980522
  C      -4.088958      6.895919      2.945634
  C      -4.701145      5.558334      3.188417
  O      -5.671696      5.188206      2.508047
  N      -4.169782      4.749570      4.130046
  C      -3.116956      5.072993      4.888494
  C      -2.740348      7.013143      2.619395
  C     -10.747872     -3.408088      6.902167
  C      -9.289977     -3.472061      6.437297
  C      -9.054153     -2.503157      5.314869
  C      -9.408484     -2.837801      4.012133
  C      -9.275047     -1.924594      2.981521
  C      -8.786241     -0.656983      3.238727
  C      -8.398647     -0.315425      4.528463
  C      -7.878416      1.049884      4.792380
  O      -8.318345      2.044662      4.164994
  N      -6.885596      1.136817      5.662075
  C      -6.510740      2.197480      6.353033
  C      -8.536001     -1.239317      5.556983
  H      -3.919247     -5.006135      7.118923
  H      -3.562194     -3.331254      7.541567
  H      -4.255248     -4.417197      8.750546
  H      -6.353042     -4.573929      7.447974
  H      -5.997561     -2.885679      7.852701
  H      -5.997906     -5.400917      5.145772
  H      -5.966436     -4.836945      2.749645
  H      -5.599177     -2.488213      2.038641
  H      -3.165197     -1.019892      5.284000
  H      -5.434937     -1.282421      6.119924
  H       0.437712      8.423516      0.132659
  H      -1.000156      7.402031      0.026166
  H      -1.162132      9.157074     -0.029096
  H      -0.167691      7.547037      2.372857
  H      -0.330071      9.311503      2.318427
  H      -2.570096     10.352973      2.209090
  H      -4.960839     10.151653      2.761983
  H      -5.942930      7.923069      3.214685
  H      -2.746049      6.097481      5.015090
  H      -2.132463      6.119550      2.550215
  H     -11.418315     -3.654163      6.082826
  H     -10.989184     -2.406060      7.250127
  H     -10.913848     -4.110204      7.715005
  H      -9.066132     -4.483714      6.097545
  H      -8.634543     -3.229073      7.273206
  H      -9.799248     -3.822730      3.805178
  H      -9.556646     -2.194448      1.974684
  H      -8.680259      0.076698      2.450752
  H      -7.238551      2.554118      7.110515
  H      -8.245171     -0.949027      6.557170
  N      -2.694421      2.452234      2.907480
  H      -2.602303      3.172792      2.182920
  H      -2.078620      1.668873      2.662919
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.748324854689
  N      -2.754157      1.014901      5.688709
  Mo     -3.902468      2.538761      4.671370
  N      -5.306478      2.754790      6.352310
  C      -4.994978      3.654297      7.455646
  C      -4.037740      2.980389      8.462744
  N      -2.742606      2.708751      7.874974
  C      -2.149682      1.401738      8.025107
  C      -1.699232      0.835708      6.653544
  C      -1.820500      3.819548      7.819307
  C      -1.403286      4.146345      6.361948
  N      -2.534451      4.018391      5.477395
  H      -0.795430      1.357194      6.307434
  H      -1.462092     -0.234748      6.763031
  H      -1.274249      1.423548      8.701070
  H      -2.895025      0.716729      8.447747
  H      -1.001603      5.170930      6.319415
  H      -0.619444      3.453442      6.024671
  H      -2.306171      4.708049      8.244699
  H      -0.909030      3.611832      8.407251
  H      -5.915056      3.942790      7.991067
  H      -4.528600      4.568007      7.064715
  H      -4.498064      2.036380      8.780324
  H      -3.954202      3.634881      9.351386
  C      -4.153442     -4.180431      7.815754
  C      -5.572859     -3.744600      7.416088
  C      -5.647935     -3.413771      5.947614
  C      -5.872846     -4.414088      4.996552
  C      -5.914698     -4.111360      3.637196
  C      -5.706233     -2.806253      3.204840
  C      -5.447811     -1.797763      4.138085
  C      -5.220708     -0.403114      3.658939
  O      -5.768228      0.019346      2.632078
  N      -4.378166      0.407239      4.376040
  C      -3.408452      0.000435      5.195576
  C      -5.444785     -2.108112      5.503791
  C      -0.661139      8.335487      0.297196
  C      -0.772424      8.386277      1.830087
  C      -2.206899      8.258614      2.275638
  C      -3.036027      9.382677      2.351015
  C      -4.379089      9.258561      2.699078
  C      -4.917386      8.007138      2.983206
  C      -4.097722      6.875481      2.940031
  C      -4.698213      5.528156      3.209213
  O      -5.678866      5.152594      2.555888
  N      -4.136462      4.723058      4.163941
  C      -3.071330      5.057722      4.915077
  C      -2.751021      7.008050      2.578653
  C     -10.687408     -3.568358      6.702112
  C      -9.256228     -3.536990      6.141361
  C      -9.101403     -2.459890      5.097159
  C      -9.512891     -2.685386      3.779495
  C      -9.441139     -1.673666      2.824753
  C      -8.962846     -0.416117      3.175799
  C      -8.516835     -0.181514      4.478117
  C      -7.985926      1.169479      4.832450
  O      -8.468104      2.199330      4.303942
  N      -6.930651      1.188527      5.661969
  C      -6.505333      2.207832      6.384115
  C      -8.591855     -1.203205      5.428111
  H      -3.848108     -5.062916      7.241360
  H      -3.433500     -3.376134      7.617775
  H      -4.113957     -4.427987      8.883745
  H      -6.277029     -4.555151      7.646033
  H      -5.861090     -2.862573      8.003928
  H      -6.036051     -5.439968      5.328105
  H      -6.115632     -4.895381      2.908597
  H      -5.744954     -2.543558      2.150108
  H      -3.131047     -1.051591      5.357098
  H      -5.329313     -1.300950      6.226706
  H       0.385982      8.430124     -0.015375
  H      -1.053763      7.385337     -0.084874
  H      -1.236709      9.150207     -0.157481
  H      -0.178286      7.569181      2.261302
  H      -0.360577      9.338900      2.189703
  H      -2.623810     10.366245      2.124767
  H      -5.015358     10.141207      2.745276
  H      -5.968015      7.891457      3.244238
  H      -2.701465      6.086560      5.033592
  H      -2.126863      6.115651      2.504371
  H     -11.409825     -3.760885      5.900287
  H     -10.938332     -2.604706      7.161733
  H     -10.788039     -4.354621      7.461044
  H      -9.022148     -4.513586      5.695084
  H      -8.549324     -3.354664      6.961888
  H      -9.895268     -3.667706      3.498858
  H      -9.763714     -1.862412      1.801334
  H      -8.901239      0.390565      2.447989
  H      -7.214226      2.588538      7.149091
  H      -8.247538     -1.000622      6.443064
  N      -2.722787      2.420339      2.965450
  H      -2.645988      3.141580      2.245416
  H      -2.126453      1.631161      2.708446
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.758318138533
  N      -2.728405      1.009144      5.699731
  Mo     -3.857394      2.532363      4.664259
  N      -5.295934      2.758982      6.298866
  C      -5.005361      3.660658      7.416701
  C      -4.074951      2.991651      8.448673
  N      -2.760514      2.715541      7.897267
  C      -2.168736      1.406981      8.050138
  C      -1.690586      0.844475      6.685647
  C      -1.834726      3.824670      7.845634
  C      -1.388309      4.138841      6.395488
  N      -2.503245      4.020410      5.488649
  H      -0.777443      1.366335      6.358497
  H      -1.452070     -0.228508      6.797893
  H      -1.304217      1.424146      8.746580
  H      -2.923695      0.719186      8.458073
  H      -0.978942      5.162874      6.350847
  H      -0.597416      3.441766      6.076733
  H      -2.326683      4.720064      8.256665
  H      -0.933247      3.621542      8.457417
  H      -5.941787      3.951288      7.924197
  H      -4.531068      4.578227      7.040525
  H      -4.538932      2.044378      8.759987
  H      -4.015489      3.648900      9.341586
  C      -4.126567     -4.214400      7.796345
  C      -5.551415     -3.781206      7.406900
  C      -5.650160     -3.441395      5.938582
  C      -5.898876     -4.433300      4.977997
  C      -5.962239     -4.113584      3.617732
  C      -5.745340     -2.802439      3.192494
  C      -5.458229     -1.803541      4.132259
  C      -5.218333     -0.405021      3.647983
  O      -5.756416      0.020831      2.629212
  N      -4.352349      0.402913      4.375843
  C      -3.382908     -0.012570      5.201457
  C      -5.443563     -2.129739      5.499344
  C      -0.612023      8.376670      0.296568
  C      -0.748649      8.425551      1.829560
  C      -2.186416      8.285723      2.270795
  C      -3.029436      9.405220      2.343856
  C      -4.378173      9.266636      2.687358
  C      -4.908473      8.005780      2.966750
  C      -4.076326      6.877930      2.925482
  C      -4.674332      5.521949      3.187206
  O      -5.648278      5.145213      2.538180
  N      -4.098394      4.715439      4.153475
  C      -3.036024      5.061778      4.912069
  C      -2.724567      7.026794      2.573340
  C     -10.634999     -3.589705      6.776661
  C      -9.223750     -3.535124      6.164436
  C      -9.107076     -2.466378      5.103150
  C      -9.550997     -2.706585      3.793925
  C      -9.515893     -1.694487      2.828565
  C      -9.044593     -0.423370      3.160685
  C      -8.562586     -0.174720      4.452301
  C      -8.032117      1.189176      4.787051
  O      -8.553743      2.205532      4.283348
  N      -6.939022      1.205882      5.591835
  C      -6.516744      2.217438      6.316168
  C      -8.598748     -1.197356      5.409721
  H      -3.817715     -5.098128      7.216429
  H      -3.406020     -3.404818      7.592677
  H      -4.070576     -4.466180      8.867543
  H      -6.256897     -4.593726      7.645985
  H      -5.838678     -2.900157      8.003800
  H      -6.067543     -5.465440      5.303356
  H      -6.185856     -4.891975      2.883073
  H      -5.804852     -2.527907      2.137253
  H      -3.119900     -1.067213      5.373791
  H      -5.311195     -1.331522      6.233961
  H       0.441802      8.481136     -0.006987
  H      -0.991907      7.420910     -0.096696
  H      -1.189800      9.188916     -0.170926
  H      -0.148727      7.613741      2.272162
  H      -0.345194      9.382820      2.198363
  H      -2.623191     10.397316      2.120644
  H      -5.024107     10.147792      2.732873
  H      -5.963731      7.881401      3.220765
  H      -2.671138      6.094131      5.030523
  H      -2.085079      6.139847      2.504523
  H     -11.386699     -3.803694      6.000920
  H     -10.892517     -2.623818      7.238860
  H     -10.700994     -4.373027      7.549579
  H      -8.981560     -4.515991      5.721921
  H      -8.490314     -3.336253      6.961794
  H      -9.930221     -3.699988      3.529107
  H      -9.863406     -1.896478      1.811266
  H      -9.012745      0.381937      2.424809
  H      -7.219564      2.621645      7.074817
  H      -8.225334     -0.987183      6.417094
  N      -2.760415      2.417045      2.995798
  H      -2.697184      3.145608      2.283828
  H      -2.184170      1.619489      2.723893
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.763435768407
  N      -2.701361      0.990702      5.719139
  Mo     -3.816893      2.510756      4.671519
  N      -5.283552      2.752837      6.270191
  C      -5.003397      3.651450      7.395866
  C      -4.091006      2.986584      8.442115
  N      -2.764614      2.712439      7.918729
  C      -2.173650      1.404091      8.073705
  C      -1.675301      0.840642      6.718138
  C      -1.842388      3.825063      7.863734
  C      -1.375015      4.129602      6.419035
  N      -2.477129      4.012808      5.497492
  H      -0.758647      1.362601      6.402571
  H      -1.432121     -0.230881      6.836734
  H      -1.319674      1.418699      8.783571
  H      -2.934138      0.716130      8.471057
  H      -0.960979      5.152036      6.371332
  H      -0.579514      3.431379      6.116017
  H      -2.342652      4.722274      8.260603
  H      -0.949524      3.633437      8.492241
  H      -5.948168      3.946373      7.885395
  H      -4.523723      4.570210      7.029143
  H      -4.553691      2.037441      8.749672
  H      -4.048813      3.644493      9.335601
  C      -4.079031     -4.234225      7.829187
  C      -5.502233     -3.783914      7.460365
  C      -5.626750     -3.449111      5.993940
  C      -5.918332     -4.437425      5.041653
  C      -6.015700     -4.116695      3.683819
  C      -5.789619     -2.809616      3.251639
  C      -5.456520     -1.815829      4.181487
  C      -5.212031     -0.422332      3.681719
  O      -5.755654      0.004276      2.671112
  N      -4.328251      0.383441      4.403215
  C      -3.358173     -0.035257      5.226591
  C      -5.408506     -2.142169      5.546692
  C      -0.624943      8.372083      0.277288
  C      -0.760440      8.422642      1.808506
  C      -2.193521      8.274312      2.259483
  C      -3.044269      9.387612      2.337078
  C      -4.389963      9.238991      2.688794
  C      -4.909840      7.974399      2.969649
  C      -4.069924      6.852311      2.924233
  C      -4.661969      5.492111      3.185635
  O      -5.638664      5.109728      2.550232
  N      -4.068989      4.689906      4.151918
  C      -3.008497      5.049345      4.907281
  C      -2.721563      7.012304      2.567439
  C     -10.533747     -3.636273      6.722763
  C      -9.155922     -3.530224      6.048967
  C      -9.102200     -2.427145      5.019258
  C      -9.591946     -2.632650      3.720434
  C      -9.609466     -1.588839      2.788464
  C      -9.148826     -0.320325      3.144524
  C      -8.620144     -0.105255      4.423982
  C      -8.096059      1.256412      4.785226
  O      -8.648719      2.278343      4.341164
  N      -6.958659      1.249254      5.534369
  C      -6.521328      2.236730      6.275785
  C      -8.601713     -1.159923      5.345915
  H      -3.789271     -5.125346      7.250969
  H      -3.350018     -3.437277      7.607880
  H      -4.004962     -4.480384      8.900105
  H      -6.217863     -4.581481      7.718824
  H      -5.768674     -2.896929      8.058158
  H      -6.098466     -5.465134      5.372714
  H      -6.277277     -4.890929      2.958239
  H      -5.885552     -2.533362      2.200014
  H      -3.108200     -1.090649      5.411218
  H      -5.245847     -1.348126      6.279238
  H       0.426526      8.483309     -0.030241
  H      -0.998644      7.414123     -0.116107
  H      -1.208380      9.178666     -0.192683
  H      -0.152369      7.618206      2.253509
  H      -0.360275      9.381438      2.176844
  H      -2.646513     10.382061      2.112096
  H      -5.040460     10.115791      2.738871
  H      -5.963067      7.843740      3.226706
  H      -2.649239      6.083967      5.019897
  H      -2.072934      6.132528      2.498707
  H     -11.318164     -3.841435      5.977711
  H     -10.791465     -2.692924      7.228971
  H     -10.550341     -4.444855      7.471223
  H      -8.910682     -4.491206      5.566428
  H      -8.388705     -3.345526      6.818019
  H      -9.962392     -3.623524      3.437249
  H      -9.990184     -1.765955      1.779047
  H      -9.159165      0.508404      2.434806
  H      -7.213051      2.667198      7.030015
  H      -8.188326     -0.979414      6.342873
  N      -2.807522      2.392806      3.009116
  H      -2.761486      3.127573      2.300892
  H      -2.261303      1.582172      2.710770
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.767133135929
  N      -2.665947      0.982962      5.709049
  Mo     -3.761125      2.504745      4.650414
  N      -5.275219      2.741458      6.201659
  C      -5.021919      3.636223      7.337231
  C      -4.133461      2.973370      8.402767
  N      -2.790279      2.705585      7.920213
  C      -2.199953      1.397497      8.075892
  C      -1.663955      0.841097      6.732528
  C      -1.874457      3.823365      7.881782
  C      -1.371974      4.131255      6.451038
  N      -2.451478      4.017576      5.503911
  H      -0.741979      1.367344      6.442156
  H      -1.415576     -0.228643      6.855604
  H      -1.365923      1.406720      8.808963
  H      -2.969119      0.705941      8.448772
  H      -0.956095      5.153429      6.415124
  H      -0.567429      3.436456      6.166258
  H      -2.390347      4.717119      8.265277
  H      -0.997264      3.640913      8.534306
  H      -5.979018      3.928261      7.803820
  H      -4.539034      4.559950      6.986601
  H      -4.596473      2.020714      8.697686
  H      -4.118780      3.627795      9.299445
  C      -4.090662     -4.244423      7.791872
  C      -5.507999     -3.803347      7.397590
  C      -5.608895     -3.458260      5.932603
  C      -5.890112     -4.437210      4.968909
  C      -5.980164     -4.102937      3.615273
  C      -5.750682     -2.793040      3.198036
  C      -5.416235     -1.810046      4.138044
  C      -5.160477     -0.417056      3.643466
  O      -5.685252      0.015224      2.625803
  N      -4.276795      0.380599      4.377457
  C      -3.315559     -0.043300      5.206267
  C      -5.383019     -2.148072      5.499414
  C      -0.607707      8.419878      0.306445
  C      -0.751972      8.463099      1.835133
  C      -2.183855      8.298815      2.280973
  C      -3.045807      9.402092      2.361467
  C      -4.390106      9.237609      2.707327
  C      -4.897791      7.966899      2.977300
  C      -4.046504      6.854348      2.929336
  C      -4.628360      5.487179      3.177180
  O      -5.601357      5.098526      2.540507
  N      -4.027181      4.684062      4.138471
  C      -2.979487      5.051525      4.906136
  C      -2.699645      7.030849      2.581076
  C     -10.584911     -3.541731      6.859891
  C      -9.207152     -3.492390      6.183641
  C      -9.129782     -2.440137      5.105410
  C      -9.618212     -2.695794      3.816017
  C      -9.620126     -1.694055      2.840788
  C      -9.151917     -0.416004      3.144545
  C      -8.618877     -0.153111      4.412334
  C      -8.086398      1.219678      4.718847
  O      -8.654810      2.228167      4.269700
  N      -6.928985      1.233196      5.439286
  C      -6.515928      2.229988      6.179498
  C      -8.608527     -1.168815      5.375676
  H      -3.780531     -5.129147      7.215608
  H      -3.363616     -3.441777      7.589303
  H      -4.034089     -4.495842      8.861724
  H      -6.225401     -4.603992      7.639314
  H      -5.793655     -2.923247      7.996074
  H      -6.076180     -5.466419      5.288701
  H      -6.241655     -4.868909      2.882142
  H      -5.850582     -2.504993      2.150714
  H      -3.075563     -1.099684      5.395735
  H      -5.228347     -1.363315      6.242725
  H       0.443072      8.543011      0.004231
  H      -0.969330      7.460866     -0.093985
  H      -1.196150      9.221342     -0.164600
  H      -0.136863      7.665461      2.281896
  H      -0.361454      9.422551      2.210845
  H      -2.657726     10.401114      2.144290
  H      -5.048440     10.107319      2.760912
  H      -5.950637      7.824696      3.226855
  H      -2.630380      6.088204      5.027086
  H      -2.039531      6.160419      2.513236
  H     -11.374185     -3.765753      6.126354
  H     -10.826364     -2.572743      7.322533
  H     -10.617682     -4.314088      7.643963
  H      -8.977207     -4.478693      5.748764
  H      -8.435544     -3.291066      6.942629
  H     -10.000459     -3.692334      3.575256
  H     -10.000304     -1.911081      1.839803
  H      -9.156831      0.382181      2.401045
  H      -7.220899      2.676863      6.911213
  H      -8.191317     -0.953573      6.363304
  N      -2.811838      2.399923      2.978433
  H      -2.780769      3.143871      2.277837
  H      -2.293825      1.581378      2.649328
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.770669276545
  N      -2.642557      0.969086      5.723052
  Mo     -3.725947      2.490955      4.660286
  N      -5.267087      2.736413      6.181495
  C      -5.018441      3.625777      7.321045
  C      -4.140684      2.963906      8.393842
  N      -2.789739      2.700125      7.933966
  C      -2.201052      1.392883      8.090223
  C      -1.649426      0.835608      6.755398
  C      -1.879416      3.821208      7.894701
  C      -1.359873      4.125085      6.469947
  N      -2.429478      4.012388      5.512555
  H      -0.726540      1.362693      6.472218
  H      -1.395926     -0.231476      6.886023
  H      -1.376753      1.399329      8.833243
  H      -2.974400      0.701753      8.453350
  H      -0.939448      5.145124      6.437294
  H      -0.553434      3.429263      6.196192
  H      -2.403729      4.713893      8.267111
  H      -1.009988      3.648850      8.559057
  H      -5.977947      3.921575      7.779926
  H      -4.532555      4.550619      6.977377
  H      -4.602834      2.010218      8.684603
  H      -4.139057      3.617131      9.290708
  C      -4.079345     -4.242815      7.813059
  C      -5.499022     -3.804141      7.432135
  C      -5.613201     -3.454235      5.970301
  C      -5.912033     -4.427803      5.008751
  C      -6.012434     -4.090710      3.658380
  C      -5.773692     -2.784158      3.242063
  C      -5.421730     -1.806025      4.180038
  C      -5.153642     -0.418998      3.680095
  O      -5.673059      0.014629      2.657929
  N      -4.259071      0.370024      4.404890
  C      -3.297665     -0.056378      5.228134
  C      -5.381542     -2.145525      5.538618
  C      -0.635922      8.405085      0.294311
  C      -0.767954      8.454319      1.821857
  C      -2.194533      8.286158      2.278958
  C      -3.059547      9.384848      2.362819
  C      -4.398834      9.215905      2.718607
  C      -4.898772      7.945004      2.993657
  C      -4.043683      6.837047      2.942450
  C      -4.617977      5.469083      3.194964
  O      -5.598037      5.074047      2.570159
  N      -4.002568      4.668968      4.144856
  C      -2.957040      5.042154      4.908955
  C      -2.701723      7.018146      2.586094
  C     -10.513137     -3.552518      6.819903
  C      -9.153988     -3.487751      6.112650
  C      -9.107413     -2.418587      5.051666
  C      -9.629237     -2.653851      3.772890
  C      -9.664599     -1.636211      2.817920
  C      -9.197043     -0.362257      3.131980
  C      -8.629502     -0.119681      4.387402
  C      -8.102986      1.251118      4.707648
  O      -8.697080      2.264596      4.306008
  N      -6.916628      1.261139      5.375748
  C      -6.512185      2.246850      6.135297
  C      -8.583869     -1.151667      5.329800
  H      -3.771192     -5.123912      7.232708
  H      -3.356325     -3.439476      7.607008
  H      -4.013339     -4.496648      8.880241
  H      -6.212585     -4.605072      7.678775
  H      -5.782652     -2.928148      8.036137
  H      -6.102515     -5.454746      5.328010
  H      -6.286964     -4.852455      2.927654
  H      -5.880614     -2.493889      2.197200
  H      -3.069117     -1.113364      5.425737
  H      -5.213906     -1.365949      6.283173
  H       0.410545      8.531180     -0.016163
  H      -0.996434      7.444275     -0.099511
  H      -1.230528      9.200863     -0.175676
  H      -0.145594      7.663303      2.268339
  H      -0.377172      9.414936      2.191612
  H      -2.677740     10.383660      2.141158
  H      -5.058934     10.082325      2.775872
  H      -5.948602      7.799320      3.248914
  H      -2.610645      6.079538      5.027624
  H      -2.037466      6.152315      2.518572
  H     -11.318843     -3.767550      6.103744
  H     -10.747297     -2.593263      7.303165
  H     -10.524212     -4.336315      7.590941
  H      -8.928942     -4.465629      5.658752
  H      -8.365134     -3.297314      6.854751
  H     -10.012288     -3.646588      3.525017
  H     -10.070497     -1.838025      1.825287
  H      -9.231025      0.449084      2.404637
  H      -7.225723      2.707727      6.848934
  H      -8.138532     -0.953979      6.307505
  N      -2.855725      2.381830      2.944305
  H      -2.845538      3.128452      2.244947
  H      -2.379795      1.550978      2.581504
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.773697616114
  N      -2.611646      0.959582      5.723955
  Mo     -3.683855      2.482125      4.656750
  N      -5.254610      2.725188      6.144461
  C      -5.017492      3.610504      7.288421
  C      -4.154128      2.948992      8.372082
  N      -2.793867      2.690785      7.938310
  C      -2.204869      1.385010      8.096032
  C      -1.631750      0.831814      6.769610
  C      -1.889182      3.815302      7.907432
  C      -1.349487      4.119887      6.490961
  N      -2.406724      4.008258      5.520124
  H      -0.708012      1.363156      6.497916
  H      -1.372003     -0.232894      6.905865
  H      -1.392458      1.389107      8.852240
  H      -2.982465      0.691249      8.445005
  H      -0.926754      5.139212      6.467169
  H      -0.539579      3.424365      6.227625
  H      -2.423934      4.705858      8.270104
  H      -1.028698      3.650493      8.585380
  H      -5.981915      3.906483      7.737176
  H      -4.529134      4.537673      6.953775
  H      -4.617189      1.993348      8.654981
  H      -4.170268      3.600667      9.270057
  C      -4.081139     -4.240590      7.813652
  C      -5.498734     -3.799946      7.428694
  C      -5.607730     -3.447912      5.966846
  C      -5.915349     -4.418772      5.005868
  C      -6.013283     -4.081230      3.655426
  C      -5.761955     -2.777451      3.239093
  C      -5.400733     -1.801898      4.176988
  C      -5.116556     -0.420034      3.674838
  O      -5.622092      0.012833      2.644012
  N      -4.223684      0.362402      4.403737
  C      -3.267898     -0.065811      5.229592
  C      -5.363856     -2.140895      5.535354
  C      -0.644546      8.424113      0.304414
  C      -0.774380      8.474576      1.831726
  C      -2.199280      8.295932      2.290106
  C      -3.072368      9.387918      2.374722
  C      -4.409978      9.208924      2.731373
  C      -4.900199      7.934251      3.005747
  C      -4.036620      6.832979      2.954025
  C      -4.599175      5.460954      3.205292
  O      -5.581217      5.060864      2.584311
  N      -3.973489      4.661034      4.144641
  C      -2.935301      5.037375      4.915668
  C      -2.696312      7.023988      2.597202
  C     -10.524918     -3.510801      6.853493
  C      -9.167986     -3.473099      6.140659
  C      -9.114525     -2.418737      5.065475
  C      -9.646316     -2.665770      3.793113
  C      -9.681664     -1.659833      2.826331
  C      -9.205586     -0.385011      3.123008
  C      -8.626367     -0.132085      4.370889
  C      -8.096977      1.240272      4.675239
  O      -8.710064      2.251036      4.292956
  N      -6.886657      1.259973      5.299667
  C      -6.500679      2.247083      6.068533
  C      -8.577827     -1.153392      5.324547
  H      -3.771899     -5.121287      7.233436
  H      -3.356318     -3.438402      7.610871
  H      -4.019357     -4.495434      8.880760
  H      -6.213826     -4.600119      7.672840
  H      -5.784222     -2.924953      8.033512
  H      -6.114732     -5.443820      5.325665
  H      -6.295249     -4.840636      2.925138
  H      -5.867009     -2.485975      2.194321
  H      -3.047234     -1.123760      5.431861
  H      -5.188669     -1.363562      6.280818
  H       0.400456      8.557917     -0.007568
  H      -0.998276      7.460147     -0.087639
  H      -1.245970      9.214409     -0.165972
  H      -0.144796      7.689835      2.279206
  H      -0.389536      9.438060      2.200326
  H      -2.698274     10.389642      2.153199
  H      -5.076203     10.070528      2.790024
  H      -5.948967      7.780379      3.260468
  H      -2.593654      6.075774      5.039849
  H      -2.025010      6.163636      2.530586
  H     -11.336201     -3.725419      6.143689
  H     -10.745427     -2.542243      7.324257
  H     -10.542375     -4.283797      7.635146
  H      -8.955748     -4.460116      5.700357
  H      -8.373524     -3.283093      6.876791
  H     -10.038509     -3.658446      3.559945
  H     -10.095580     -1.870923      1.838971
  H      -9.243459      0.418673      2.387362
  H      -7.231857      2.717901      6.756070
  H      -8.123050     -0.948401      6.296196
  N      -2.883006      2.377143      2.897771
  H      -2.895225      3.126314      2.202114
  H      -2.454168      1.536305      2.502451
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.776275306109
  N      -2.581050      0.949353      5.724049
  Mo     -3.648634      2.472554      4.656449
  N      -5.235147      2.714553      6.119559
  C      -5.004859      3.594779      7.268405
  C      -4.151324      2.931798      8.358577
  N      -2.784498      2.679274      7.941948
  C      -2.193619      1.374679      8.099596
  C      -1.608381      0.825584      6.777283
  C      -1.884600      3.807203      7.914780
  C      -1.333502      4.111255      6.502476
  N      -2.383917      4.000095      5.523907
  H      -0.685507      1.361368      6.510884
  H      -1.342505     -0.237484      6.916423
  H      -1.387744      1.377100      8.863565
  H      -2.972985      0.678059      8.440026
  H      -0.908708      5.130033      6.483976
  H      -0.522371      3.414863      6.245025
  H      -2.426957      4.696498      8.270387
  H      -1.028737      3.649337      8.600996
  H      -5.972580      3.889704      7.711529
  H      -4.515299      4.524375      6.941646
  H      -4.614634      1.973815      8.634134
  H      -4.181060      3.581243      9.258407
  C      -4.093990     -4.221509      7.839915
  C      -5.512153     -3.787727      7.447172
  C      -5.616269     -3.440581      5.983288
  C      -5.927686     -4.414195      5.025831
  C      -6.019693     -4.082047      3.672621
  C      -5.756822     -2.781754      3.250801
  C      -5.391510     -1.803590      4.185496
  C      -5.090778     -0.426863      3.677134
  O      -5.581022     -0.000759      2.636252
  N      -4.196721      0.352526      4.407927
  C      -3.242134     -0.076685      5.233964
  C      -5.362913     -2.136421      5.546270
  C      -0.658498      8.436320      0.308966
  C      -0.785739      8.490006      1.836929
  C      -2.209222      8.303310      2.298238
  C      -3.089081      9.390505      2.383313
  C      -4.425796      9.203726      2.742544
  C      -4.908244      7.925772      3.018687
  C      -4.037753      6.829302      2.966547
  C      -4.590322      5.453638      3.219269
  O      -5.575993      5.051321      2.604762
  N      -3.951091      4.652349      4.147168
  C      -2.916248      5.030430      4.921875
  C      -2.698281      7.027972      2.607284
  C     -10.517809     -3.495515      6.850755
  C      -9.163571     -3.466590      6.131096
  C      -9.111148     -2.414323      5.053093
  C      -9.653677     -2.661502      3.784613
  C      -9.694853     -1.655926      2.816503
  C      -9.215045     -0.380704      3.109159
  C      -8.624534     -0.128444      4.352472
  C      -8.094991      1.243856      4.654777
  O      -8.731428      2.252767      4.306619
  N      -6.860022      1.267947      5.235661
  C      -6.485414      2.251232      6.016066
  C      -8.567847     -1.149948      5.306590
  H      -3.778746     -5.103169      7.263426
  H      -3.370865     -3.416861      7.637859
  H      -4.036251     -4.472892      8.908678
  H      -6.224480     -4.591042      7.690882
  H      -5.804368     -2.912208      8.048809
  H      -6.134023     -5.437061      5.350209
  H      -6.304689     -4.843322      2.944659
  H      -5.855136     -2.494167      2.203884
  H      -3.027140     -1.135295      5.439428
  H      -5.184505     -1.357119      6.289404
  H       0.385597      8.576072     -0.005540
  H      -1.006988      7.468639     -0.079882
  H      -1.266223      9.221865     -0.162446
  H      -0.149952      7.710411      2.285558
  H      -0.405823      9.457038      2.202592
  H      -2.721222     10.394831      2.160177
  H      -5.097271     10.061879      2.802074
  H      -5.956176      7.765343      3.274682
  H      -2.577674      6.069563      5.050503
  H      -2.021723      6.171225      2.541093
  H     -11.333893     -3.707596      6.144941
  H     -10.730954     -2.524216      7.320334
  H     -10.535352     -4.267054      7.634683
  H      -8.958204     -4.456210      5.692221
  H      -8.364363     -3.278647      6.863288
  H     -10.050539     -3.653958      3.555606
  H     -10.116858     -1.867168      1.832059
  H      -9.260166      0.423249      2.373733
  H      -7.230797      2.732676      6.679522
  H      -8.103015     -0.945997      6.274161
  N      -2.928641      2.370179      2.860711
  H      -2.967088      3.121292      2.169210
  H      -2.557887      1.517470      2.435279
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.778473528557
  N      -2.549410      0.937424      5.718185
  Mo     -3.615022      2.460826      4.649394
  N      -5.212515      2.699267      6.091122
  C      -4.992501      3.573850      7.245698
  C      -4.148478      2.908642      8.341895
  N      -2.775698      2.663793      7.940439
  C      -2.181239      1.360573      8.098443
  C      -1.584442      0.816632      6.779377
  C      -1.882022      3.796769      7.918019
  C      -1.321501      4.102424      6.509277
  N      -2.364938      3.989347      5.522845
  H      -0.663230      1.358193      6.518787
  H      -1.312020     -0.244734      6.919412
  H      -1.381513      1.362374      8.869255
  H      -2.961165      0.660325      8.430739
  H      -0.897508      5.121664      6.495587
  H      -0.508214      3.406734      6.257024
  H      -2.432847      4.683574      8.267466
  H      -1.030136      3.646321      8.611229
  H      -5.964610      3.864398      7.682562
  H      -4.503127      4.506876      6.928174
  H      -4.611162      1.947542      8.607846
  H      -4.192650      3.554400      9.244149
  C      -4.102325     -4.201132      7.869094
  C      -5.516931     -3.764007      7.464877
  C      -5.612217     -3.430606      5.997045
  C      -5.933719     -4.410466      5.048897
  C      -6.019808     -4.090907      3.691598
  C      -5.741940     -2.797541      3.257081
  C      -5.367518     -1.813858      4.182670
  C      -5.051654     -0.444046      3.663464
  O      -5.526491     -0.028339      2.611674
  N      -4.163958      0.338040      4.400340
  C      -3.212900     -0.089852      5.230355
  C      -5.342697     -2.133802      5.547012
  C      -0.668832      8.457505      0.325576
  C      -0.798233      8.511350      1.853991
  C      -2.221154      8.313748      2.313525
  C      -3.109208      9.394710      2.398627
  C      -4.445642      9.197807      2.755652
  C      -4.919495      7.915705      3.029434
  C      -4.040870      6.825404      2.977283
  C      -4.582813      5.444791      3.226416
  O      -5.570807      5.041496      2.616043
  N      -3.931645      4.641091      4.143480
  C      -2.902569      5.021181      4.924919
  C      -2.701525      7.034111      2.620375
  C     -10.529435     -3.465876      6.857706
  C      -9.175664     -3.450526      6.135279
  C      -9.119286     -2.405229      5.050061
  C      -9.666035     -2.658011      3.784122
  C      -9.704957     -1.658248      2.809096
  C      -9.220019     -0.382351      3.093041
  C      -8.625309     -0.125218      4.333728
  C      -8.092098      1.246745      4.629379
  O      -8.746329      2.253677      4.311417
  N      -6.835780      1.272757      5.171095
  C      -6.467180      2.251740      5.960281
  C      -8.569037     -1.141570      5.294199
  H      -3.789446     -5.090019      7.302023
  H      -3.373820     -3.402025      7.663219
  H      -4.051752     -4.442821      8.940782
  H      -6.233816     -4.562576      7.711784
  H      -5.808386     -2.881661      8.057165
  H      -6.152398     -5.427745      5.383558
  H      -6.312969     -4.856136      2.970671
  H      -5.836413     -2.518488      2.207265
  H      -3.000658     -1.148817      5.437966
  H      -5.155936     -1.348547      6.282215
  H       0.374812      8.605226      0.012121
  H      -1.009397      7.486440     -0.062493
  H      -1.282467      9.238223     -0.146794
  H      -0.156940      7.736648      2.303615
  H      -0.426374      9.481897      2.219131
  H      -2.748266     10.402231      2.177159
  H      -5.123583     10.051175      2.815499
  H      -5.966844      7.746723      3.283188
  H      -2.569404      6.061321      5.060464
  H      -2.019246      6.181726      2.554277
  H     -11.347983     -3.677021      6.154088
  H     -10.734811     -2.489816      7.321371
  H     -10.550427     -4.232588      7.646700
  H      -8.978031     -4.444399      5.702125
  H      -8.373841     -3.262589      6.865101
  H     -10.067673     -3.650492      3.562284
  H     -10.129426     -1.873935      1.826445
  H      -9.265207      0.417368      2.352816
  H      -7.224022      2.744559      6.601211
  H      -8.099138     -0.934216      6.258774
  N      -2.969660      2.363061      2.824291
  H      -3.034617      3.116741      2.138109
  H      -2.662168      1.498746      2.373597
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.780614779423
  N      -2.515294      0.923751      5.720012
  Mo     -3.582006      2.448948      4.662267
  N      -5.178666      2.683782      6.091988
  C      -4.964447      3.555982      7.248983
  C      -4.120916      2.890728      8.343874
  N      -2.747230      2.652701      7.945717
  C      -2.149564      1.349735      8.101081
  C      -1.552340      0.805148      6.783144
  C      -1.860319      3.791619      7.920814
  C      -1.302486      4.102413      6.512671
  N      -2.345471      3.984939      5.526773
  H      -0.633423      1.349750      6.521739
  H      -1.275352     -0.255156      6.924263
  H      -1.350542      1.351192      8.872070
  H      -2.928186      0.648282      8.433010
  H      -0.881663      5.122913      6.501117
  H      -0.488032      3.409327      6.259080
  H      -2.416872      4.674886      8.269771
  H      -1.007164      3.648699      8.613352
  H      -5.937948      3.841108      7.685583
  H      -4.478901      4.492638      6.936152
  H      -4.580130      1.926496      8.605045
  H      -4.171494      3.533624      9.247790
  C      -4.137954     -4.164865      7.903943
  C      -5.548653     -3.740013      7.474131
  C      -5.623339     -3.418490      6.003148
  C      -5.935846     -4.404874      5.060853
  C      -6.002118     -4.095662      3.700627
  C      -5.713672     -2.806628      3.257937
  C      -5.348771     -1.816887      4.178256
  C      -5.018014     -0.451956      3.652975
  O      -5.472407     -0.043388      2.589177
  N      -4.135707      0.328833      4.398471
  C      -3.185277     -0.101947      5.231842
  C      -5.343043     -2.126301      5.544792
  C      -0.697250      8.447550      0.330547
  C      -0.826936      8.510626      1.859135
  C      -2.248960      8.307636      2.319869
  C      -3.143005      9.384455      2.400408
  C      -4.478723      9.181881      2.758986
  C      -4.945789      7.898123      3.039267
  C      -4.061085      6.812117      2.991633
  C      -4.593292      5.428752      3.248070
  O      -5.585825      5.019903      2.648072
  N      -3.923103      4.627220      4.154346
  C      -2.895810      5.015305      4.930835
  C      -2.722568      7.026436      2.632662
  C     -10.549661     -3.440950      6.826703
  C      -9.193505     -3.434390      6.118821
  C      -9.120817     -2.391289      5.036949
  C      -9.659010     -2.642565      3.770266
  C      -9.684334     -1.644158      2.798032
  C      -9.194638     -0.370629      3.086202
  C      -8.608907     -0.115308      4.327860
  C      -8.074119      1.254315      4.630396
  O      -8.735891      2.260144      4.338508
  N      -6.801556      1.278277      5.139599
  C      -6.437719      2.250583      5.939536
  C      -8.565029     -1.130564      5.284896
  H      -3.811031     -5.056300      7.348690
  H      -3.411853     -3.362308      7.702795
  H      -4.102669     -4.398258      8.977933
  H      -6.262764     -4.542198      7.716248
  H      -5.855041     -2.855182      8.054840
  H      -6.162051     -5.419020      5.401931
  H      -6.287407     -4.865781      2.983756
  H      -5.790068     -2.535536      2.205734
  H      -2.974937     -1.161421      5.437307
  H      -5.162254     -1.335767      6.274370
  H       0.345914      8.599023      0.016267
  H      -1.032641      7.471681     -0.051142
  H      -1.315472      9.222252     -0.146783
  H      -0.181164      7.741947      2.313589
  H      -0.460402      9.485964      2.217999
  H      -2.787487     10.393304      2.174187
  H      -5.161297     10.032167      2.815502
  H      -5.992267      7.724200      3.294440
  H      -2.570110      6.058216      5.065922
  H      -2.036076      6.176810      2.570359
  H     -11.361533     -3.647945      6.117652
  H     -10.750176     -2.463562      7.287291
  H     -10.583018     -4.206245      7.613170
  H      -9.000634     -4.429440      5.688164
  H      -8.398327     -3.249813      6.853547
  H     -10.064598     -3.632993      3.545496
  H     -10.101552     -1.858685      1.814399
  H      -9.230847      0.428112      2.348634
  H      -7.204050      2.754659      6.560780
  H      -8.100489     -0.925041      6.249375
  N      -3.018453      2.363474      2.803074
  H      -3.116558      3.120745      2.122102
  H      -2.780238      1.483820      2.313808
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.782287808523
  N      -2.483673      0.911496      5.745892
  Mo     -3.543264      2.440075      4.703711
  N      -5.139185      2.675756      6.114420
  C      -4.944213      3.545711      7.275475
  C      -4.102596      2.879819      8.369031
  N      -2.727523      2.653733      7.973942
  C      -2.124127      1.350210      8.128113
  C      -1.525413      0.797961      6.813733
  C      -1.855658      3.806767      7.946720
  C      -1.301551      4.130029      6.539428
  N      -2.340100      3.998495      5.550621
  H      -0.610070      1.347017      6.552215
  H      -1.241672     -0.259689      6.957584
  H      -1.327033      1.353555      8.899272
  H      -2.901071      0.649153      8.461283
  H      -0.891178      5.154287      6.529314
  H      -0.480865      3.444737      6.286637
  H      -2.425963      4.681066      8.295183
  H      -1.001366      3.678898      8.639465
  H      -5.922625      3.819910      7.706308
  H      -4.464517      4.488365      6.971283
  H      -4.555154      1.910331      8.620583
  H      -4.163743      3.516213      9.276296
  C      -4.121069     -4.156920      7.906269
  C      -5.533432     -3.728391      7.480902
  C      -5.613396     -3.407515      6.007996
  C      -5.944260     -4.391875      5.064145
  C      -6.019564     -4.083381      3.702863
  C      -5.720530     -2.798005      3.259015
  C      -5.334521     -1.811102      4.179066
  C      -4.989285     -0.449931      3.650049
  O      -5.429804     -0.043748      2.579521
  N      -4.111247      0.329224      4.405747
  C      -3.161443     -0.108595      5.247012
  C      -5.321989     -2.118640      5.548099
  C      -0.718605      8.376781      0.326502
  C      -0.857935      8.466351      1.852587
  C      -2.280790      8.266991      2.307701
  C      -3.177382      9.341103      2.367154
  C      -4.512912      9.139776      2.721317
  C      -4.977547      7.860174      3.018810
  C      -4.090253      6.777415      2.992483
  C      -4.616008      5.394988      3.266874
  O      -5.608506      4.970401      2.676887
  N      -3.926829      4.607329      4.172115
  C      -2.911031      5.019049      4.942210
  C      -2.752240      6.990544      2.637004
  C     -10.525317     -3.438789      6.802911
  C      -9.174548     -3.439004      6.056630
  C      -9.113510     -2.368236      4.986651
  C      -9.680091     -2.582191      3.714925
  C      -9.716987     -1.556707      2.757229
  C      -9.214274     -0.291852      3.066017
  C      -8.600222     -0.073632      4.311981
  C      -8.058800      1.290764      4.638145
  O      -8.745608      2.312189      4.411632
  N      -6.761864      1.297178      5.109559
  C      -6.401346      2.254852      5.931993
  C      -8.540858     -1.117704      5.253227
  H      -3.799106     -5.048863      7.348622
  H      -3.392306     -3.356869      7.704582
  H      -4.084207     -4.390152      8.980786
  H      -6.249340     -4.529851      7.723730
  H      -5.836562     -2.843274      8.064122
  H      -6.179753     -5.402940      5.405479
  H      -6.321776     -4.851307      2.985546
  H      -5.806734     -2.526888      2.205402
  H      -2.953853     -1.169062      5.449132
  H      -5.126076     -1.328042      6.277510
  H       0.325031      8.525385      0.017443
  H      -1.048849      7.394175     -0.039870
  H      -1.335039      9.141180     -0.167910
  H      -0.213823      7.707303      2.323932
  H      -0.496583      9.448324      2.196365
  H      -2.824090     10.346591      2.128040
  H      -5.197233      9.987868      2.761454
  H      -6.023688      7.686570      3.270927
  H      -2.603451      6.068284      5.068881
  H      -2.064606      6.142340      2.591258
  H     -11.357175     -3.616651      6.101143
  H     -10.711479     -2.463894      7.293380
  H     -10.548065     -4.225500      7.580788
  H      -8.996568     -4.431207      5.597254
  H      -8.360694     -3.283018      6.784914
  H     -10.098396     -3.564663      3.475361
  H     -10.157022     -1.742158      1.769900
  H      -9.264874      0.529278      2.340655
  H      -7.176758      2.768357      6.533460
  H      -8.051796     -0.942301      6.221847
  N      -3.056522      2.371897      2.830638
  H      -3.185716      3.135110      2.160848
  H      -2.868658      1.496874      2.330126
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.781990597351
  N      -2.445389      0.882056      5.776211
  Mo     -3.480667      2.418529      4.735870
  N      -5.093761      2.656480      6.112650
  C      -4.926313      3.526412      7.277725
  C      -4.098624      2.856153      8.384211
  N      -2.715216      2.634686      8.003472
  C      -2.115364      1.329224      8.168525
  C      -1.503377      0.767279      6.861643
  C      -1.851029      3.794596      7.986581
  C      -1.287928      4.131388      6.582033
  N      -2.316565      3.991113      5.579272
  H      -0.584296      1.318134      6.606497
  H      -1.219475     -0.289144      7.013513
  H      -1.325109      1.332184      8.950339
  H      -2.900677      0.632219      8.496634
  H      -0.883978      5.158349      6.581327
  H      -0.459980      3.449363      6.333976
  H      -2.434630      4.662068      8.333086
  H      -0.999467      3.673070      8.686969
  H      -5.915600      3.793342      7.694597
  H      -4.444139      4.472100      6.983926
  H      -4.555422      1.884706      8.622482
  H      -4.176310      3.488221      9.295736
  C      -4.169477     -4.170334      7.876277
  C      -5.574701     -3.725298      7.438093
  C      -5.634245     -3.402082      5.965261
  C      -5.974268     -4.382606      5.018479
  C      -6.019263     -4.076933      3.654890
  C      -5.682568     -2.798294      3.213074
  C      -5.295772     -1.814491      4.137815
  C      -4.916760     -0.458799      3.617060
  O      -5.322826     -0.053414      2.532913
  N      -4.058436      0.316737      4.395407
  C      -3.125372     -0.129386      5.257034
  C      -5.311711     -2.118861      5.507867
  C      -0.792715      8.412591      0.285781
  C      -0.908429      8.497199      1.815690
  C      -2.323484      8.270868      2.292278
  C      -3.239989      9.330433      2.366984
  C      -4.570340      9.104276      2.736594
  C      -5.009514      7.813665      3.035238
  C      -4.101525      6.745727      2.996945
  C      -4.598044      5.352177      3.273712
  O      -5.592695      4.917727      2.695292
  N      -3.898330      4.576370      4.177635
  C      -2.900617      5.004751      4.958299
  C      -2.768461      6.983613      2.624673
  C     -10.568354     -3.314333      6.836183
  C      -9.213544     -3.358709      6.113810
  C      -9.116802     -2.331068      5.019186
  C      -9.673907     -2.577272      3.755741
  C      -9.673364     -1.589899      2.773998
  C      -9.137764     -0.332278      3.049351
  C      -8.538241     -0.082592      4.289100
  C      -7.969919      1.273050      4.587492
  O      -8.624121      2.277932      4.345682
  N      -6.691651      1.290317      5.057462
  C      -6.353114      2.250090      5.883473
  C      -8.520119     -1.086774      5.255287
  H      -3.853297     -5.064419      7.317848
  H      -3.430566     -3.376520      7.684473
  H      -4.147157     -4.407347      8.950272
  H      -6.297611     -4.523893      7.669548
  H      -5.875305     -2.838110      8.020197
  H      -6.234364     -5.389672      5.358153
  H      -6.323697     -4.842323      2.933565
  H      -5.736639     -2.529759      2.156295
  H      -2.921797     -1.191987      5.458857
  H      -5.108770     -1.327674      6.236169
  H       0.245294      8.580725     -0.040582
  H      -1.111631      7.423044     -0.074337
  H      -1.432159      9.167519     -0.196160
  H      -0.243052      7.747250      2.274111
  H      -0.560455      9.486816      2.153093
  H      -2.907035     10.344433      2.125662
  H      -5.271134      9.941208      2.787624
  H      -6.050972      7.619016      3.299788
  H      -2.608448      6.058451      5.086666
  H      -2.067564      6.144962      2.565654
  H     -11.396392     -3.506159      6.133774
  H     -10.731874     -2.326701      7.286684
  H     -10.616194     -4.067689      7.633911
  H      -9.058438     -4.362415      5.690192
  H      -8.404763     -3.186596      6.842625
  H     -10.113843     -3.555060      3.541218
  H     -10.105096     -1.799410      1.792553
  H      -9.157502      0.458930      2.304402
  H      -7.150468      2.773543      6.444968
  H      -8.039910     -0.885751      6.216482
  N      -3.029914      2.361370      2.862966
  H      -3.171558      3.124316      2.208985
  H      -2.886261      1.508958      2.392491
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.785109918964
  N      -2.445733      0.873754      5.774840
  Mo     -3.482124      2.417826      4.749592
  N      -5.087558      2.658879      6.137621
  C      -4.906036      3.519783      7.307460
  C      -4.067971      2.842381      8.398958
  N      -2.690079      2.619724      8.001939
  C      -2.092689      1.315363      8.161796
  C      -1.496680      0.754144      6.850425
  C      -1.822351      3.775376      7.981884
  C      -1.271067      4.119675      6.575625
  N      -2.307137      3.989298      5.581470
  H      -0.577291      1.301503      6.587880
  H      -1.217272     -0.303663      6.999715
  H      -1.294639      1.316600      8.934623
  H      -2.876529      0.620952      8.498658
  H      -0.863516      5.145573      6.577790
  H      -0.447107      3.437117      6.316597
  H      -2.398899      4.641573      8.339795
  H      -0.966034      3.646202      8.673325
  H      -5.890094      3.784316      7.734029
  H      -4.426141      4.467326      7.015473
  H      -4.524226      1.870826      8.637115
  H      -4.131655      3.468134      9.314448
  C      -4.214922     -4.130110      7.931303
  C      -5.612963     -3.713918      7.453476
  C      -5.640534     -3.400583      5.980524
  C      -5.946702     -4.386701      5.037526
  C      -5.969148     -4.086366      3.675324
  C      -5.643130     -2.806953      3.232045
  C      -5.285600     -1.818598      4.154222
  C      -4.912218     -0.464052      3.631515
  O      -5.307332     -0.063353      2.541982
  N      -4.058085      0.314987      4.409108
  C      -3.128958     -0.133719      5.262400
  C      -5.323297     -2.118217      5.521531
  C      -0.823972      8.385151      0.252250
  C      -0.926455      8.485362      1.781723
  C      -2.336909      8.263683      2.273885
  C      -3.252160      9.324121      2.348191
  C      -4.578687      9.101775      2.732727
  C      -5.015206      7.814415      3.047112
  C      -4.108374      6.745816      3.009592
  C      -4.607054      5.356343      3.300577
  O      -5.611936      4.924223      2.738984
  N      -3.897616      4.578341      4.197476
  C      -2.891373      5.003317      4.972748
  C      -2.779331      6.979773      2.622166
  C     -10.557728     -3.364604      6.753740
  C      -9.196888     -3.365659      6.057396
  C      -9.103457     -2.315079      4.986486
  C      -9.634673     -2.546167      3.716204
  C      -9.643252     -1.536873      2.756393
  C      -9.141324     -0.272619      3.060406
  C      -8.562214     -0.038906      4.306732
  C      -8.017149      1.319529      4.635127
  O      -8.712614      2.332485      4.443862
  N      -6.719478      1.328761      5.083826
  C      -6.355587      2.273683      5.915030
  C      -8.536291     -1.064704      5.251062
  H      -3.868286     -5.021636      7.390075
  H      -3.487553     -3.325181      7.750943
  H      -4.214666     -4.359323      9.005796
  H      -6.326746     -4.521123      7.673571
  H      -5.943515     -2.829085      8.019018
  H      -6.201195     -5.393595      5.378663
  H      -6.248045     -4.855817      2.956970
  H      -5.680161     -2.542560      2.176735
  H      -2.926303     -1.197226      5.461603
  H      -5.146518     -1.324164      6.246218
  H       0.211054      8.550112     -0.084894
  H      -1.145838      7.392347     -0.095499
  H      -1.467163      9.134836     -0.232871
  H      -0.256882      7.740748      2.242961
  H      -0.575279      9.477977      2.106263
  H      -2.921167     10.335603      2.094713
  H      -5.278575      9.939290      2.782702
  H      -6.054242      7.623032      3.322786
  H      -2.595742      6.055064      5.104013
  H      -2.079132      6.140771      2.562536
  H     -11.365554     -3.559520      6.038896
  H     -10.748080     -2.390638      7.214602
  H     -10.604768     -4.132553      7.534541
  H      -9.014971     -4.356493      5.621946
  H      -8.407066     -3.193225      6.798102
  H     -10.049393     -3.528610      3.478740
  H     -10.055079     -1.734988      1.769539
  H      -9.166171      0.533866      2.331733
  H      -7.132159      2.798368      6.498438
  H      -8.075771     -0.875771      6.217533
  N      -3.053609      2.362067      2.866269
  H      -3.203330      3.130592      2.218525
  H      -2.984980      1.475272      2.348608
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.785357419552
  N      -2.414261      0.863485      5.765391
  Mo     -3.463287      2.405560      4.757171
  N      -5.061699      2.640926      6.147189
  C      -4.880457      3.497554      7.319807
  C      -4.025667      2.824517      8.395713
  N      -2.652694      2.613298      7.983152
  C      -2.042121      1.315174      8.142847
  C      -1.456186      0.751503      6.830770
  C      -1.795928      3.777356      7.958105
  C      -1.260184      4.131801      6.550937
  N      -2.300535      3.994439      5.566942
  H      -0.543863      1.302792      6.558673
  H      -1.170084     -0.304557      6.981647
  H      -1.237796      1.326802      8.905247
  H      -2.815080      0.617415      8.491370
  H      -0.862113      5.160904      6.554360
  H      -0.433602      3.457965      6.282747
  H      -2.376259      4.636868      8.324626
  H      -0.933810      3.653992      8.640470
  H      -5.861223      3.748690      7.754868
  H      -4.414727      4.451862      7.029996
  H      -4.469956      1.848472      8.634320
  H      -4.083086      3.445398      9.312982
  C      -4.207903     -4.097702      7.992453
  C      -5.604609     -3.685872      7.504766
  C      -5.627075     -3.392866      6.025423
  C      -5.946685     -4.388095      5.090585
  C      -5.972611     -4.103697      3.723249
  C      -5.636354     -2.831822      3.266004
  C      -5.262612     -1.835456      4.179586
  C      -4.883151     -0.488401      3.640842
  O      -5.282561     -0.094688      2.549554
  N      -4.031740      0.298657      4.414209
  C      -3.096959     -0.145958      5.258492
  C      -5.296540     -2.118625      5.552278
  C      -0.828823      8.361853      0.306084
  C      -0.962328      8.473278      1.831427
  C      -2.378166      8.246369      2.297409
  C      -3.300015      9.300708      2.349242
  C      -4.629019      9.073218      2.714153
  C      -5.061656      7.786779      3.031761
  C      -4.148773      6.724221      3.014175
  C      -4.640819      5.334847      3.314234
  O      -5.645448      4.891299      2.760221
  N      -3.909977      4.562029      4.200562
  C      -2.900980      5.000351      4.965306
  C      -2.817447      6.963307      2.646261
  C     -10.574708     -3.344945      6.728297
  C      -9.218641     -3.369040      5.990929
  C      -9.127411     -2.293657      4.928558
  C      -9.677541     -2.493107      3.649358
  C      -9.672800     -1.467758      2.695528
  C      -9.142378     -0.217063      3.014219
  C      -8.553696     -0.010486      4.270815
  C      -7.992705      1.340729      4.615012
  O      -8.637769      2.358333      4.394542
  N      -6.701681      1.330859      5.075028
  C      -6.331973      2.269431      5.914132
  C      -8.538236     -1.054198      5.209353
  H      -3.861262     -4.998262      7.464239
  H      -3.476342     -3.296328      7.802988
  H      -4.211821     -4.310864      9.071735
  H      -6.325166     -4.487810      7.733482
  H      -5.934907     -2.791967      8.058400
  H      -6.212697     -5.388518      5.442390
  H      -6.265280     -4.879594      3.011568
  H      -5.679152     -2.579501      2.205810
  H      -2.888115     -1.207657      5.455932
  H      -5.109847     -1.317083      6.270274
  H       0.210120      8.530210     -0.010843
  H      -1.137448      7.365180     -0.041991
  H      -1.466086      9.103617     -0.196428
  H      -0.297381      7.737270      2.310481
  H      -0.624144      9.470058      2.156218
  H      -2.971578     10.311505      2.095578
  H      -5.333327      9.906113      2.747767
  H      -6.102117      7.591581      3.293992
  H      -2.616760      6.055772      5.094298
  H      -2.110750      6.129283      2.606896
  H     -11.406607     -3.501140      6.019709
  H     -10.742207     -2.369979      7.223772
  H     -10.618210     -4.135106      7.500699
  H      -9.060092     -4.360759      5.525672
  H      -8.405050     -3.235075      6.726438
  H     -10.111482     -3.466179      3.399901
  H     -10.097501     -1.642918      1.701587
  H      -9.159230      0.602443      2.290216
  H      -7.107141      2.802938      6.495810
  H      -8.062337     -0.890559      6.184465
  N      -3.081907      2.354629      2.855128
  H      -3.255668      3.131217      2.212715
  H      -3.084428      1.458119      2.313208
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.787016079812
  N      -2.373078      0.849390      5.766155
  Mo     -3.430565      2.393961      4.778595
  N      -5.018768      2.617689      6.168567
  C      -4.840709      3.465981      7.347977
  C      -3.969073      2.794856      8.408246
  N      -2.600989      2.599363      7.976736
  C      -1.977411      1.306646      8.136691
  C      -1.404456      0.740948      6.821535
  C      -1.757292      3.774000      7.949822
  C      -1.241023      4.144674      6.540529
  N      -2.287416      3.999792      5.565407
  H      -0.498777      1.296731      6.537746
  H      -1.111823     -0.313638      6.972716
  H      -1.164904      1.328231      8.888671
  H      -2.740403      0.605315      8.497745
  H      -0.854322      5.177556      6.549075
  H      -0.410987      3.480872      6.259759
  H      -2.343019      4.624590      8.328626
  H      -0.886463      3.656210      8.620892
  H      -5.820278      3.698708      7.793445
  H      -4.390520      4.429570      7.064552
  H      -4.401623      1.812836      8.643052
  H      -4.021870      3.408775      9.330312
  C      -4.252428     -4.044620      8.050375
  C      -5.643255     -3.644451      7.536275
  C      -5.643766     -3.372337      6.052973
  C      -5.961504     -4.377699      5.128336
  C      -5.961837     -4.113245      3.756641
  C      -5.604215     -2.851182      3.285775
  C      -5.237632     -1.844440      4.190568
  C      -4.841901     -0.505702      3.642974
  O      -5.229076     -0.120059      2.543677
  N      -3.998290      0.285726      4.419080
  C      -3.059713     -0.158984      5.259440
  C      -5.293693     -2.108072      5.566352
  C      -0.878780      8.328507      0.307842
  C      -1.014582      8.455420      1.832322
  C      -2.429143      8.225097      2.298453
  C      -3.356571      9.274615      2.340730
  C      -4.684141      9.043334      2.707123
  C      -5.109772      7.757651      3.036096
  C      -4.191170      6.700224      3.027256
  C      -4.672029      5.310901      3.342237
  O      -5.680717      4.857704      2.803067
  N      -3.917316      4.545248      4.213971
  C      -2.909202      4.998165      4.970275
  C      -2.861271      6.943094      2.657766
  C     -10.605061     -3.316039      6.634261
  C      -9.245179     -3.354965      5.921838
  C      -9.125269     -2.273072      4.878427
  C      -9.675031     -2.447870      3.596238
  C      -9.656804     -1.410446      2.660933
  C      -9.113035     -0.171655      3.001148
  C      -8.523075      0.009356      4.261200
  C      -7.962888      1.352918      4.633380
  O      -8.658546      2.378194      4.500166
  N      -6.650534      1.336654      5.054422
  C      -6.284632      2.255007      5.918424
  C      -8.519670     -1.047091      5.181286
  H      -3.895915     -4.951645      7.539809
  H      -3.521041     -3.242915      7.859995
  H      -4.272040     -4.243034      9.132308
  H      -6.363421     -4.446745      7.765333
  H      -5.984463     -2.743799      8.072135
  H      -6.242746     -5.370807      5.490769
  H      -6.249549     -4.897389      3.052168
  H      -5.620956     -2.615154      2.221612
  H      -2.845263     -1.219690      5.453506
  H      -5.107234     -1.297269      6.274434
  H       0.159313      8.498992     -0.009272
  H      -1.181466      7.326485     -0.030007
  H      -1.519513      9.061560     -0.202382
  H      -0.346285      7.728105      2.318868
  H      -0.683188      9.457787      2.146703
  H      -3.033644     10.284752      2.078873
  H      -5.392743      9.872450      2.733487
  H      -6.148531      7.558656      3.300513
  H      -2.639180      6.057999      5.099008
  H      -2.150838      6.112253      2.626659
  H     -11.426361     -3.455552      5.914017
  H     -10.760107     -2.344099      7.134706
  H     -10.672751     -4.108620      7.393897
  H      -9.100402     -4.342372      5.447337
  H      -8.441025     -3.238636      6.667475
  H     -10.123453     -3.409570      3.330583
  H     -10.082981     -1.565203      1.664398
  H      -9.121844      0.657686      2.291865
  H      -7.061339      2.778030      6.502053
  H      -8.048388     -0.900839      6.160065
  N      -3.095139      2.347530      2.863370
  H      -3.287387      3.129088      2.230381
  H      -3.144959      1.468706      2.342638
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.787759022926
  N      -2.377896      0.824852      5.803807
  Mo     -3.406043      2.385461      4.808289
  N      -5.011724      2.627633      6.182619
  C      -4.838245      3.472496      7.366036
  C      -3.977803      2.789363      8.434646
  N      -2.604718      2.582234      8.005299
  C      -1.993770      1.284374      8.181522
  C      -1.416483      0.707543      6.869481
  C      -1.750646      3.750371      7.989844
  C      -1.220364      4.124092      6.581098
  N      -2.262664      3.989136      5.593392
  H      -0.500159      1.253494      6.589801
  H      -1.136430     -0.348749      7.026567
  H      -1.183630      1.303809      8.942408
  H      -2.768726      0.591655      8.542643
  H      -0.826623      5.155143      6.595924
  H      -0.388969      3.455116      6.304621
  H      -2.334695      4.603808      8.369019
  H      -0.883669      3.621213      8.669242
  H      -5.824376      3.708963      7.804608
  H      -4.378523      4.434676      7.086466
  H      -4.422468      1.810829      8.664693
  H      -4.029266      3.400377      9.361293
  C      -4.313297     -4.059663      8.038850
  C      -5.697773     -3.674924      7.497217
  C      -5.669702     -3.389592      6.017819
  C      -5.958675     -4.388207      5.082081
  C      -5.924487     -4.115317      3.713688
  C      -5.563138     -2.850138      3.258370
  C      -5.229739     -1.848718      4.175414
  C      -4.827487     -0.507147      3.645591
  O      -5.182129     -0.120595      2.534725
  N      -3.992783      0.279495      4.435161
  C      -3.069584     -0.175587      5.287328
  C      -5.316653     -2.121512      5.546764
  C      -0.971021      8.363673      0.196551
  C      -1.044206      8.484566      1.726410
  C      -2.440074      8.240121      2.250767
  C      -3.375272      9.282704      2.331273
  C      -4.690159      9.038340      2.743105
  C      -5.094593      7.746038      3.079193
  C      -4.166684      6.695672      3.037336
  C      -4.633449      5.301132      3.354269
  O      -5.657017      4.854403      2.838298
  N      -3.880515      4.537938      4.226687
  C      -2.876756      4.988764      4.990490
  C      -2.849523      6.951928      2.622655
  C     -10.594946     -3.295302      6.635518
  C      -9.226941     -3.312038      5.942788
  C      -9.106473     -2.241436      4.890676
  C      -9.634478     -2.436318      3.609767
  C      -9.615689     -1.408034      2.666907
  C      -9.084362     -0.161907      2.996654
  C      -8.511754      0.036147      4.255912
  C      -7.950973      1.379362      4.620977
  O      -8.647184      2.398002      4.486813
  N      -6.648097      1.366632      5.052496
  C      -6.281336      2.282967      5.914448
  C      -8.517033     -1.007619      5.184782
  H      -3.932602     -4.955616      7.529154
  H      -3.591936     -3.247202      7.871676
  H      -4.352651     -4.268838      9.116911
  H      -6.407346     -4.488832      7.703498
  H      -6.064057     -2.784753      8.031611
  H      -6.240439     -5.383936      5.432576
  H      -6.185000     -4.895506      3.000248
  H      -5.547197     -2.608306      2.196801
  H      -2.865661     -1.240084      5.487291
  H      -5.147911     -1.315113      6.261530
  H       0.053536      8.544706     -0.164494
  H      -1.278871      7.359526     -0.128814
  H      -1.639303      9.092597     -0.285902
  H      -0.349768      7.761393      2.184532
  H      -0.709158      9.489533      2.027693
  H      -3.069570     10.297650      2.060232
  H      -5.406234      9.861930      2.796837
  H      -6.124176      7.535979      3.376324
  H      -2.605823      6.047118      5.123325
  H      -2.135065      6.126088      2.557953
  H     -11.404375     -3.460521      5.911910
  H     -10.769134     -2.325246      7.114025
  H     -10.660111     -4.077807      7.404448
  H      -9.063764     -4.298302      5.487368
  H      -8.436388     -3.171931      6.691817
  H     -10.069435     -3.404808      3.350920
  H     -10.025722     -1.577389      1.671574
  H      -9.087522      0.658318      2.279546
  H      -7.060942      2.809018      6.495779
  H      -8.062555     -0.846567      6.162275
  N      -3.030648      2.317731      2.916461
  H      -3.194969      3.100429      2.293858
  H      -3.155660      1.442706      2.405422
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.788776835469
  N      -2.333055      0.806057      5.790815
  Mo     -3.381685      2.366913      4.818776
  N      -4.974363      2.599724      6.204750
  C      -4.790856      3.435536      7.393003
  C      -3.905035      2.754728      8.437294
  N      -2.541014      2.562234      7.978021
  C      -1.912084      1.272591      8.154786
  C      -1.352871      0.694959      6.837415
  C      -1.697503      3.738915      7.960194
  C      -1.191062      4.126963      6.549188
  N      -2.243899      3.987125      5.576711
  H      -0.445151      1.245066      6.541906
  H      -1.065854     -0.360113      6.992467
  H      -1.090828      1.307690      8.900285
  H      -2.671671      0.574115      8.533633
  H      -0.808361      5.161806      6.567176
  H      -0.357494      3.469440      6.256381
  H      -2.281993      4.584367      8.354819
  H      -0.820790      3.611432      8.624994
  H      -5.770621      3.655038      7.849471
  H      -4.349179      4.406250      7.114907
  H      -4.335537      1.770502      8.668699
  H      -3.941683      3.358897      9.368020
  C      -4.357263     -3.992463      8.133535
  C      -5.732115     -3.620724      7.559427
  C      -5.678196     -3.370592      6.074239
  C      -5.970926     -4.385840      5.154739
  C      -5.916474     -4.142996      3.780843
  C      -5.535080     -2.890766      3.304135
  C      -5.200602     -1.873055      4.206274
  C      -4.788250     -0.542192      3.658673
  O      -5.142582     -0.163991      2.544552
  N      -3.959201      0.252512      4.445167
  C      -3.026102     -0.197755      5.284440
  C      -5.301586     -2.116774      5.582044
  C      -1.019752      8.345645      0.223676
  C      -1.107143      8.483084      1.751060
  C      -2.503028      8.228264      2.266223
  C      -3.449340      9.261302      2.330873
  C      -4.762988      9.006977      2.737288
  C      -5.155080      7.714053      3.083894
  C      -4.216416      6.673146      3.056135
  C      -4.670457      5.277801      3.387412
  O      -5.696827      4.819559      2.887303
  N      -3.889454      4.518695      4.240466
  C      -2.878156      4.980430      4.989168
  C      -2.900617      6.939375      2.646876
  C     -10.639989     -3.273711      6.532494
  C      -9.267210     -3.299888      5.851018
  C      -9.123083     -2.211831      4.819208
  C      -9.638995     -2.378825      3.528643
  C      -9.596324     -1.335233      2.603226
  C      -9.052825     -0.101211      2.959627
  C      -8.494769      0.070393      4.229655
  C      -7.929772      1.404488      4.625927
  O      -8.615232      2.429282      4.506780
  N      -6.623258      1.372981      5.054660
  C      -6.246443      2.270841      5.933300
  C      -8.523682     -0.989103      5.141462
  H      -3.968041     -4.901596      7.652760
  H      -3.631592     -3.183745      7.958129
  H      -4.415096     -4.174486      9.216085
  H      -6.448524     -4.428698      7.772960
  H      -6.106443     -2.717243      8.066537
  H      -6.272527     -5.370671      5.521825
  H      -6.179881     -4.936332      3.079652
  H      -5.503013     -2.672517      2.237260
  H      -2.813519     -1.259930      5.482403
  H      -5.129053     -1.297344      6.282620
  H       0.005014      8.534054     -0.130248
  H      -1.313585      7.334436     -0.094387
  H      -1.692021      9.061756     -0.272196
  H      -0.407942      7.773301      2.222635
  H      -0.786189      9.495260      2.044712
  H      -3.152943     10.276669      2.052841
  H      -5.487353      9.823223      2.779249
  H      -6.183362      7.496079      3.377618
  H      -2.619306      6.041907      5.123160
  H      -2.176383      6.120950      2.595721
  H     -11.444298     -3.413748      5.798295
  H     -10.806396     -2.308127      7.029265
  H     -10.722422     -4.069609      7.286186
  H      -9.112697     -4.281559      5.377580
  H      -8.481368     -3.186369      6.610124
  H     -10.082452     -3.337879      3.248336
  H      -9.996405     -1.483375      1.600127
  H      -9.037490      0.730260      2.255490
  H      -7.018732      2.792533      6.527403
  H      -8.080829     -0.849447      6.128348
  N      -3.040517      2.300401      2.909640
  H      -3.200660      3.100633      2.301796
  H      -3.224499      1.434779      2.395404
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.789483805834
  N      -2.305843      0.777368      5.779393
  Mo     -3.362958      2.346497      4.827161
  N      -4.948474      2.581237      6.219421
  C      -4.755052      3.410456      7.411078
  C      -3.847380      2.729061      8.433699
  N      -2.492260      2.540315      7.942961
  C      -1.853021      1.255431      8.130702
  C      -1.309249      0.669279      6.810468
  C      -1.649130      3.719066      7.927843
  C      -1.156793      4.115882      6.515418
  N      -2.219797      3.978595      5.555351
  H      -0.405151      1.216789      6.500724
  H      -1.021993     -0.385632      6.966875
  H      -1.023414      1.305774      8.865399
  H      -2.603198      0.557049      8.527400
  H      -0.778153      5.152326      6.535841
  H      -0.323390      3.464289      6.209880
  H      -2.229306      4.561723      8.335046
  H      -0.766793      3.584703      8.583301
  H      -5.729734      3.616012      7.883995
  H      -4.328224      4.387842      7.132643
  H      -4.269513      1.742184      8.668338
  H      -3.864690      3.327267      9.368474
  C      -4.422898     -3.898514      8.228505
  C      -5.788772     -3.569430      7.609998
  C      -5.703348     -3.354639      6.120104
  C      -5.976980     -4.388116      5.216655
  C      -5.896057     -4.174633      3.838146
  C      -5.510673     -2.932356      3.341653
  C      -5.193162     -1.897256      4.229964
  C      -4.771524     -0.576123      3.668725
  O      -5.113179     -0.206120      2.546995
  N      -3.945449      0.222731      4.454991
  C      -3.004392     -0.227679      5.282786
  C      -5.315674     -2.112787      5.608608
  C      -1.078662      8.348448      0.236449
  C      -1.164494      8.487401      1.763110
  C      -2.555416      8.223364      2.282862
  C      -3.508428      9.248855      2.350588
  C      -4.817387      8.985610      2.762784
  C      -5.197690      7.691179      3.112704
  C      -4.252063      6.657445      3.081158
  C      -4.695805      5.260797      3.419952
  O      -5.732320      4.800390      2.944425
  N      -3.889474      4.502142      4.250323
  C      -2.868473      4.969369      4.983163
  C      -2.941707      6.932875      2.665455
  C     -10.646914     -3.248399      6.464618
  C      -9.274282     -3.289215      5.773718
  C      -9.117074     -2.189749      4.752747
  C      -9.634759     -2.334239      3.455748
  C      -9.575216     -1.280791      2.540437
  C      -9.017766     -0.057338      2.912907
  C      -8.462546      0.094110      4.190467
  C      -7.896011      1.422725      4.608599
  O      -8.582052      2.450253      4.505338
  N      -6.594106      1.380113      5.049062
  C      -6.221006      2.261955      5.944588
  C      -8.504140     -0.977209      5.092182
  H      -4.003020     -4.812592      7.784141
  H      -3.708005     -3.080973      8.049053
  H      -4.504253     -4.051974      9.314538
  H      -6.497266     -4.383478      7.826689
  H      -6.192294     -2.660751      8.084411
  H      -6.285685     -5.364080      5.599032
  H      -6.142768     -4.982875      3.149447
  H      -5.458435     -2.737008      2.270240
  H      -2.790647     -1.289139      5.483238
  H      -5.151378     -1.280603      6.295433
  H      -0.056973      8.543341     -0.120167
  H      -1.365525      7.335425     -0.081007
  H      -1.756384      9.058407     -0.258825
  H      -0.459018      7.784939      2.233808
  H      -0.850685      9.501885      2.055436
  H      -3.220914     10.265382      2.070772
  H      -5.546885      9.796326      2.807238
  H      -6.222231      7.466141      3.411601
  H      -2.617678      6.032460      5.119947
  H      -2.211076      6.121055      2.612579
  H     -11.460030     -3.366327      5.729957
  H     -10.798482     -2.285254      6.977292
  H     -10.738014     -4.052374      7.210957
  H      -9.135275     -4.268186      5.284501
  H      -8.480001     -3.199930      6.533457
  H     -10.090781     -3.284188      3.162558
  H      -9.976724     -1.411712      1.531884
  H      -8.992418      0.782305      2.215958
  H      -6.992132      2.775681      6.550646
  H      -8.062344     -0.855437      6.086657
  N      -3.040040      2.266346      2.908054
  H      -3.192764      3.080922      2.307066
  H      -3.288796      1.413270      2.396964
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.789920983205
  N      -2.264574      0.747466      5.779027
  Mo     -3.327993      2.322612      4.841267
  N      -4.914112      2.562772      6.233007
  C      -4.712443      3.385747      7.427603
  C      -3.791052      2.701768      8.435624
  N      -2.442179      2.517499      7.920350
  C      -1.792711      1.237771      8.121414
  C      -1.257072      0.643650      6.800733
  C      -1.601630      3.700289      7.912209
  C      -1.116461      4.105239      6.500030
  N      -2.185105      3.967336      5.545831
  H      -0.355256      1.189681      6.481334
  H      -0.969014     -0.410475      6.959380
  H      -0.958823      1.304119      8.849772
  H      -2.535214      0.538684      8.531520
  H      -0.743006      5.143539      6.523655
  H      -0.280547      3.460187      6.186799
  H      -2.182598      4.539047      8.327088
  H      -0.716959      3.562731      8.564370
  H      -5.683828      3.582222      7.912030
  H      -4.294617      4.367565      7.149219
  H      -4.207780      1.712646      8.670723
  H      -3.793876      3.294181      9.374552
  C      -4.479112     -3.836692      8.301333
  C      -5.833888     -3.520886      7.651046
  C      -5.722720     -3.337578      6.157796
  C      -6.005736     -4.383355      5.265990
  C      -5.905595     -4.196822      3.883490
  C      -5.495381     -2.968109      3.371714
  C      -5.171205     -1.920746      4.249552
  C      -4.731672     -0.610950      3.677412
  O      -5.065174     -0.243292      2.552314
  N      -3.911868      0.190125      4.467670
  C      -2.965527     -0.259418      5.288841
  C      -5.306989     -2.110347      5.631198
  C      -1.161654      8.362471      0.222502
  C      -1.233667      8.508434      1.748734
  C      -2.614533      8.225180      2.284962
  C      -3.582062      9.236544      2.359430
  C      -4.882485      8.954998      2.786334
  C      -5.239419      7.656040      3.143877
  C      -4.278897      6.636040      3.105908
  C      -4.703374      5.234690      3.452243
  O      -5.746572      4.766567      3.000297
  N      -3.873633      4.480499      4.263117
  C      -2.848130      4.954965      4.984795
  C      -2.977450      6.930062      2.675791
  C     -10.693593     -3.220494      6.372834
  C      -9.308393     -3.264862      5.716062
  C      -9.120376     -2.161812      4.703625
  C      -9.610105     -2.297499      3.397012
  C      -9.528175     -1.237663      2.489032
  C      -8.972474     -0.018121      2.877627
  C      -8.440450      0.122670      4.164946
  C      -7.873853      1.446100      4.603056
  O      -8.553976      2.475343      4.504594
  N      -6.567011      1.393248      5.043428
  C      -6.189851      2.258241      5.953052
  C      -8.507533     -0.953828      5.059845
  H      -4.050838     -4.762104      7.887306
  H      -3.758572     -3.024045      8.116023
  H      -4.580346     -3.962851      9.389579
  H      -6.550238     -4.328830      7.871349
  H      -6.245242     -2.601318      8.099692
  H      -6.338345     -5.347459      5.660090
  H      -6.159097     -5.015410      3.203435
  H      -5.429251     -2.794112      2.296086
  H      -2.750827     -1.319769      5.493785
  H      -5.132094     -1.268555      6.307474
  H      -0.147084      8.571813     -0.146161
  H      -1.435476      7.343216     -0.087091
  H      -1.855970      9.058742     -0.269950
  H      -0.511550      7.820235      2.216261
  H      -0.932743      9.529366      2.032679
  H      -3.312874     10.256371      2.073010
  H      -5.623485      9.754905      2.835661
  H      -6.257524      7.416245      3.453222
  H      -2.607718      6.019853      5.125420
  H      -2.234859      6.129510      2.616811
  H     -11.486207     -3.331417      5.621213
  H     -10.852362     -2.258192      6.884053
  H     -10.808284     -4.027580      7.112476
  H      -9.163617     -4.243359      5.227989
  H      -8.534070     -3.183608      6.491224
  H     -10.065301     -3.243808      3.090962
  H      -9.909824     -1.361068      1.473236
  H      -8.928691      0.825400      2.185097
  H      -6.956282      2.766198      6.570286
  H      -8.087879     -0.840444      6.063063
  N      -3.010286      2.232891      2.922452
  H      -3.138108      3.060924      2.334923
  H      -3.317906      1.397923      2.414827
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.790228388452
  N      -2.237974      0.725723      5.782321
  Mo     -3.307365      2.303319      4.854479
  N      -4.893764      2.548108      6.243269
  C      -4.685805      3.365599      7.440228
  C      -3.757110      2.678821      8.439335
  N      -2.413157      2.498660      7.908041
  C      -1.756381      1.222949      8.118709
  C      -1.225112      0.624082      6.798928
  C      -1.575256      3.685111      7.906225
  C      -1.091972      4.093766      6.495136
  N      -2.162912      3.953653      5.543343
  H      -0.325138      1.169598      6.473397
  H      -0.936444     -0.429594      6.959040
  H      -0.920890      1.300848      8.842946
  H      -2.493285      0.522846      8.536694
  H      -0.721857      5.133047      6.520560
  H      -0.254678      3.451980      6.178988
  H      -2.158716      4.521149      8.322758
  H      -0.690925      3.547532      8.558613
  H      -5.654282      3.557248      7.932571
  H      -4.271999      4.349660      7.162928
  H      -4.171430      1.688288      8.673401
  H      -3.750682      3.267190      9.380798
  C      -4.536508     -3.784232      8.348086
  C      -5.877461     -3.511984      7.653772
  C      -5.727792     -3.344609      6.163849
  C      -5.976775     -4.399998      5.280189
  C      -5.844701     -4.225637      3.900057
  C      -5.437807     -2.998663      3.383576
  C      -5.145566     -1.942473      4.255092
  C      -4.704225     -0.635102      3.684105
  O      -5.024753     -0.270728      2.554242
  N      -3.891555      0.165606      4.479709
  C      -2.940662     -0.282361      5.296821
  C      -5.311145     -2.120440      5.633234
  C      -1.220437      8.357605      0.213417
  C      -1.284665      8.516795      1.739015
  C      -2.659083      8.220871      2.285340
  C      -3.637712      9.221963      2.358860
  C      -4.932595      8.928186      2.795001
  C      -5.272748      7.627047      3.162214
  C      -4.301033      6.617158      3.125140
  C      -4.710861      5.213407      3.480226
  O      -5.756394      4.737857      3.041851
  N      -3.864941      4.463002      4.276420
  C      -2.836889      4.940634      4.991220
  C      -3.005052      6.923420      2.686231
  C     -10.707527     -3.164830      6.346449
  C      -9.327008     -3.226205      5.678662
  C      -9.131011     -2.122710      4.670692
  C      -9.620091     -2.251006      3.363391
  C      -9.524556     -1.192299      2.459662
  C      -8.958103      0.019704      2.853741
  C      -8.428685      0.153163      4.142242
  C      -7.853387      1.468196      4.590498
  O      -8.528581      2.499632      4.502467
  N      -6.548786      1.406574      5.032194
  C      -6.171333      2.256114      5.956060
  C      -8.507277     -0.922661      5.032367
  H      -4.073997     -4.704514      7.963389
  H      -3.831802     -2.958027      8.170082
  H      -4.666062     -3.895736      9.433643
  H      -6.577954     -4.333429      7.864585
  H      -6.324438     -2.597921      8.076046
  H      -6.308450     -5.362182      5.677830
  H      -6.069544     -5.052128      3.225870
  H      -5.347598     -2.833904      2.310088
  H      -2.725342     -1.341569      5.504802
  H      -5.159574     -1.272263      6.301561
  H      -0.210599      8.576654     -0.163151
  H      -1.483361      7.331676     -0.085522
  H      -1.927073      9.040865     -0.281419
  H      -0.550677      7.841439      2.208630
  H      -0.994437      9.544272      2.012220
  H      -3.381792     10.243314      2.064293
  H      -5.682423      9.720080      2.843418
  H      -6.286557      7.377009      3.477989
  H      -2.602825      6.006517      5.135581
  H      -2.253647      6.130649      2.627090
  H     -11.510140     -3.258694      5.598515
  H     -10.847384     -2.205246      6.866812
  H     -10.827781     -3.973658      7.081536
  H      -9.200234     -4.202558      5.183287
  H      -8.543069     -3.159467      6.449753
  H     -10.082966     -3.191370      3.053126
  H      -9.903696     -1.310377      1.443129
  H      -8.903636      0.861987      2.164577
  H      -6.936821      2.759796      6.575084
  H      -8.088192     -0.815785      6.036194
  N      -2.996174      2.210911      2.933484
  H      -3.097344      3.047092      2.357875
  H      -3.341904      1.391672      2.426286
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.790439644817
  N      -2.203425      0.708208      5.810898
  Mo     -3.275547      2.282658      4.881196
  N      -4.869649      2.545550      6.258068
  C      -4.662747      3.364051      7.454191
  C      -3.728810      2.680186      8.451134
  N      -2.386936      2.500259      7.908189
  C      -1.722161      1.230735      8.140811
  C      -1.188817      0.616911      6.828387
  C      -1.552689      3.691502      7.908179
  C      -1.061591      4.092378      6.496853
  N      -2.129769      3.942886      5.542573
  H      -0.289867      1.160054      6.496192
  H      -0.898029     -0.434097      6.998627
  H      -0.888017      1.326047      8.864247
  H      -2.455049      0.532784      8.568813
  H      -0.694349      5.132683      6.516811
  H      -0.220848      3.450212      6.188223
  H      -2.143293      4.527795      8.315140
  H      -0.673112      3.560088      8.569235
  H      -5.631196      3.552933      7.949345
  H      -4.252331      4.348983      7.174865
  H      -4.140990      1.689687      8.687946
  H      -3.716276      3.269008      9.392391
  C      -4.564885     -3.824980      8.381265
  C      -5.898204     -3.544309      7.674476
  C      -5.735248     -3.371687      6.185487
  C      -5.994207     -4.421128      5.293808
  C      -5.847748     -4.245123      3.915173
  C      -5.420646     -3.021157      3.407415
  C      -5.123193     -1.969090      4.285407
  C      -4.671389     -0.662768      3.719417
  O      -4.982832     -0.297015      2.587201
  N      -3.863070      0.138301      4.518271
  C      -2.907844     -0.303781      5.334739
  C      -5.297645     -2.149620      5.663314
  C      -1.312079      8.358275      0.170213
  C      -1.349313      8.519359      1.696279
  C      -2.710335      8.209539      2.269424
  C      -3.698386      9.199869      2.360208
  C      -4.982362      8.892136      2.819612
  C      -5.301576      7.587717      3.193375
  C      -4.319367      6.588522      3.140273
  C      -4.708965      5.180870      3.503685
  O      -5.763229      4.699001      3.091950
  N      -3.843979      4.439634      4.286704
  C      -2.815106      4.925338      4.992278
  C      -3.034945      6.908874      2.677626
  C     -10.719230     -3.103310      6.288865
  C      -9.338255     -3.176651      5.622756
  C      -9.129782     -2.070674      4.620321
  C      -9.619350     -2.186010      3.310533
  C      -9.513446     -1.122853      2.413045
  C      -8.933635      0.079411      2.815758
  C      -8.402797      0.199074      4.106612
  C      -7.815247      1.504174      4.566210
  O      -8.489165      2.541660      4.497795
  N      -6.519630      1.431447      5.018660
  C      -6.148345      2.265859      5.958131
  C      -8.493424     -0.880089      4.990629
  H      -4.104076     -4.747835      8.000096
  H      -3.852948     -3.003548      8.211888
  H      -4.706096     -3.935315      9.465607
  H      -6.603608     -4.365121      7.873716
  H      -6.347739     -2.630650      8.096628
  H      -6.341556     -5.380829      5.684465
  H      -6.076455     -5.068238      3.235210
  H      -5.320763     -2.856100      2.334523
  H      -2.693817     -1.361457      5.554184
  H      -5.135844     -1.305013      6.337059
  H      -0.311881      8.587434     -0.226049
  H      -1.569506      7.329609     -0.121435
  H      -2.034840      9.032513     -0.312394
  H      -0.599560      7.853323      2.153140
  H      -1.065071      9.549923      1.961883
  H      -3.459029     10.223461      2.059983
  H      -5.740027      9.675752      2.880848
  H      -6.306799      7.326180      3.527270
  H      -2.589102      5.993040      5.135392
  H      -2.276194      6.124794      2.604540
  H     -11.521840     -3.184741      5.539136
  H     -10.849179     -2.145502      6.813315
  H     -10.849546     -3.913836      7.020035
  H      -9.221446     -4.151389      5.122884
  H      -8.554322     -3.121079      6.394550
  H     -10.092210     -3.118857      2.993668
  H      -9.894181     -1.230131      1.394548
  H      -8.870857      0.925024      2.131189
  H      -6.918343      2.771158      6.572317
  H      -8.073172     -0.784386      5.996457
  N      -2.967228      2.174121      2.963914
  H      -3.046349      3.013772      2.389947
  H      -3.354391      1.369290      2.457744
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.790509607688
  N      -2.189423      0.690640      5.831944
  Mo     -3.260971      2.267662      4.906246
  N      -4.851197      2.563834      6.279257
  C      -4.631745      3.383209      7.471338
  C      -3.690691      2.696438      8.458672
  N      -2.358145      2.506348      7.894158
  C      -1.692755      1.239176      8.149093
  C      -1.169267      0.604844      6.844054
  C      -1.519227      3.696672      7.888240
  C      -1.024252      4.082076      6.474582
  N      -2.095132      3.929309      5.524439
  H      -0.270129      1.138548      6.498960
  H      -0.882859     -0.445036      7.025361
  H      -0.855980      1.347543      8.866754
  H      -2.423744      0.549422      8.592618
  H      -0.651618      5.120913      6.483561
  H      -0.187223      3.432352      6.171962
  H      -2.108832      4.538203      8.283968
  H      -0.644631      3.567288      8.554866
  H      -5.594336      3.575750      7.975917
  H      -4.221520      4.366612      7.186200
  H      -4.105370      1.708953      8.702208
  H      -3.660240      3.285320      9.397988
  C      -4.632808     -3.836909      8.423214
  C      -5.953603     -3.584867      7.683791
  C      -5.760584     -3.404817      6.198788
  C      -5.991477     -4.451056      5.299514
  C      -5.815685     -4.268838      3.925666
  C      -5.390484     -3.040675      3.430053
  C      -5.123380     -1.990667      4.314901
  C      -4.673981     -0.679644      3.759655
  O      -4.970524     -0.313604      2.622758
  N      -3.867401      0.118516      4.563191
  C      -2.905581     -0.321805      5.373735
  C      -5.321733     -2.178578      5.688775
  C      -1.392616      8.343041      0.129839
  C      -1.402820      8.508437      1.655716
  C      -2.750919      8.195302      2.255582
  C      -3.740211      9.181136      2.363831
  C      -5.013593      8.869050      2.847274
  C      -5.320446      7.564945      3.227961
  C      -4.335937      6.570143      3.158090
  C      -4.713589      5.162603      3.532176
  O      -5.779779      4.680739      3.151488
  N      -3.827824      4.425255      4.294692
  C      -2.790386      4.911843      4.982993
  C      -3.062726      6.895058      2.671405
  C     -10.706406     -3.111903      6.213003
  C      -9.314834     -3.154870      5.565920
  C      -9.107003     -2.027186      4.580201
  C      -9.577695     -2.124361      3.263579
  C      -9.476575     -1.039464      2.382777
  C      -8.914286      0.163842      2.808914
  C      -8.397404      0.263400      4.105879
  C      -7.818853      1.563172      4.591477
  O      -8.488704      2.603868      4.529404
  N      -6.514481      1.483517      5.033981
  C      -6.134617      2.302656      5.981028
  C      -8.487567     -0.835390      4.973392
  H      -4.145377     -4.750780      8.055723
  H      -3.933517     -3.003131      8.269309
  H      -4.797446     -3.947239      9.504409
  H      -6.643651     -4.421712      7.863862
  H      -6.435640     -2.683775      8.095774
  H      -6.337106     -5.413970      5.680626
  H      -6.017977     -5.090670      3.240422
  H      -5.267376     -2.871694      2.361290
  H      -2.699231     -1.379426      5.605969
  H      -5.176175     -1.336898      6.368141
  H      -0.401508      8.575135     -0.285811
  H      -1.650688      7.313481     -0.153896
  H      -2.126245      9.011741     -0.341439
  H      -0.642831      7.847976      2.100578
  H      -1.117792      9.540002      1.913034
  H      -3.510631     10.204413      2.057929
  H      -5.772684      9.649427      2.921884
  H      -6.317560      7.299480      3.580934
  H      -2.564412      5.979548      5.123240
  H      -2.302529      6.115329      2.584869
  H     -11.492724     -3.190944      5.452786
  H     -10.859120     -2.162400      6.746005
  H     -10.837891     -3.938500      6.931970
  H      -9.175591     -4.122384      5.057322
  H      -8.546607     -3.100614      6.346484
  H     -10.035587     -3.058724      2.928168
  H      -9.844632     -1.132068      1.358945
  H      -8.853378      1.025353      2.136814
  H      -6.896710      2.811815      6.602858
  H      -8.078938     -0.755851      5.984022
  N      -2.967635      2.131514      2.989310
  H      -3.019569      2.969190      2.405844
  H      -3.367776      1.334092      2.491081
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.790752148730
  N      -2.187416      0.694472      5.838600
  Mo     -3.262937      2.262602      4.901939
  N      -4.858712      2.569325      6.268994
  C      -4.642949      3.392817      7.459310
  C      -3.703522      2.710959      8.452052
  N      -2.368557      2.521991      7.889647
  C      -1.700009      1.258296      8.154601
  C      -1.169505      0.618414      6.854507
  C      -1.532489      3.714957      7.879576
  C      -1.028732      4.088459      6.465511
  N      -2.093910      3.926913      5.509110
  H      -0.270808      1.153676      6.508470
  H      -0.879169     -0.429381      7.042364
  H      -0.865906      1.374001      8.875477
  H      -2.431260      0.568395      8.599429
  H      -0.656449      5.127391      6.467885
  H      -0.189446      3.436532      6.174010
  H      -2.127986      4.558138      8.262408
  H      -0.662691      3.594604      8.554539
  H      -5.607358      3.586769      7.960968
  H      -4.231754      4.375828      7.172155
  H      -4.117966      1.723357      8.696937
  H      -3.676025      3.302960      9.390473
  C      -4.590810     -3.891180      8.414564
  C      -5.916257     -3.625551      7.688943
  C      -5.735180     -3.432854      6.203275
  C      -5.977956     -4.472464      5.297216
  C      -5.812516     -4.281819      3.922246
  C      -5.386496     -3.051302      3.432330
  C      -5.110740     -2.006368      4.323508
  C      -4.664835     -0.691675      3.771512
  O      -4.973192     -0.321894      2.639356
  N      -3.864316      0.110197      4.575399
  C      -2.901935     -0.322178      5.388895
  C      -5.297927     -2.203400      5.698634
  C      -1.358368      8.353554      0.161996
  C      -1.396005      8.523418      1.687101
  C      -2.750624      8.199085      2.263552
  C      -3.749678      9.177461      2.355294
  C      -5.027577      8.855522      2.818430
  C      -5.329642      7.548746      3.194303
  C      -4.336298      6.561129      3.139461
  C      -4.708840      5.151088      3.508429
  O      -5.765149      4.662504      3.114030
  N      -3.825375      4.417241      4.274877
  C      -2.790621      4.906571      4.964918
  C      -3.057723      6.895934      2.674064
  C     -10.707772     -3.084254      6.231611
  C      -9.328763     -3.138255      5.558588
  C      -9.130229     -2.011030      4.576373
  C      -9.626079     -2.099598      3.267301
  C      -9.531716     -1.014975      2.391230
  C      -8.953114      0.180437      2.814731
  C      -8.414258      0.272701      4.104211
  C      -7.829037      1.568376      4.588327
  O      -8.499946      2.608389      4.528825
  N      -6.520925      1.489165      5.024937
  C      -6.140156      2.306037      5.972108
  C      -8.495223     -0.826793      4.966950
  H      -4.112553     -4.804799      8.033976
  H      -3.887969     -3.059486      8.262407
  H      -4.747607     -4.010319      9.496370
  H      -6.607705     -4.462810      7.866966
  H      -6.391300     -2.726642      8.113883
  H      -6.323999     -5.437364      5.673968
  H      -6.023740     -5.099099      3.231220
  H      -5.268831     -2.876298      2.362490
  H      -2.694448     -1.377678      5.629365
  H      -5.143693     -1.366652      6.383511
  H      -0.362932      8.595440     -0.237190
  H      -1.600594      7.319379     -0.123943
  H      -2.092338      9.013439     -0.322372
  H      -0.636497      7.870714      2.145315
  H      -1.125349      9.559113      1.946942
  H      -3.523711     10.202818      2.053116
  H      -5.793978      9.630132      2.880774
  H      -6.330039      7.275323      3.531451
  H      -2.565295      5.975034      5.102401
  H      -2.289047      6.121806      2.599995
  H     -11.512629     -3.151564      5.484235
  H     -10.838183     -2.138482      6.773936
  H     -10.833532     -3.910113      6.947323
  H      -9.210152     -4.102301      5.041447
  H      -8.541788     -3.092994      6.326048
  H     -10.096966     -3.027564      2.933911
  H      -9.917652     -1.101186      1.372913
  H      -8.898303      1.042276      2.146713
  H      -6.899783      2.810538      6.597310
  H      -8.070503     -0.751944      5.971416
  N      -2.950656      2.114602      2.992598
  H      -2.993945      2.946071      2.399606
  H      -3.345777      1.312849      2.490895
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.790880234660
  N      -2.180218      0.684518      5.855322
  Mo     -3.258007      2.249931      4.919254
  N      -4.849726      2.569914      6.285425
  C      -4.631752      3.390957      7.477608
  C      -3.691011      2.707504      8.465712
  N      -2.359357      2.519836      7.897913
  C      -1.688973      1.257316      8.165587
  C      -1.161301      0.612389      6.868197
  C      -1.524654      3.714192      7.880454
  C      -1.016293      4.076915      6.466490
  N      -2.077794      3.911134      5.507366
  H      -0.264398      1.147251      6.517368
  H      -0.870031     -0.434811      7.059637
  H      -0.853956      1.375977      8.883864
  H      -2.418650      0.568784      8.614630
  H      -0.640721      5.114556      6.462876
  H      -0.179173      3.420569      6.182910
  H      -2.123077      4.558939      8.252388
  H      -0.658623      3.602193      8.559814
  H      -5.593873      3.585151      7.980688
  H      -4.219434      4.374795      7.192465
  H      -4.105503      1.719339      8.709181
  H      -3.659876      3.297700      9.404682
  C      -4.589311     -3.913776      8.445160
  C      -5.913802     -3.644272      7.719803
  C      -5.730385     -3.450509      6.235050
  C      -5.975428     -4.489778      5.328727
  C      -5.813577     -4.297671      3.953275
  C      -5.388845     -3.065865      3.463581
  C      -5.108446     -2.021708      4.356376
  C      -4.666947     -0.704102      3.804491
  O      -4.989143     -0.332023      2.677226
  N      -3.868059      0.098947      4.607954
  C      -2.901508     -0.331390      5.417190
  C      -5.292873     -2.220869      5.731141
  C      -1.420254      8.356855      0.119882
  C      -1.430774      8.527860      1.645643
  C      -2.774444      8.196138      2.247489
  C      -3.776483      9.170348      2.358026
  C      -5.046017      8.841748      2.842970
  C      -5.336531      7.532333      3.221689
  C      -4.339704      6.548785      3.148822
  C      -4.703224      5.135632      3.517199
  O      -5.759567      4.644034      3.126037
  N      -3.813525      4.402248      4.278891
  C      -2.776007      4.890485      4.965185
  C      -3.069361      6.890304      2.662060
  C     -10.695614     -3.062803      6.175784
  C      -9.323395     -3.116603      5.490700
  C      -9.127487     -1.976261      4.525264
  C      -9.630198     -2.045779      3.218101
  C      -9.530750     -0.952967      2.356932
  C      -8.944935      0.234316      2.794421
  C      -8.402336      0.309260      4.082385
  C      -7.810249      1.596536      4.580286
  O      -8.475277      2.642451      4.533530
  N      -6.513506      1.504393      5.027951
  C      -6.131790      2.313180      5.983890
  C      -8.484409     -0.800342      4.929581
  H      -4.113801     -4.828171      8.061923
  H      -3.884483     -3.082024      8.294945
  H      -4.747569     -4.035443      9.526436
  H      -6.606268     -4.482210      7.896145
  H      -6.387814     -2.745438      8.146055
  H      -6.324009     -5.454934      5.705085
  H      -6.029788     -5.113954      3.260764
  H      -5.275083     -2.888896      2.392924
  H      -2.696209     -1.385810      5.661226
  H      -5.138921     -1.384879      6.416120
  H      -0.433279      8.605640     -0.298104
  H      -1.660278      7.320303     -0.159089
  H      -2.168162      9.011169     -0.352284
  H      -0.658921      7.879471      2.091411
  H      -1.161545      9.565715      1.898398
  H      -3.559853     10.197671      2.052848
  H      -5.815361      9.612867      2.919255
  H      -6.330774      7.253381      3.574354
  H      -2.548262      5.958719      5.101814
  H      -2.299352      6.119112      2.571575
  H     -11.506340     -3.109725      5.432211
  H     -10.814830     -2.124797      6.739587
  H     -10.820769     -3.900850      6.875816
  H      -9.214150     -4.074181      4.956097
  H      -8.529674     -3.086749      6.253914
  H     -10.106948     -2.967116      2.873606
  H      -9.918792     -1.025723      1.339339
  H      -8.886210      1.102270      2.138728
  H      -6.891299      2.817297      6.608918
  H      -8.053854     -0.739225      5.932555
  N      -2.943327      2.090024      3.011275
  H      -2.968097      2.915910      2.410876
  H      -3.327746      1.282072      2.508238
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.791039796765
  N      -2.184911      0.679534      5.867845
  Mo     -3.258637      2.240538      4.921127
  N      -4.856575      2.584775      6.274626
  C      -4.640764      3.409248      7.464712
  C      -3.704762      2.727103      8.458036
  N      -2.372395      2.534150      7.892807
  C      -1.702615      1.274123      8.174713
  C      -1.170454      0.616045      6.885943
  C      -1.537611      3.728070      7.867673
  C      -1.015153      4.071608      6.454762
  N      -2.068706      3.899693      5.487629
  H      -0.272374      1.147282      6.532410
  H      -0.879399     -0.429240      7.089294
  H      -0.870109      1.398859      8.895089
  H      -2.434258      0.590755      8.628046
  H      -0.633988      5.107012      6.443091
  H      -0.179156      3.407539      6.186904
  H      -2.141449      4.577176      8.220585
  H      -0.679247      3.626985      8.558590
  H      -5.604195      3.608708      7.963409
  H      -4.224473      4.390956      7.177726
  H      -4.122456      1.740907      8.703280
  H      -3.674252      3.320158      9.395459
  C      -4.572127     -3.950738      8.450144
  C      -5.897502     -3.688640      7.723581
  C      -5.711640     -3.485365      6.240598
  C      -5.948301     -4.522157      5.329537
  C      -5.781328     -4.323286      3.955890
  C      -5.362507     -3.086481      3.472587
  C      -5.094724     -2.043421      4.370056
  C      -4.665101     -0.719170      3.822724
  O      -4.983982     -0.352094      2.692286
  N      -3.877687      0.089041      4.630394
  C      -2.912168     -0.336819      5.442566
  C      -5.281433     -2.250436      5.742984
  C      -1.408425      8.369974      0.129914
  C      -1.425551      8.533862      1.656468
  C      -2.769923      8.195154      2.250961
  C      -3.774092      9.166472      2.365766
  C      -5.043989      8.832051      2.844413
  C      -5.332590      7.519537      3.212768
  C      -4.333651      6.538621      3.135181
  C      -4.693656      5.122729      3.495573
  O      -5.746421      4.629749      3.098128
  N      -3.803628      4.389068      4.255558
  C      -2.767068      4.877662      4.943187
  C      -3.062767      6.886011      2.654704
  C     -10.665858     -3.070643      6.177943
  C      -9.302952     -3.101497      5.472515
  C      -9.134739     -1.949325      4.515471
  C      -9.670822     -2.005478      3.219903
  C      -9.599765     -0.901630      2.368759
  C      -9.005964      0.282227      2.804667
  C      -8.429210      0.343663      4.080344
  C      -7.827002      1.626191      4.576350
  O      -8.493881      2.670190      4.543147
  N      -6.524268      1.534028      5.008842
  C      -6.138974      2.339878      5.965526
  C      -8.486700     -0.775306      4.917917
  H      -4.088360     -4.858409      8.060963
  H      -3.874796     -3.111023      8.307405
  H      -4.732117     -4.082181      9.529935
  H      -6.581544     -4.535070      7.893560
  H      -6.380969     -2.796924      8.154119
  H      -6.292616     -5.491090      5.701105
  H      -5.989928     -5.137784      3.259298
  H      -5.242700     -2.904003      2.403882
  H      -2.711118     -1.389563      5.696261
  H      -5.134305     -1.416879      6.432218
  H      -0.421359      8.624241     -0.283193
  H      -1.643133      7.333848     -0.154807
  H      -2.157230      9.023313     -0.340879
  H      -0.653313      7.886051      2.101005
  H      -1.161399      9.571496      1.915135
  H      -3.558726     10.196193      2.069219
  H      -5.814979      9.600889      2.924465
  H      -6.326772      7.236023      3.561125
  H      -2.536938      5.946032      5.077574
  H      -2.290606      6.117374      2.561272
  H     -11.486148     -3.118269      5.446302
  H     -10.785270     -2.140302      6.751459
  H     -10.772945     -3.917069      6.870958
  H      -9.192740     -4.052253      4.927969
  H      -8.498357     -3.069870      6.222958
  H     -10.153645     -2.924121      2.876856
  H     -10.015060     -0.963208      1.359739
  H      -8.968144      1.158434      2.157348
  H      -6.897902      2.851194      6.587395
  H      -8.030001     -0.723702      5.911076
  N      -2.946616      2.060696      3.014718
  H      -2.971406      2.876544      2.398994
  H      -3.332858      1.249472      2.518942
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.791208432387
  N      -2.211602      0.670317      5.884082
  Mo     -3.272875      2.232648      4.926832
  N      -4.870010      2.624310      6.268325
  C      -4.651403      3.456595      7.452051
  C      -3.718082      2.773490      8.446570
  N      -2.392277      2.561841      7.872254
  C      -1.728096      1.303654      8.180637
  C      -1.199871      0.616495      6.905689
  C      -1.549401      3.749862      7.833816
  C      -1.008149      4.059376      6.421841
  N      -2.054649      3.883520      5.447837
  H      -0.297830      1.134234      6.542920
  H      -0.916914     -0.426635      7.129762
  H      -0.895175      1.437999      8.898675
  H      -2.463324      0.634490      8.648268
  H      -0.612770      5.089242      6.394907
  H      -0.178825      3.378577      6.175890
  H      -2.154223      4.609289      8.159054
  H      -0.701894      3.659639      8.539573
  H      -5.613694      3.665231      7.949058
  H      -4.230169      4.433900      7.157820
  H      -4.143664      1.793236      8.700157
  H      -3.675722      3.371575      9.379831
  C      -4.570839     -4.004136      8.455608
  C      -5.900314     -3.761078      7.727871
  C      -5.714451     -3.537825      6.247340
  C      -5.930777     -4.568275      5.324407
  C      -5.760705     -4.352437      3.953242
  C      -5.361759     -3.104107      3.484321
  C      -5.114567     -2.066410      4.394002
  C      -4.704155     -0.729792      3.858862
  O      -5.023831     -0.363760      2.728426
  N      -3.925161      0.083383      4.670905
  C      -2.955106     -0.342487      5.479785
  C      -5.302484     -2.291350      5.764088
  C      -1.391888      8.389483      0.138967
  C      -1.414405      8.542459      1.666864
  C      -2.758584      8.198390      2.254346
  C      -3.760684      9.169143      2.380990
  C      -5.029963      8.830946      2.854856
  C      -5.319799      7.515125      3.206940
  C      -4.322978      6.534189      3.116239
  C      -4.683383      5.115576      3.464323
  O      -5.735986      4.626245      3.063423
  N      -3.792015      4.376946      4.218238
  C      -2.751206      4.862226      4.901211
  C      -3.052678      6.885479      2.640705
  C     -10.591249     -3.108969      6.179543
  C      -9.242953     -3.100777      5.440882
  C      -9.115391     -1.927353      4.501104
  C      -9.685531     -1.965640      3.220887
  C      -9.648114     -0.844979      2.388072
  C      -9.056578      0.338894      2.828221
  C      -8.448247      0.383939      4.088193
  C      -7.851156      1.666829      4.589767
  O      -8.525743      2.705599      4.568714
  N      -6.541020      1.579850      5.006804
  C      -6.152015      2.386707      5.959191
  C      -8.470544     -0.752527      4.906215
  H      -4.067173     -4.895819      8.055023
  H      -3.891535     -3.147842      8.327214
  H      -4.731057     -4.154869      9.533270
  H      -6.566240     -4.623738      7.885200
  H      -6.404119     -2.885167      8.167621
  H      -6.260091     -5.545817      5.685110
  H      -5.951842     -5.162055      3.247235
  H      -5.240836     -2.907478      2.417770
  H      -2.764575     -1.394017      5.747219
  H      -5.168857     -1.463775      6.464145
  H      -0.405195      8.648674     -0.269368
  H      -1.622735      7.355048     -0.154586
  H      -2.140841      9.043906     -0.328281
  H      -0.643030      7.892836      2.107767
  H      -1.153346      9.578561      1.934290
  H      -3.543826     10.201689      2.098192
  H      -5.799508      9.599397      2.944844
  H      -6.313466      7.228934      3.552536
  H      -2.513455      5.929747      5.030505
  H      -2.281019      6.117886      2.538919
  H     -11.429233     -3.154783      5.466781
  H     -10.711429     -2.192526      6.773844
  H     -10.669056     -3.971987      6.858427
  H      -9.129300     -4.039778      4.877478
  H      -8.421020     -3.068880      6.172406
  H     -10.167408     -2.884032      2.874973
  H     -10.089114     -0.892682      1.389867
  H      -9.046072      1.228760      2.196548
  H      -6.906488      2.900496      6.584917
  H      -7.990234     -0.712400      5.886885
  N      -2.948586      2.012515      3.029791
  H      -2.945425      2.814165      2.396404
  H      -3.339339      1.198326      2.543135
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.791381663937
  N      -2.211865      0.650783      5.901631
  Mo     -3.268767      2.213616      4.939336
  N      -4.865133      2.632048      6.276855
  C      -4.640686      3.467653      7.456541
  C      -3.707434      2.783080      8.449545
  N      -2.386006      2.562705      7.866937
  C      -1.721834      1.307396      8.189848
  C      -1.197849      0.603762      6.921591
  C      -1.539868      3.748991      7.821297
  C      -0.991061      4.041226      6.409141
  N      -2.035770      3.863232      5.433394
  H      -0.294190      1.113632      6.552482
  H      -0.919553     -0.437914      7.157071
  H      -0.887176      1.449998      8.904082
  H      -2.456619      0.645124      8.667795
  H      -0.589067      5.068193      6.374728
  H      -0.165073      3.352797      6.172731
  H      -2.144718      4.613347      8.134326
  H      -0.696127      3.664933      8.533037
  H      -5.601519      3.682937      7.954062
  H      -4.216227      4.441557      7.156303
  H      -4.136369      1.805704      8.707946
  H      -3.656641      3.383450      9.381187
  C      -4.579848     -4.011047      8.501035
  C      -5.906267     -3.784187      7.761892
  C      -5.709949     -3.566087      6.282660
  C      -5.906070     -4.602306      5.362566
  C      -5.726943     -4.389393      3.992875
  C      -5.339233     -3.138221      3.522728
  C      -5.111144     -2.095038      4.430044
  C      -4.710908     -0.755416      3.893773
  O      -5.032893     -0.392529      2.763277
  N      -3.938079      0.064480      4.705994
  C      -2.962840     -0.360984      5.509837
  C      -5.307911     -2.317044      5.798239
  C      -1.449372      8.412977      0.103602
  C      -1.442993      8.554633      1.632501
  C      -2.774935      8.199152      2.243826
  C      -3.777570      9.165493      2.400639
  C      -5.037119      8.817794      2.895729
  C      -5.316324      7.496699      3.239133
  C      -4.318232      6.519737      3.118719
  C      -4.671077      5.096020      3.457166
  O      -5.729034      4.608489      3.065310
  N      -3.775751      4.354866      4.205718
  C      -2.731065      4.840501      4.883694
  C      -3.058063      6.880505      2.621978
  C     -10.565587     -3.113505      6.110592
  C      -9.225498     -3.085266      5.362298
  C      -9.111160     -1.892382      4.446098
  C      -9.704891     -1.902273      3.174828
  C      -9.686129     -0.761281      2.366847
  C      -9.089344      0.414034      2.823443
  C      -8.456480      0.430622      4.073909
  C      -7.859012      1.706580      4.595969
  O      -8.528052      2.748282      4.586392
  N      -6.547006      1.606336      5.010255
  C      -6.149490      2.405747      5.966619
  C      -8.461051     -0.725678      4.866278
  H      -4.062371     -4.897566      8.106885
  H      -3.909470     -3.147589      8.376339
  H      -4.746798     -4.161785      9.577225
  H      -6.566014     -4.651355      7.917388
  H      -6.421416     -2.911067      8.193933
  H      -6.227093     -5.581532      5.724324
  H      -5.902443     -5.203210      3.289217
  H      -5.213786     -2.942905      2.457584
  H      -2.774360     -1.411248      5.782997
  H      -5.189944     -1.486031      6.496438
  H      -0.471852      8.681096     -0.322159
  H      -1.679669      7.379275     -0.192199
  H      -2.211046      9.066288     -0.345252
  H      -0.659700      7.905828      2.054824
  H      -1.182327      9.590204      1.901741
  H      -3.569062     10.201990      2.124264
  H      -5.807597      9.582592      3.008678
  H      -6.302900      7.203572      3.600367
  H      -2.491255      5.907872      5.009544
  H      -2.286448      6.116421      2.495739
  H     -11.407397     -3.148530      5.404085
  H     -10.684909     -2.209377      6.725442
  H     -10.634700     -3.990730      6.770842
  H      -9.111739     -4.013032      4.778651
  H      -8.399518     -3.064937      6.087716
  H     -10.193256     -2.812789      2.817388
  H     -10.148145     -0.785710      1.375942
  H      -9.095308      1.320448      2.212806
  H      -6.900579      2.922450      6.595851
  H      -7.964000     -0.706270      5.840590
  N      -2.927632      1.971966      3.047834
  H      -2.915004      2.767397      2.404466
  H      -3.317721      1.155385      2.567663
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.791601402851
  N      -2.219593      0.625802      5.913967
  Mo     -3.269765      2.193837      4.952520
  N      -4.866065      2.638278      6.283842
  C      -4.632581      3.474301      7.460963
  C      -3.698957      2.784986      8.449494
  N      -2.382685      2.555869      7.856018
  C      -1.719315      1.302742      8.192179
  C      -1.201888      0.582838      6.929921
  C      -1.531059      3.739898      7.805859
  C      -0.975335      4.017629      6.394235
  N      -2.020595      3.841628      5.418760
  H      -0.295589      1.082674      6.553888
  H      -0.931145     -0.457905      7.176490
  H      -0.881977      1.453364      8.901333
  H      -2.453470      0.647098      8.681225
  H      -0.564628      5.041005      6.355323
  H      -0.154862      3.320865      6.164057
  H      -2.133081      4.609154      8.109932
  H      -0.690524      3.658924      8.521813
  H      -5.590788      3.695468      7.960872
  H      -4.204714      4.445494      7.155899
  H      -4.132300      1.810227      8.711415
  H      -3.637124      3.385309      9.380770
  C      -4.586066     -3.994744      8.558216
  C      -5.910710     -3.788042      7.809409
  C      -5.706846     -3.583790      6.329740
  C      -5.882449     -4.631090      5.417789
  C      -5.702463     -4.427128      4.046641
  C      -5.331042     -3.174520      3.567736
  C      -5.119073     -2.121426      4.467793
  C      -4.728281     -0.781508      3.925765
  O      -5.051856     -0.423226      2.794897
  N      -3.962354      0.046143      4.738829
  C      -2.979982     -0.383070      5.533298
  C      -5.318941     -2.333526      5.836648
  C      -1.509831      8.426655      0.071910
  C      -1.470435      8.558030      1.601066
  C      -2.789255      8.196532      2.238713
  C      -3.786687      9.162132      2.428538
  C      -5.035944      8.809944      2.947041
  C      -5.309721      7.485093      3.281258
  C      -4.315733      6.508573      3.128747
  C      -4.665834      5.082218      3.459521
  O      -5.727943      4.597348      3.073641
  N      -3.765095      4.334082      4.196330
  C      -2.714170      4.818442      4.867132
  C      -3.066479      6.873498      2.608249
  C     -10.508626     -3.133056      6.036077
  C      -9.182833     -3.068476      5.266258
  C      -9.097609     -1.851583      4.378134
  C      -9.719399     -1.834775      3.121300
  C      -9.724653     -0.674367      2.341395
  C      -9.125913      0.493691      2.813548
  C      -8.465306      0.483882      4.048907
  C      -7.862711      1.750763      4.589715
  O      -8.528487      2.794393      4.603344
  N      -6.553821      1.634878      5.004606
  C      -6.152685      2.426228      5.967802
  C      -8.445581     -0.691309      4.811289
  H      -4.054557     -4.877616      8.174469
  H      -3.925143     -3.124507      8.431022
  H      -4.757504     -4.139496      9.634308
  H      -6.565983     -4.657392      7.969691
  H      -6.434805     -2.914478      8.229765
  H      -6.191857     -5.611184      5.786285
  H      -5.865134     -5.249192      3.348876
  H      -5.210498     -2.984825      2.500946
  H      -2.792858     -1.433049      5.807560
  H      -5.216649     -1.495147      6.528695
  H      -0.541799      8.699089     -0.373066
  H      -1.745128      7.394951     -0.225430
  H      -2.281385      9.081922     -0.357462
  H      -0.677679      7.907583      2.003772
  H      -1.205193      9.591872      1.871321
  H      -3.582545     10.201410      2.158824
  H      -5.802966      9.573920      3.085067
  H      -6.289012      7.189340      3.660024
  H      -2.472204      5.885365      4.990462
  H      -2.299560      6.109994      2.455522
  H     -11.361713     -3.163217      5.344262
  H     -10.630188     -2.245973      6.675020
  H     -10.554256     -4.027656      6.675660
  H      -9.065689     -3.980285      4.658140
  H      -8.346321     -3.057331      5.978426
  H     -10.209551     -2.739786      2.753368
  H     -10.207419     -0.678290      1.361662
  H      -9.149779      1.414304      2.226919
  H      -6.903485      2.947392      6.594859
  H      -7.924477     -0.693136      5.773613
  N      -2.921473      1.931703      3.059973
  H      -2.896650      2.724803      2.412863
  H      -3.326022      1.118216      2.588013
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.791823669414
  N      -2.232793      0.614835      5.931096
  Mo     -3.277033      2.182063      4.964396
  N      -4.872375      2.648855      6.288629
  C      -4.632277      3.490910      7.459855
  C      -3.699123      2.803288      8.449239
  N      -2.386039      2.564805      7.851222
  C      -1.724649      1.313298      8.199218
  C      -1.212990      0.577539      6.944240
  C      -1.529877      3.746662      7.792242
  C      -0.970694      4.008418      6.379562
  N      -2.017642      3.830338      5.407029
  H      -0.304785      1.067876      6.561123
  H      -0.948025     -0.461754      7.202458
  H      -0.885116      1.470428      8.903547
  H      -2.458424      0.664560      8.697750
  H      -0.553117      5.028648      6.332725
  H      -0.155550      3.303807      6.155609
  H      -2.128695      4.620908      8.086728
  H      -0.691579      3.669782      8.510578
  H      -5.587994      3.719332      7.960377
  H      -4.201274      4.458347      7.147319
  H      -4.135776      1.831925      8.718026
  H      -3.630140      3.408130      9.376567
  C      -4.564446     -4.024872      8.593127
  C      -5.890454     -3.817603      7.846810
  C      -5.688965     -3.612083      6.366966
  C      -5.848470     -4.663178      5.455653
  C      -5.674882     -4.457348      4.083833
  C      -5.323328     -3.199548      3.603661
  C      -5.124467     -2.142810      4.502588
  C      -4.747313     -0.799832      3.958452
  O      -5.074661     -0.445881      2.827931
  N      -3.986772      0.036472      4.770396
  C      -2.998725     -0.393230      5.559156
  C      -5.319919     -2.355901      5.872613
  C      -1.534114      8.429393      0.055972
  C      -1.480130      8.552755      1.585262
  C      -2.793478      8.189018      2.233166
  C      -3.786216      9.155580      2.442016
  C      -5.030867      8.801945      2.970660
  C      -5.304613      7.474853      3.296488
  C      -4.314685      6.497196      3.124995
  C      -4.664517      5.069631      3.449806
  O      -5.727428      4.586827      3.063547
  N      -3.763351      4.318127      4.183081
  C      -2.709355      4.804288      4.847812
  C      -3.070377      6.863199      2.593943
  C     -10.464595     -3.146615      5.976366
  C      -9.156720     -3.054994      5.180791
  C      -9.097072     -1.816244      4.322657
  C      -9.752828     -1.769834      3.083735
  C      -9.781722     -0.590746      2.334360
  C      -9.174915      0.566663      2.821529
  C      -8.481186      0.528085      4.037966
  C      -7.870947      1.783886      4.595697
  O      -8.531986      2.830344      4.630772
  N      -6.562632      1.654547      5.007437
  C      -6.159318      2.443328      5.972107
  C      -8.436007     -0.665806      4.767760
  H      -4.031389     -4.905945      8.206791
  H      -3.904769     -3.153501      8.466598
  H      -4.734132     -4.171698      9.669324
  H      -6.546680     -4.686307      8.007170
  H      -6.413207     -2.943990      8.268794
  H      -6.141779     -5.648118      5.825059
  H      -5.826440     -5.282612      3.386607
  H      -5.210529     -3.008206      2.536245
  H      -2.810338     -1.442834      5.834099
  H      -5.230289     -1.515386      6.564314
  H      -0.569722      8.703206     -0.396353
  H      -1.773704      7.399594     -0.244906
  H      -2.308556      9.088087     -0.363143
  H      -0.684490      7.899334      1.977661
  H      -1.211002      9.584783      1.858773
  H      -3.582000     10.196672      2.179084
  H      -5.794513      9.566639      3.123385
  H      -6.280754      7.178840      3.683313
  H      -2.465322      5.871538      4.962368
  H      -2.307109      6.098765      2.426667
  H     -11.332672     -3.167931      5.302563
  H     -10.579147     -2.276005      6.639838
  H     -10.489044     -4.056111      6.594915
  H      -9.045981     -3.950471      4.546927
  H      -8.306193     -3.057383      5.876931
  H     -10.250459     -2.666829      2.706125
  H     -10.291021     -0.571684      1.368507
  H      -9.218457      1.502207      2.261587
  H      -6.908751      2.970830      6.593951
  H      -7.888778     -0.690036      5.714744
  N      -2.919666      1.900790      3.074280
  H      -2.883629      2.689503      2.425690
  H      -3.334383      1.087328      2.608931
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.792089053995
  N      -2.247615      0.607198      5.955116
  Mo     -3.282257      2.171569      4.979753
  N      -4.880469      2.660071      6.290630
  C      -4.632682      3.511785      7.453726
  C      -3.701596      2.829789      8.448113
  N      -2.389807      2.579573      7.850485
  C      -1.733799      1.328586      8.212254
  C      -1.227256      0.574823      6.966687
  C      -1.527654      3.758294      7.782371
  C      -0.965835      4.004101      6.368011
  N      -2.016052      3.823288      5.400188
  H      -0.314986      1.052474      6.576850
  H      -0.970602     -0.463477      7.238315
  H      -0.893038      1.491597      8.913311
  H      -2.469416      0.688461      8.719104
  H      -0.541238      5.020981      6.312097
  H      -0.156284      3.291609      6.149617
  H      -2.122152      4.637993      8.067344
  H      -0.691999      3.683677      8.503232
  H      -5.585644      3.749854      7.954256
  H      -4.197191      4.474309      7.131367
  H      -4.142290      1.862912      8.726535
  H      -3.626777      3.442560      9.369113
  C      -4.562498     -4.070338      8.624404
  C      -5.885521     -3.842779      7.880292
  C      -5.683316     -3.635201      6.401479
  C      -5.828232     -4.690319      5.490851
  C      -5.661330     -4.482389      4.119259
  C      -5.326336     -3.219152      3.638753
  C      -5.134345     -2.159240      4.536821
  C      -4.762094     -0.815415      3.990054
  O      -5.091279     -0.463459      2.860063
  N      -4.008274      0.029437      4.803142
  C      -3.016595     -0.400826      5.588447
  C      -5.327992     -2.373320      5.907368
  C      -1.553168      8.424493      0.036903
  C      -1.485604      8.541151      1.565997
  C      -2.794192      8.177776      2.223590
  C      -3.781310      9.146556      2.449822
  C      -5.021656      8.793236      2.988746
  C      -5.296775      7.464656      3.307970
  C      -4.311816      6.484631      3.118929
  C      -4.661884      5.056540      3.439818
  O      -5.724628      4.576022      3.052012
  N      -3.761193      4.302648      4.171047
  C      -2.704961      4.792556      4.828514
  C      -3.071933      6.849923      2.577356
  C     -10.371442     -3.185451      5.918662
  C      -9.097487     -3.049768      5.073401
  C      -9.086337     -1.780978      4.259290
  C      -9.790440     -1.698861      3.049552
  C      -9.857614     -0.496835      2.343712
  C      -9.246008      0.649112      2.849963
  C      -8.507019      0.577046      4.035927
  C      -7.888029      1.817830      4.613202
  O      -8.544228      2.866672      4.677360
  N      -6.575777      1.674466      5.013392
  C      -6.168406      2.462668      5.976306
  C      -8.419291     -0.640228      4.718446
  H      -4.040325     -4.957153      8.235567
  H      -3.890999     -3.207190      8.498603
  H      -4.733209     -4.216150      9.700532
  H      -6.554702     -4.702458      8.038449
  H      -6.395716     -2.963001      8.304453
  H      -6.107229     -5.680995      5.860400
  H      -5.804348     -5.311160      3.422426
  H      -5.222079     -3.026693      2.571247
  H      -2.824857     -1.450518      5.860995
  H      -5.247556     -1.531086      6.599128
  H      -0.591381      8.697606     -0.422044
  H      -1.799373      7.396628     -0.267395
  H      -2.328894      9.088125     -0.372882
  H      -0.688216      7.883783      1.948991
  H      -1.210291      9.571178      1.842568
  H      -3.575896     10.189076      2.192586
  H      -5.781024      9.559868      3.155055
  H      -6.270213      7.170017      3.703081
  H      -2.458774      5.860624      4.928762
  H      -2.312521      6.083497      2.397632
  H     -11.269330     -3.199737      5.280567
  H     -10.471738     -2.339167      6.615539
  H     -10.355278     -4.113516      6.508689
  H      -9.001193     -3.919782      4.402875
  H      -8.217907     -3.068163      5.737175
  H     -10.292210     -2.588202      2.659548
  H     -10.402571     -0.451361      1.399582
  H      -9.320317      1.602592      2.328034
  H      -6.913106      3.001772      6.590176
  H      -7.833935     -0.692090      5.639141
  N      -2.920816      1.871340      3.092096
  H      -2.892090      2.655704      2.438672
  H      -3.348590      1.057401      2.635913
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.792362525285
  N      -2.266415      0.610415      5.983434
  Mo     -3.296529      2.170646      5.001861
  N      -4.893061      2.674148      6.306039
  C      -4.636234      3.534365      7.461416
  C      -3.704288      2.857886      8.458301
  N      -2.394944      2.598458      7.858521
  C      -1.742103      1.348546      8.230924
  C      -1.242522      0.581375      6.991211
  C      -1.528518      3.774220      7.781707
  C      -0.969285      4.008328      6.364042
  N      -2.024416      3.824372      5.402531
  H      -0.328652      1.049933      6.593526
  H      -0.990504     -0.455918      7.271506
  H      -0.899023      1.516534      8.927914
  H      -2.478125      0.715370      8.745637
  H      -0.540614      5.022998      6.299289
  H      -0.163655      3.290594      6.147853
  H      -2.119638      4.657864      8.061102
  H      -0.693018      3.700273      8.502516
  H      -5.585692      3.780700      7.964517
  H      -4.197598      4.492360      7.129507
  H      -4.147325      1.894813      8.746159
  H      -3.623318      3.478139      9.373352
  C      -4.519267     -4.142337      8.636902
  C      -5.845285     -3.890178      7.907029
  C      -5.655063     -3.665861      6.428403
  C      -5.790568     -4.715888      5.509641
  C      -5.639538     -4.494569      4.137570
  C      -5.328091     -3.223011      3.664596
  C      -5.141216     -2.168223      4.570191
  C      -4.783187     -0.819598      4.027909
  O      -5.115717     -0.468589      2.898772
  N      -4.032057      0.030206      4.839809
  C      -3.036623     -0.398634      5.621630
  C      -5.320708     -2.395484      5.942231
  C      -1.562960      8.385555      0.011086
  C      -1.486188      8.506532      1.539473
  C      -2.793037      8.155358      2.204969
  C      -3.771192      9.131541      2.434669
  C      -5.009923      8.788577      2.982003
  C      -5.292422      7.463465      3.306716
  C      -4.316053      6.476218      3.113886
  C      -4.671450      5.051798      3.442530
  O      -5.734538      4.573226      3.055086
  N      -3.771086      4.297939      4.173358
  C      -2.711403      4.790076      4.822580
  C      -3.077743      6.830962      2.563736
  C     -10.320375     -3.212523      5.845961
  C      -9.067912     -3.036666      4.976732
  C      -9.088894     -1.742518      4.204440
  C      -9.825248     -1.627663      3.016722
  C      -9.922012     -0.404203      2.352595
  C      -9.307501      0.730106      2.880681
  C      -8.536062      0.626545      4.043098
  C      -7.908925      1.852355      4.639311
  O      -8.557963      2.905133      4.721455
  N      -6.596247      1.695844      5.036390
  C      -6.182658      2.483844      5.996639
  C      -8.419933     -0.611018      4.683148
  H      -4.011038     -5.030235      8.233130
  H      -3.838287     -3.286244      8.515410
  H      -4.682606     -4.297823      9.713152
  H      -6.522635     -4.744332      8.059254
  H      -6.342593     -3.010586      8.345962
  H      -6.049135     -5.713903      5.873115
  H      -5.775131     -5.319862      3.434794
  H      -5.236319     -3.020768      2.596296
  H      -2.841039     -1.448246      5.892203
  H      -5.244328     -1.558200      6.640974
  H      -0.601651      8.648844     -0.453301
  H      -1.820294      7.359336     -0.289460
  H      -2.334628      9.054854     -0.396389
  H      -0.692260      7.844280      1.919974
  H      -1.200659      9.534885      1.812037
  H      -3.559945     10.171504      2.173806
  H      -5.762216      9.561014      3.150987
  H      -6.264952      7.177463      3.708986
  H      -2.461525      5.858438      4.909369
  H      -2.324951      6.058753      2.382579
  H     -11.232793     -3.221720      5.228905
  H     -10.415653     -2.387562      6.567846
  H     -10.277874     -4.155767      6.409559
  H      -8.978989     -3.883573      4.277040
  H      -8.173605     -3.067391      5.620129
  H     -10.329036     -2.508937      2.610961
  H     -10.492581     -0.333659      1.425070
  H      -9.403999      1.699739      2.393364
  H      -6.921589      3.032934      6.606970
  H      -7.809228     -0.688036      5.584388
  N      -2.932733      1.853438      3.116280
  H      -2.898964      2.634972      2.461727
  H      -3.364574      1.037339      2.665550
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.792710328235
  N      -2.287016      0.616182      6.015040
  Mo     -3.308782      2.171551      5.026197
  N      -4.901823      2.688267      6.321960
  C      -4.633612      3.560429      7.467284
  C      -3.699820      2.891979      8.467333
  N      -2.393720      2.619848      7.866691
  C      -1.747493      1.369690      8.251817
  C      -1.258878      0.586275      7.018548
  C      -1.521634      3.790243      7.779677
  C      -0.969585      4.013951      6.357298
  N      -2.031669      3.826475      5.404578
  H      -0.342457      1.042315      6.611095
  H      -1.014255     -0.451091      7.306892
  H      -0.901519      1.540627      8.944528
  H      -2.485867      0.747301      8.775365
  H      -0.537530      5.026491      6.281864
  H      -0.167691      3.291614      6.141193
  H      -2.108813      4.678012      8.055040
  H      -0.685301      3.714169      8.498941
  H      -5.578173      3.816484      7.974808
  H      -4.191906      4.512765      7.123158
  H      -4.145904      1.934284      8.768135
  H      -3.611616      3.523042      9.373977
  C      -4.508131     -4.212129      8.649070
  C      -5.831161     -3.914298      7.932528
  C      -5.647734     -3.678262      6.454157
  C      -5.778034     -4.725905      5.530933
  C      -5.635576     -4.496476      4.159140
  C      -5.338271     -3.219066      3.690839
  C      -5.153698     -2.167697      4.600759
  C      -4.801448     -0.816872      4.061122
  O      -5.132435     -0.466960      2.930480
  N      -4.053325      0.033812      4.874389
  C      -3.057187     -0.393533      5.655147
  C      -5.324735     -2.403945      5.973075
  C      -1.566729      8.345205     -0.013892
  C      -1.484930      8.468985      1.514090
  C      -2.791564      8.131709      2.184419
  C      -3.761770      9.115703      2.413312
  C      -4.999793      8.784183      2.967471
  C      -5.289724      7.463193      3.300170
  C      -4.321460      6.468259      3.107042
  C      -4.680982      5.047044      3.445752
  O      -5.746500      4.571842      3.063208
  N      -3.780212      4.295372      4.177316
  C      -2.715696      4.788908      4.816265
  C      -3.083196      6.811783      2.550519
  C     -10.223523     -3.276207      5.758044
  C      -9.003895     -3.040251      4.857532
  C      -9.075311     -1.714767      4.143943
  C      -9.858026     -1.560919      2.989605
  C     -10.003810     -0.310676      2.384609
  C      -9.389169      0.810868      2.939647
  C      -8.569926      0.670444      4.066179
  C      -7.935334      1.879689      4.681564
  O      -8.577074      2.936052      4.778017
  N      -6.619202      1.713328      5.072598
  C      -6.194095      2.505990      6.023297
  C      -8.409531     -0.592017      4.648438
  H      -4.030847     -5.111024      8.232360
  H      -3.802090     -3.375386      8.529932
  H      -4.667654     -4.372216      9.725785
  H      -6.530057     -4.752641      8.078999
  H      -6.302580     -3.026985      8.384025
  H      -6.022995     -5.728951      5.890497
  H      -5.765844     -5.319932      3.453217
  H      -5.250750     -3.011530      2.622489
  H      -2.857723     -1.443701      5.921241
  H      -5.247104     -1.570300      6.675698
  H      -0.604446      8.597321     -0.481235
  H      -1.836112      7.321137     -0.312308
  H      -2.332603      9.021801     -0.419329
  H      -0.695884      7.800417      1.892163
  H      -1.188360      9.495224      1.784096
  H      -3.544572     10.152796      2.147519
  H      -5.745354      9.563033      3.136273
  H      -6.261909      7.186307      3.708811
  H      -2.458169      5.857028      4.884911
  H      -2.335468      6.033790      2.372657
  H     -11.154053     -3.282035      5.171231
  H     -10.311953     -2.480364      6.511589
  H     -10.143375     -4.238102      6.284398
  H      -8.927573     -3.854992      4.120741
  H      -8.089004     -3.082073      5.468522
  H     -10.361517     -2.433220      2.563450
  H     -10.612513     -0.210255      1.482381
  H      -9.521322      1.800297      2.499766
  H      -6.921411      3.068866      6.633855
  H      -7.763072     -0.697841      5.521255
  N      -2.950581      1.835232      3.143338
  H      -2.913450      2.614398      2.487574
  H      -3.383735      1.016290      2.697377
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.793059544210
  N      -2.294532      0.612141      6.044633
  Mo     -3.311091      2.164852      5.050467
  N      -4.902561      2.696792      6.339167
  C      -4.626546      3.575579      7.478214
  C      -3.691927      2.909817      8.479598
  N      -2.388282      2.628906      7.876039
  C      -1.744275      1.380488      8.273113
  C      -1.262764      0.583510      7.045414
  C      -1.513172      3.796418      7.781298
  C      -0.963135      4.009748      6.356679
  N      -2.027942      3.818608      5.407451
  H      -0.345244      1.031163      6.630836
  H      -1.022770     -0.452934      7.340421
  H      -0.896291      1.556244      8.961985
  H      -2.483306      0.766327      8.805141
  H      -0.528584      5.020558      6.273509
  H      -0.163016      3.284027      6.143718
  H      -2.099270      4.687060      8.051022
  H      -0.676907      3.722192      8.501011
  H      -5.568363      3.838950      7.987917
  H      -4.182223      4.523395      7.125693
  H      -4.140788      1.955979      8.788189
  H      -3.598194      3.547028      9.381824
  C      -4.502348     -4.255994      8.670299
  C      -5.822248     -3.939726      7.955823
  C      -5.636696     -3.696916      6.478506
  C      -5.755066     -4.743135      5.552541
  C      -5.609849     -4.508640      4.181966
  C      -5.323940     -3.227251      3.717611
  C      -5.151181     -2.177734      4.630498
  C      -4.807593     -0.823296      4.094740
  O      -5.137884     -0.474733      2.963052
  N      -4.063529      0.027445      4.909753
  C      -3.065476     -0.397982      5.688608
  C      -5.323147     -2.419983      6.001411
  C      -1.605106      8.322456     -0.052293
  C      -1.503078      8.446488      1.474508
  C      -2.802007      8.114136      2.162590
  C      -3.767097      9.100933      2.401317
  C      -4.999037      8.773563      2.971837
  C      -5.287927      7.453940      3.311115
  C      -4.324554      6.456301      3.108410
  C      -4.682998      5.035715      3.454013
  O      -5.753348      4.562090      3.082163
  N      -3.779384      4.286092      4.183816
  C      -2.710299      4.779621      4.815682
  C      -3.092096      6.795909      2.535812
  C     -10.172709     -3.301453      5.678769
  C      -8.976704     -3.023415      4.756507
  C      -9.076808     -1.675523      4.088426
  C      -9.883198     -1.493350      2.955346
  C     -10.050826     -0.226495      2.392120
  C      -9.432605      0.883117      2.967811
  C      -8.589477      0.715891      4.072446
  C      -7.948640      1.912640      4.704302
  O      -8.582686      2.973013      4.808658
  N      -6.632201      1.734624      5.094411
  C      -6.197695      2.526152      6.042235
  C      -8.409812     -0.562372      4.613877
  H      -4.036230     -5.157996      8.248310
  H      -3.786916     -3.426971      8.556090
  H      -4.663266     -4.420860      9.746068
  H      -6.529140     -4.772026      8.096145
  H      -6.285350     -3.050678      8.412177
  H      -5.991873     -5.748708      5.908745
  H      -5.731035     -5.330545      3.473670
  H      -5.234334     -3.015589      2.650284
  H      -2.864726     -1.447918      5.954459
  H      -5.252144     -1.588469      6.706293
  H      -0.648085      8.570293     -0.532598
  H      -1.882382      7.299501     -0.346002
  H      -2.373665      9.001752     -0.447615
  H      -0.711180      7.775484      1.841991
  H      -1.199529      9.471806      1.739468
  H      -3.550994     10.136909      2.130352
  H      -5.740540      9.554610      3.148150
  H      -6.255638      7.180046      3.732493
  H      -2.446659      5.846951      4.874674
  H      -2.348428      6.016093      2.350682
  H     -11.116788     -3.296876      5.114158
  H     -10.250899     -2.530450      6.460630
  H     -10.070327     -4.280249      6.171933
  H      -8.913186     -3.813797      3.991310
  H      -8.048126     -3.077137      5.343628
  H     -10.387188     -2.356900      2.511731
  H     -10.676868     -0.104708      1.505286
  H      -9.578929      1.884260      2.560396
  H      -6.918331      3.099020      6.653781
  H      -7.746045     -0.687923      5.470325
  N      -2.955172      1.813649      3.170903
  H      -2.927445      2.588834      2.506280
  H      -3.390482      0.995296      2.729260
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.793401594610
  N      -2.289979      0.604220      6.067082
  Mo     -3.305174      2.155892      5.070805
  N      -4.895372      2.696175      6.357110
  C      -4.615186      3.577861      7.493697
  C      -3.678893      2.912128      8.494198
  N      -2.376619      2.627965      7.886854
  C      -1.731155      1.381582      8.290838
  C      -1.254133      0.576525      7.065290
  C      -1.501001      3.794767      7.786594
  C      -0.952789      4.001963      6.360826
  N      -2.018433      3.807086      5.412269
  H      -0.337191      1.021397      6.646013
  H      -1.015728     -0.459294      7.362229
  H      -0.881191      1.561644      8.976239
  H      -2.469473      0.772203      8.830153
  H      -0.518510      5.012424      6.273368
  H      -0.151908      3.276073      6.150038
  H      -2.087554      4.686378      8.053743
  H      -0.662964      3.723791      8.505126
  H      -5.556076      3.843973      8.004622
  H      -4.170636      4.523543      7.136348
  H      -4.128876      1.959910      8.806368
  H      -3.582383      3.552277      9.395240
  C      -4.531759     -4.260132      8.693189
  C      -5.846574     -3.938336      7.971110
  C      -5.649059     -3.701501      6.494699
  C      -5.754486     -4.752068      5.573504
  C      -5.587285     -4.523466      4.205707
  C      -5.295445     -3.243299      3.739092
  C      -5.138851     -2.189439      4.647982
  C      -4.795099     -0.832649      4.113199
  O      -5.127322     -0.483464      2.982016
  N      -4.058088      0.015543      4.933116
  C      -3.058764     -0.406924      5.711616
  C      -5.330657     -2.427203      6.014997
  C      -1.652059      8.312551     -0.089998
  C      -1.527721      8.437475      1.435370
  C      -2.817177      8.103903      2.142950
  C      -3.782032      9.089796      2.389285
  C      -5.007197      8.761968      2.975996
  C      -5.289495      7.442288      3.323432
  C      -4.326360      6.445773      3.113946
  C      -4.680765      5.024410      3.465935
  O      -5.754122      4.548586      3.103270
  N      -3.773158      4.277434      4.193996
  C      -2.699328      4.768929      4.821563
  C      -3.100331      6.786116      2.525603
  C     -10.118899     -3.329112      5.610240
  C      -8.947343     -3.011488      4.668156
  C      -9.073835     -1.645810      4.041070
  C      -9.906758     -1.439170      2.931354
  C     -10.097065     -0.157890      2.406900
  C      -9.470441      0.940525      2.995230
  C      -8.600323      0.749476      4.076573
  C      -7.950588      1.937160      4.718198
  O      -8.576251      3.002042      4.822981
  N      -6.636055      1.746745      5.110464
  C      -6.193131      2.535523      6.057740
  C      -8.402840     -0.542105      4.581865
  H      -4.069975     -5.166810      8.276601
  H      -3.811376     -3.435893      8.580704
  H      -4.698972     -4.422915      9.767791
  H      -6.557841     -4.766566      8.110415
  H      -6.306513     -3.045076      8.421981
  H      -5.997537     -5.755562      5.931323
  H      -5.699755     -5.347810      3.500397
  H      -5.189371     -3.035525      2.674487
  H      -2.856291     -1.456293      5.976560
  H      -5.268565     -1.592790      6.716197
  H      -0.702207      8.560835     -0.585257
  H      -1.931811      7.288708     -0.377126
  H      -2.427948      8.990415     -0.474420
  H      -0.728991      7.767442      1.791468
  H      -1.222647      9.463839      1.693719
  H      -3.571767     10.125526      2.110865
  H      -5.748668      9.542096      3.157717
  H      -6.252232      7.167094      3.756473
  H      -2.428996      5.834959      4.877510
  H      -2.357747      6.007198      2.333325
  H     -11.075107     -3.316059      5.067800
  H     -10.184570     -2.581292      6.414973
  H      -9.998007     -4.321482      6.072467
  H      -8.898939     -3.779800      3.879380
  H      -8.005803     -3.072692      5.229965
  H     -10.414695     -2.293590      2.475256
  H     -10.744370     -0.016485      1.538047
  H      -9.630652      1.951908      2.616824
  H      -6.909695      3.112836      6.673100
  H      -7.719846     -0.683496      5.422972
  N      -2.952021      1.799972      3.192461
  H      -2.916520      2.575589      2.525981
  H      -3.385007      0.984730      2.748131
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.793676138662
  N      -2.299427      0.594875      6.087711
  Mo     -3.310125      2.145042      5.084680
  N      -4.899853      2.702223      6.365365
  C      -4.614949      3.588274      7.497222
  C      -3.678014      2.924408      8.497721
  N      -2.378896      2.633697      7.887123
  C      -1.733565      1.390128      8.301492
  C      -1.261181      0.572581      7.082979
  C      -1.501207      3.799229      7.778610
  C      -0.950709      3.993142      6.352588
  N      -2.016834      3.794621      5.405382
  H      -0.344147      1.011216      6.658186
  H      -1.025846     -0.461411      7.388614
  H      -0.881508      1.576197      8.982039
  H      -2.470739      0.787127      8.849458
  H      -0.513124      5.001547      6.258311
  H      -0.152257      3.263040      6.148005
  H      -2.085924      4.693976      8.038096
  H      -0.663835      3.733325      8.498120
  H      -5.553989      3.858646      8.008511
  H      -4.170048      4.531357      7.133538
  H      -4.129405      1.974807      8.815430
  H      -3.576461      3.567969      9.395254
  C      -4.541235     -4.280774      8.714056
  C      -5.853939     -3.956632      7.988836
  C      -5.649972     -3.721426      6.514190
  C      -5.740484     -4.774283      5.593684
  C      -5.565171     -4.546331      4.226848
  C      -5.279120     -3.264645      3.760997
  C      -5.137265     -2.208196      4.670130
  C      -4.801910     -0.847829      4.138270
  O      -5.133589     -0.500352      3.006844
  N      -4.071453      0.004056      4.960398
  C      -3.069482     -0.416974      5.737587
  C      -5.337360     -2.445301      6.035573
  C      -1.671560      8.309229     -0.105501
  C      -1.537224      8.429379      1.419449
  C      -2.822651      8.093141      2.133740
  C      -3.786213      9.078618      2.387974
  C      -5.008367      8.749293      2.980546
  C      -5.288856      7.428377      3.326071
  C      -4.326795      6.432312      3.108774
  C      -4.680464      5.010451      3.459341
  O      -5.755529      4.535410      3.099851
  N      -3.772878      4.263132      4.187099
  C      -2.695801      4.754705      4.809143
  C      -3.103925      6.773939      2.514479
  C     -10.038473     -3.343254      5.555579
  C      -8.902043     -2.986036      4.585864
  C      -9.065417     -1.606970      3.998560
  C      -9.934854     -1.382825      2.920567
  C     -10.153967     -0.091727      2.433571
  C      -9.520242      0.998515      3.028500
  C      -8.617156      0.790952      4.078969
  C      -7.960097      1.969702      4.730103
  O      -8.579186      3.037302      4.848914
  N      -6.646697      1.765014      5.117364
  C      -6.198231      2.550129      6.064858
  C      -8.391437     -0.509662      4.545904
  H      -4.079243     -5.188289      8.299220
  H      -3.819506     -3.457306      8.603115
  H      -4.711328     -4.443789      9.787907
  H      -6.567930     -4.782475      8.126729
  H      -6.311940     -3.061749      8.438119
  H      -5.979557     -5.779018      5.951074
  H      -5.667814     -5.372286      3.521380
  H      -5.169719     -3.056915      2.696553
  H      -2.866220     -1.466000      6.004119
  H      -5.287590     -1.609453      6.736572
  H      -0.724651      8.559026     -0.606126
  H      -1.953092      7.285995     -0.393671
  H      -2.450014      8.988307     -0.483133
  H      -0.736093      7.758204      1.768680
  H      -1.231024      9.455150      1.679023
  H      -3.577422     10.115228      2.110825
  H      -5.749073      9.528963      3.168251
  H      -6.249557      7.152037      3.763358
  H      -2.421464      5.819875      4.858369
  H      -2.362429      5.995170      2.315771
  H     -11.012162     -3.329502      5.043725
  H     -10.087796     -2.618222      6.381952
  H      -9.890191     -4.344779      5.987040
  H      -8.869121     -3.732469      3.775782
  H      -7.941381     -3.049413      5.117026
  H     -10.447206     -2.231183      2.458987
  H     -10.829068      0.063384      1.589016
  H      -9.700700      2.016559      2.680585
  H      -6.911721      3.132356      6.678199
  H      -7.683036     -0.662092      5.363426
  N      -2.953989      1.775181      3.208156
  H      -2.914471      2.546500      2.537213
  H      -3.394737      0.962230      2.766673
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.793764081652
  N      -2.303578      0.593121      6.100657
  Mo     -3.314830      2.147541      5.095481
  N      -4.898775      2.701941      6.388482
  C      -4.614772      3.586360      7.521374
  C      -3.673401      2.922475      8.517404
  N      -2.376139      2.634146      7.902520
  C      -1.727061      1.391237      8.310641
  C      -1.259833      0.574872      7.090109
  C      -1.497629      3.799187      7.784802
  C      -0.951984      3.989488      6.356547
  N      -2.021203      3.790839      5.411817
  H      -0.347816      1.018946      6.661953
  H      -1.019830     -0.457827      7.393345
  H      -0.869414      1.577562      8.983887
  H      -2.459361      0.788518      8.866278
  H      -0.516134      4.998692      6.260321
  H      -0.152865      3.261299      6.150114
  H      -2.076293      4.695547      8.050141
  H      -0.651753      3.735214      8.494809
  H      -5.554755      3.850915      8.032412
  H      -4.176754      4.532568      7.157239
  H      -4.121237      1.971719      8.836295
  H      -3.571472      3.564553      9.415035
  C      -4.611359     -4.256714      8.711716
  C      -5.921651     -3.937785      7.978206
  C      -5.701628     -3.713590      6.505400
  C      -5.790207     -4.769096      5.587403
  C      -5.578003     -4.552264      4.223771
  C      -5.259514     -3.278787      3.757075
  C      -5.130579     -2.215866      4.662716
  C      -4.791911     -0.851363      4.133826
  O      -5.123652     -0.501210      3.003508
  N      -4.064722     -0.004864      4.960517
  C      -3.065248     -0.422341      5.744235
  C      -5.362724     -2.441931      6.025155
  C      -1.669334      8.297745     -0.119941
  C      -1.531291      8.418662      1.404854
  C      -2.818216      8.085951      2.119923
  C      -3.784463      9.073367      2.358285
  C      -5.009859      8.749972      2.948489
  C      -5.290786      7.432119      3.307387
  C      -4.326208      6.434934      3.106926
  C      -4.684665      5.017877      3.468954
  O      -5.764811      4.543233      3.121508
  N      -3.779125      4.273247      4.201321
  C      -2.695797      4.756760      4.818124
  C      -3.100585      6.770443      2.514574
  C      -9.897268     -3.402310      5.540954
  C      -8.829629     -2.992759      4.515265
  C      -9.045854     -1.600012      3.981544
  C      -9.960547     -1.362329      2.946934
  C     -10.205848     -0.065267      2.497111
  C      -9.554307      1.016709      3.084372
  C      -8.617621      0.797341      4.100134
  C      -7.949243      1.976488      4.746367
  O      -8.561915      3.048451      4.865505
  N      -6.637383      1.763412      5.128275
  C      -6.195203      2.546817      6.080359
  C      -8.367561     -0.508837      4.530730
  H      -4.146672     -5.168836      8.308849
  H      -3.890534     -3.433974      8.596485
  H      -4.786221     -4.413315      9.784899
  H      -6.635637     -4.762305      8.124691
  H      -6.377014     -3.037717      8.419625
  H      -6.056792     -5.767239      5.944877
  H      -5.680498     -5.380301      3.520001
  H      -5.127559     -3.078656      2.693537
  H      -2.862521     -1.471902      6.012280
  H      -5.322292     -1.601214      6.722367
  H      -0.722199      8.543336     -0.623208
  H      -1.953729      7.274364     -0.404640
  H      -2.446503      8.978231     -0.497731
  H      -0.731776      7.745574      1.754255
  H      -1.224123      9.444319      1.662556
  H      -3.575683     10.107123      2.069404
  H      -5.753077      9.530631      3.123322
  H      -6.254096      7.158476      3.741523
  H      -2.410280      5.818519      4.870730
  H      -2.357827      5.989850      2.326457
  H     -10.903689     -3.378957      5.091719
  H      -9.899017     -2.713535      6.399981
  H      -9.713686     -4.418422      5.919353
  H      -8.835599     -3.710394      3.679045
  H      -7.833383     -3.053571      4.981913
  H     -10.480434     -2.204947      2.485171
  H     -10.912543      0.101992      1.684005
  H      -9.747150      2.037757      2.761856
  H      -6.915488      3.124992      6.688789
  H      -7.634933     -0.666518      5.323787
  N      -2.982665      1.791400      3.212422
  H      -2.953190      2.564257      2.539694
  H      -3.439915      0.991551      2.764326
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.794158935184
  N      -2.309643      0.594633      6.114372
  Mo     -3.317838      2.142574      5.099705
  N      -4.906524      2.709763      6.380356
  C      -4.622129      3.601520      7.507746
  C      -3.683215      2.943837      8.509722
  N      -2.385459      2.649797      7.897691
  C      -1.737579      1.410186      8.319038
  C      -1.268285      0.583111      7.106415
  C      -1.507167      3.814471      7.776946
  C      -0.955733      3.994021      6.349674
  N      -2.022252      3.789493      5.403395
  H      -0.353867      1.021261      6.676058
  H      -1.030319     -0.447563      7.419811
  H      -0.881739      1.602895      8.993240
  H      -2.471387      0.811937      8.877221
  H      -0.517646      5.001605      6.247585
  H      -0.157526      3.262470      6.151451
  H      -2.089119      4.712272      8.030831
  H      -0.666787      3.756027      8.493987
  H      -5.562091      3.871428      8.016858
  H      -4.181381      4.544620      7.138348
  H      -4.133017      1.995508      8.833381
  H      -3.580497      3.591337      9.403861
  C      -4.589794     -4.297078      8.720424
  C      -5.895296     -3.976933      7.979343
  C      -5.667815     -3.743439      6.508706
  C      -5.734671     -4.797648      5.587278
  C      -5.518277     -4.573199      4.225792
  C      -5.219094     -3.292950      3.764502
  C      -5.111472     -2.231666      4.673373
  C      -4.784978     -0.864407      4.147156
  O      -5.119582     -0.515486      3.017103
  N      -4.070410     -0.009163      4.977425
  C      -3.070483     -0.422584      5.762440
  C      -5.346377     -2.465289      6.034479
  C      -1.657739      8.295355     -0.117173
  C      -1.523868      8.409397      1.408258
  C      -2.812359      8.077175      2.118611
  C      -3.775584      9.065492      2.362786
  C      -5.001477      8.741804      2.950163
  C      -5.285938      7.423191      3.300814
  C      -4.324025      6.424788      3.094209
  C      -4.682794      5.007157      3.452628
  O      -5.757876      4.531374      3.094804
  N      -3.778439      4.261902      4.185897
  C      -2.697286      4.750194      4.801738
  C      -3.097938      6.760600      2.504356
  C      -9.902335     -3.397583      5.517372
  C      -8.847504     -2.972961      4.484433
  C      -9.075247     -1.574196      3.969400
  C     -10.013804     -1.326243      2.956976
  C     -10.275426     -0.023539      2.528886
  C      -9.614157      1.053520      3.116086
  C      -8.649615      0.824021      4.105980
  C      -7.967361      1.995172      4.749034
  O      -8.573297      3.069959      4.876269
  N      -6.652617      1.775333      5.126138
  C      -6.203098      2.560350      6.073601
  C      -8.384913     -0.487339      4.515626
  H      -4.119699     -5.204806      8.314140
  H      -3.869862     -3.471501      8.615376
  H      -4.771889     -4.460000      9.792067
  H      -6.608434     -4.804306      8.114601
  H      -6.357240     -3.081003      8.422552
  H      -5.984878     -5.801671      5.940566
  H      -5.601105     -5.401108      3.519832
  H      -5.081573     -3.087254      2.703393
  H      -2.864441     -1.470397      6.032648
  H      -5.320148     -1.626852      6.734731
  H      -0.709034      8.540728     -0.616321
  H      -1.944586      7.274549     -0.408339
  H      -2.431520      8.979742     -0.493383
  H      -0.727366      7.733041      1.756221
  H      -1.214070      9.432747      1.672069
  H      -3.563654     10.100050      2.081252
  H      -5.742125      9.523351      3.129913
  H      -6.249349      7.150273      3.734011
  H      -2.414450      5.813313      4.846909
  H      -2.356799      5.979587      2.313023
  H     -10.912777     -3.376093      5.079808
  H      -9.899229     -2.716535      6.382682
  H      -9.708125     -4.417175      5.884508
  H      -8.859062     -3.682155      3.640670
  H      -7.848962     -3.036359      4.940624
  H     -10.542874     -2.165504      2.497585
  H     -11.002993      0.151501      1.733990
  H      -9.820476      2.079351      2.811927
  H      -6.918601      3.147016      6.679729
  H      -7.631110     -0.654217      5.287981
  N      -2.966848      1.769955      3.224183
  H      -2.913667      2.539904      2.554218
  H      -3.421242      0.965225      2.779710
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.794389124504
  N      -2.321079      0.594295      6.132119
  Mo     -3.323622      2.139908      5.108783
  N      -4.913588      2.716982      6.382341
  C      -4.626992      3.614093      7.505312
  C      -3.689332      2.960545      8.510822
  N      -2.392168      2.660225      7.900468
  C      -1.747186      1.422138      8.331332
  C      -1.280115      0.586062      7.124487
  C      -1.511685      3.822460      7.774698
  C      -0.957750      3.992393      6.347238
  N      -2.024131      3.785353      5.401350
  H      -0.364231      1.018553      6.691020
  H      -1.045025     -0.443262      7.444990
  H      -0.890956      1.617959      9.004297
  H      -2.482272      0.829427      8.893586
  H      -0.516869      4.998210      6.239485
  H      -0.161197      3.257550      6.154229
  H      -2.093183      4.722688      8.021247
  H      -0.673547      3.766693      8.494603
  H      -5.566303      3.887975      8.013732
  H      -4.184982      4.554842      7.131169
  H      -4.141091      2.014854      8.839711
  H      -3.584682      3.612528      9.401453
  C      -4.610952     -4.316361      8.727939
  C      -5.907969     -3.996810      7.971951
  C      -5.663633     -3.760200      6.504491
  C      -5.708626     -4.814227      5.581839
  C      -5.475773     -4.587468      4.222993
  C      -5.183292     -3.304475      3.765760
  C      -5.098373     -2.243208      4.676833
  C      -4.781888     -0.872515      4.155971
  O      -5.113239     -0.524161      3.024420
  N      -4.077431     -0.013973      4.991250
  C      -3.079089     -0.424640      5.779971
  C      -5.348044     -2.479488      6.035062
  C      -1.648547      8.287089     -0.125386
  C      -1.515757      8.398534      1.400392
  C      -2.805496      8.069034      2.109256
  C      -3.766994      9.059195      2.352438
  C      -4.993493      8.738067      2.939592
  C      -5.280346      7.420340      3.291157
  C      -4.320304      6.419960      3.085129
  C      -4.681353      5.003455      3.445929
  O      -5.756529      4.529228      3.087311
  N      -3.778906      4.257818      4.181440
  C      -2.696116      4.745059      4.794138
  C      -3.093435      6.753281      2.495485
  C      -9.829085     -3.414873      5.491323
  C      -8.820343     -2.961448      4.426833
  C      -9.079650     -1.555307      3.949868
  C     -10.059524     -1.296131      2.979719
  C     -10.351457      0.012770      2.589648
  C      -9.678500      1.084622      3.173481
  C      -8.674125      0.845055      4.121377
  C      -7.983038      2.011050      4.762190
  O      -8.582154      3.089027      4.894238
  N      -6.666218      1.785865      5.133009
  C      -6.210707      2.573408      6.075626
  C      -8.379322     -0.472493      4.492500
  H      -4.134729     -5.222147      8.325211
  H      -3.891241     -3.489387      8.632688
  H      -4.805237     -4.481574      9.797297
  H      -6.621091     -4.825419      8.097619
  H      -6.376503     -3.102552      8.411134
  H      -5.953518     -5.820482      5.931647
  H      -5.540194     -5.415996      3.515942
  H      -5.032573     -3.097023      2.706165
  H      -2.872091     -1.471817      6.051616
  H      -5.337389     -1.641544      6.736097
  H      -0.698735      8.530714     -0.623184
  H      -1.938164      7.267443     -0.418806
  H      -2.420233      8.974422     -0.501138
  H      -0.721315      7.719300      1.747900
  H      -1.202899      9.420639      1.666446
  H      -3.552954     10.093290      2.070771
  H      -5.732685      9.521085      3.118752
  H      -6.244177      7.149571      3.724561
  H      -2.409236      5.807380      4.833330
  H      -2.353459      5.970968      2.305103
  H     -10.856182     -3.394783      5.095116
  H      -9.796089     -2.750918      6.368125
  H      -9.612350     -4.438563      5.830267
  H      -8.859977     -3.653751      3.570340
  H      -7.804454     -3.024450      4.842021
  H     -10.598267     -2.131508      2.524095
  H     -11.112237      0.196639      1.827708
  H      -9.907479      2.115373      2.899931
  H      -6.922347      3.167730      6.678613
  H      -7.594723     -0.647362      5.231838
  N      -2.969965      1.756479      3.236158
  H      -2.909567      2.524216      2.564105
  H      -3.428580      0.952160      2.794373
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.794636428159
  N      -2.329116      0.599648      6.140794
  Mo     -3.328296      2.141471      5.107274
  N      -4.920406      2.718743      6.376821
  C      -4.635052      3.620752      7.496305
  C      -3.699994      2.973123      8.508051
  N      -2.400118      2.670181      7.904478
  C      -1.758350      1.432317      8.339553
  C      -1.290124      0.593773      7.135262
  C      -1.519077      3.830610      7.776380
  C      -0.963665      3.996106      6.348308
  N      -2.029620      3.787626      5.402410
  H      -0.373038      1.024180      6.701649
  H      -1.055248     -0.434701      7.459517
  H      -0.903142      1.628070      9.014166
  H      -2.495394      0.841384      8.900614
  H      -0.521831      5.001052      6.237152
  H      -0.167404      3.259819      6.158096
  H      -2.101355      4.732090      8.018003
  H      -0.683051      3.776114      8.499103
  H      -5.575163      3.897555      8.002359
  H      -4.191537      4.559722      7.119702
  H      -4.152409      2.028981      8.840663
  H      -3.598176      3.629752      9.395820
  C      -4.651143     -4.319888      8.731484
  C      -5.933901     -4.005051      7.949730
  C      -5.663097     -3.768372      6.486110
  C      -5.687726     -4.823334      5.563735
  C      -5.431197     -4.598177      4.208294
  C      -5.138080     -3.314536      3.753997
  C      -5.075148     -2.252088      4.665638
  C      -4.766949     -0.880278      4.147345
  O      -5.095468     -0.532972      3.013835
  N      -4.072765     -0.016973      4.985862
  C      -3.079195     -0.422844      5.782886
  C      -5.345241     -2.487245      6.020740
  C      -1.615847      8.288874     -0.120745
  C      -1.494267      8.394087      1.406192
  C      -2.790051      8.067478      2.105023
  C      -3.751576      9.059328      2.341500
  C      -4.982067      8.740378      2.921284
  C      -5.272980      7.423534      3.272444
  C      -4.313290      6.421183      3.072514
  C      -4.677813      5.005707      3.434866
  O      -5.753199      4.534037      3.074094
  N      -3.780298      4.260113      4.176989
  C      -2.697877      4.746441      4.789273
  C      -3.082207      6.752494      2.490094
  C      -9.753109     -3.434051      5.504511
  C      -8.806642     -2.967237      4.390726
  C      -9.093764     -1.556011      3.947116
  C     -10.117922     -1.290148      3.025618
  C     -10.436730      0.022001      2.667731
  C      -9.746491      1.090388      3.237789
  C      -8.700309      0.845971      4.138800
  C      -7.999003      2.010161      4.768650
  O      -8.591502      3.092261      4.900502
  N      -6.678743      1.784802      5.133729
  C      -6.217918      2.577437      6.070193
  C      -8.377293     -0.475279      4.475594
  H      -4.164119     -5.223405      8.337390
  H      -3.932398     -3.490481      8.650060
  H      -4.865979     -4.484659      9.797239
  H      -6.646241     -4.836324      8.062904
  H      -6.414542     -3.112351      8.378892
  H      -5.933551     -5.830155      5.910345
  H      -5.476604     -5.428858      3.501897
  H      -4.968743     -3.108401      2.696228
  H      -2.870253     -1.468858      6.056605
  H      -5.348850     -1.648281      6.720542
  H      -0.661358      8.530889     -0.610213
  H      -1.907690      7.271679     -0.421096
  H      -2.381919      8.981109     -0.499486
  H      -0.704957      7.710187      1.756866
  H      -1.178230      9.413716      1.679041
  H      -3.533884     10.093061      2.061119
  H      -5.721010      9.524787      3.095539
  H      -6.239502      7.154899      3.701050
  H      -2.408564      5.808338      4.824330
  H      -2.341911      5.969095      2.305123
  H     -10.801353     -3.409827      5.168388
  H      -9.668325     -2.782156      6.386247
  H      -9.517017     -4.461330      5.816780
  H      -8.892445     -3.648189      3.528402
  H      -7.769628     -3.033257      4.748313
  H     -10.670637     -2.123657      2.583204
  H     -11.232119      0.210802      1.942723
  H      -9.995383      2.123739      2.989967
  H      -6.927063      3.179961      6.667983
  H      -7.557946     -0.655772      5.174737
  N      -2.971004      1.755924      3.236307
  H      -2.907403      2.523344      2.564091
  H      -3.429332      0.949551      2.797345
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.794911273030
  N      -2.340706      0.604620      6.147606
  Mo     -3.335580      2.144522      5.104433
  N      -4.930232      2.722917      6.369941
  C      -4.648472      3.627651      7.488154
  C      -3.717691      2.983077      8.505714
  N      -2.415043      2.678529      7.908964
  C      -1.776520      1.440676      8.347291
  C      -1.305031      0.600795      7.145421
  C      -1.532979      3.837363      7.780405
  C      -0.972119      3.997577      6.353596
  N      -2.035412      3.788657      5.404775
  H      -0.386473      1.030235      6.713598
  H      -1.070625     -0.426810      7.472644
  H      -0.923153      1.635823      9.024660
  H      -2.516114      0.850647      8.905988
  H      -0.528042      5.001296      6.240485
  H      -0.176492      3.259302      6.168339
  H      -2.116187      4.739965      8.015362
  H      -0.700460      3.785436      8.507336
  H      -5.590183      3.906257      7.990327
  H      -4.202851      4.565747      7.111538
  H      -4.171389      2.039886      8.839594
  H      -3.619509      3.642266      9.392139
  C      -4.703003     -4.312722      8.727910
  C      -5.971992     -4.014382      7.917237
  C      -5.672223     -3.777362      6.458596
  C      -5.672462     -4.832623      5.536598
  C      -5.388092     -4.608421      4.185916
  C      -5.094446     -3.323969      3.735712
  C      -5.057448     -2.260479      4.647874
  C      -4.755345     -0.886126      4.134322
  O      -5.084758     -0.537169      3.001218
  N      -4.072170     -0.018587      4.977257
  C      -3.083524     -0.420617      5.783161
  C      -5.351956     -2.495212      5.998439
  C      -1.581928      8.289904     -0.119858
  C      -1.467565      8.387854      1.407954
  C      -2.768413      8.066340      2.099838
  C      -3.727415      9.061518      2.331219
  C      -4.961627      8.746991      2.905256
  C      -5.258703      7.431643      3.256112
  C      -4.301683      6.425851      3.061438
  C      -4.672916      5.012620      3.425635
  O      -5.747916      4.543577      3.060553
  N      -3.781157      4.265083      4.173570
  C      -2.699154      4.748489      4.787629
  C      -3.067048      6.752741      2.484183
  C      -9.642880     -3.454009      5.535027
  C      -8.781065     -2.973843      4.359980
  C      -9.103015     -1.559279      3.951213
  C     -10.175661     -1.292686      3.087792
  C     -10.523242      0.020320      2.760959
  C      -9.814752      1.088334      3.308407
  C      -8.724039      0.844535      4.154928
  C      -8.012154      2.010102      4.768800
  O      -8.598799      3.096142      4.899605
  N      -6.689825      1.784886      5.128042
  C      -6.227467      2.581606      6.060666
  C      -8.371483     -0.477370      4.457394
  H      -4.196730     -5.210280      8.344716
  H      -3.992407     -3.474889      8.661549
  H      -4.939770     -4.478229      9.789110
  H      -6.676811     -4.853877      8.017036
  H      -6.472880     -3.126753      8.333849
  H      -5.920068     -5.840051      5.878989
  H      -5.411225     -5.440493      3.480237
  H      -4.904788     -3.118810      2.680882
  H      -2.874916     -1.465574      6.060615
  H      -5.372872     -1.655434      6.697019
  H      -0.623653      8.528746     -0.603314
  H      -1.878225      7.276122     -0.426447
  H      -2.341735      8.988255     -0.499903
  H      -0.684316      7.697821      1.760145
  H      -1.146002      9.404017      1.686899
  H      -3.504579     10.094253      2.051511
  H      -5.698646      9.533902      3.075555
  H      -6.227795      7.166805      3.680984
  H      -2.406846      5.809590      4.822574
  H      -2.328814      5.966983      2.302637
  H     -10.713165     -3.427984      5.278274
  H      -9.491923     -2.811951      6.414833
  H      -9.382920     -4.484547      5.817385
  H      -8.924641     -3.646190      3.498641
  H      -7.721554     -3.039143      4.642507
  H     -10.742595     -2.127249      2.665736
  H     -11.355948      0.209770      2.079596
  H     -10.084388      2.122155      3.085813
  H      -6.936700      3.188632      6.652900
  H      -7.516210     -0.657904      5.110347
  N      -2.972646      1.759742      3.235833
  H      -2.906444      2.525669      2.561702
  H      -3.431529      0.952464      2.798380
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795164369314
  N      -2.356518      0.611022      6.144481
  Mo     -3.345086      2.150454      5.090702
  N      -4.941605      2.725941      6.353385
  C      -4.665790      3.631460      7.472209
  C      -3.742393      2.987637      8.497233
  N      -2.435554      2.682160      7.911182
  C      -1.802830      1.442294      8.349416
  C      -1.326343      0.604663      7.148028
  C      -1.551520      3.838588      7.785828
  C      -0.983580      3.996692      6.361168
  N      -2.043043      3.790305      5.407573
  H      -0.405023      1.033328      6.721352
  H      -1.094194     -0.423374      7.475143
  H      -0.952874      1.632671      9.032470
  H      -2.547133      0.851934      8.901292
  H      -0.536614      4.999173      6.248812
  H      -0.188681      3.256519      6.179936
  H      -2.135419      4.742144      8.014940
  H      -0.723615      3.787164      8.517854
  H      -5.609923      3.912103      7.968694
  H      -4.216102      4.568696      7.098358
  H      -4.198434      2.045237      8.830095
  H      -3.650803      3.648491      9.383203
  C      -4.790174     -4.282054      8.718662
  C      -6.039212     -4.008920      7.868388
  C      -5.700755     -3.775823      6.416735
  C      -5.676465     -4.833196      5.497710
  C      -5.359659     -4.613634      4.152673
  C      -5.060960     -3.329818      3.705196
  C      -5.047063     -2.264000      4.616368
  C      -4.746281     -0.888565      4.106410
  O      -5.072599     -0.538923      2.971937
  N      -4.071974     -0.017034      4.951842
  C      -3.091558     -0.416110      5.770034
  C      -5.370241     -2.494932      5.961337
  C      -1.527692      8.299451     -0.107097
  C      -1.428534      8.389451      1.421986
  C      -2.737862      8.072466      2.100493
  C      -3.696274      9.070612      2.321537
  C      -4.936759      8.759782      2.884175
  C      -5.240681      7.445677      3.234063
  C      -4.284842      6.436749      3.049608
  C      -4.664813      5.025564      3.413633
  O      -5.740648      4.561109      3.044542
  N      -3.781305      4.274754      4.168973
  C      -2.700424      4.753318      4.788158
  C      -3.044020      6.759916      2.483282
  C      -9.463541     -3.476865      5.606358
  C      -8.734536     -2.993280      4.344736
  C      -9.103427     -1.579190      3.971371
  C     -10.231781     -1.322464      3.181254
  C     -10.614212     -0.012511      2.882356
  C      -9.888503      1.061558      3.393085
  C      -8.747448      0.828846      4.172372
  C      -8.026395      2.001347      4.760590
  O      -8.609708      3.090707      4.886253
  N      -6.700790      1.781180      5.112208
  C      -6.238664      2.582462      6.041087
  C      -8.358302     -0.489548      4.440348
  H      -4.258365     -5.172415      8.353347
  H      -4.091045     -3.432991      8.670790
  H      -5.057158     -4.445557      9.773119
  H      -6.733406     -4.859456      7.950994
  H      -6.568106     -3.127705      8.264259
  H      -5.931741     -5.839741      5.836152
  H      -5.362099     -5.448213      3.448834
  H      -4.851574     -3.128661      2.652726
  H      -2.886581     -1.460166      6.053742
  H      -5.406938     -1.652679      6.656411
  H      -0.563167      8.536243     -0.579289
  H      -1.826100      7.288914     -0.422129
  H      -2.279802      9.003771     -0.492179
  H      -0.652862      7.693119      1.779573
  H      -1.102785      9.402142      1.708925
  H      -3.467714     10.102528      2.042951
  H      -5.673304      9.548877      3.046462
  H      -6.214312      7.184085      3.650674
  H      -2.404811      5.813333      4.826178
  H      -2.306310      5.972031      2.308895
  H     -10.555393     -3.453157      5.469292
  H      -9.217574     -2.834757      6.464406
  H      -9.170355     -4.507872      5.857844
  H      -8.962747     -3.665618      3.502060
  H      -7.651447     -3.054435      4.514832
  H     -10.812045     -2.163708      2.791940
  H     -11.489208      0.169172      2.255164
  H     -10.184166      2.092818      3.194856
  H      -6.949141      3.192693      6.627889
  H      -7.461490     -0.661525      5.034653
  N      -2.979862      1.771722      3.222381
  H      -2.911335      2.536470      2.547134
  H      -3.438209      0.963040      2.786583
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795373880455
  N      -2.350090      0.614435      6.154953
  Mo     -3.340035      2.149493      5.095009
  N      -4.940983      2.721364      6.353951
  C      -4.671031      3.629630      7.472262
  C      -3.749308      2.989607      8.501068
  N      -2.439562      2.687539      7.920293
  C      -1.804029      1.449826      8.360189
  C      -1.321974      0.612404      7.160599
  C      -1.558653      3.846487      7.794253
  C      -0.987166      4.002607      6.371361
  N      -2.043291      3.791956      5.414847
  H      -0.401323      1.044323      6.736092
  H      -1.087547     -0.414757      7.488397
  H      -0.956007      1.643056      9.044683
  H      -2.547945      0.857894      8.911300
  H      -0.542322      5.006020      6.258776
  H      -0.189971      3.264336      6.193686
  H      -2.145382      4.748822      8.019929
  H      -0.731714      3.800384      8.527617
  H      -5.617481      3.908450      7.964689
  H      -4.223166      4.567597      7.098109
  H      -4.203611      2.046290      8.833572
  H      -3.663412      3.652199      9.386323
  C      -4.820205     -4.276836      8.719046
  C      -6.057445     -4.012484      7.848782
  C      -5.695265     -3.783476      6.403212
  C      -5.653732     -4.843744      5.487924
  C      -5.309609     -4.627698      4.149877
  C      -5.003237     -3.344133      3.704749
  C      -5.012431     -2.274888      4.611231
  C      -4.716588     -0.897415      4.102099
  O      -5.040780     -0.549990      2.966343
  N      -4.055106     -0.022471      4.952226
  C      -3.077579     -0.416075      5.776715
  C      -5.358757     -2.502656      5.950090
  C      -1.527415      8.293126     -0.116289
  C      -1.425223      8.380769      1.412756
  C      -2.734259      8.064932      2.093047
  C      -3.692523      9.063570      2.312085
  C      -4.933392      8.754031      2.874983
  C      -5.237613      7.440582      3.227361
  C      -4.281659      6.431526      3.045647
  C      -4.661956      5.021306      3.412251
  O      -5.736481      4.554208      3.041597
  N      -3.779293      4.272941      4.171228
  C      -2.700425      4.753589      4.793278
  C      -3.040856      6.753287      2.478657
  C      -9.430551     -3.481374      5.594797
  C      -8.755166     -2.988766      4.307637
  C      -9.131393     -1.568989      3.965446
  C     -10.282573     -1.301271      3.213109
  C     -10.670396      0.012272      2.940575
  C      -9.924611      1.078062      3.437956
  C      -8.761602      0.834900      4.181617
  C      -8.023077      2.003161      4.759391
  O      -8.595741      3.098162      4.881823
  N      -6.698338      1.773611      5.109459
  C      -6.236509      2.575290      6.037987
  C      -8.370158     -0.486620      4.425599
  H      -4.278110     -5.165892      8.365015
  H      -4.125110     -3.424005      8.679368
  H      -5.102760     -4.439183      9.769198
  H      -6.748978     -4.865912      7.923670
  H      -6.595928     -3.131968      8.233168
  H      -5.915244     -5.849928      5.824305
  H      -5.297617     -5.464485      3.449032
  H      -4.774034     -3.145235      2.657271
  H      -2.869354     -1.458979      6.062300
  H      -5.410339     -1.657762      6.641253
  H      -0.563330      8.528587     -0.590102
  H      -1.827998      7.283720     -0.431311
  H      -2.278585      8.999001     -0.499413
  H      -0.650597      7.682843      1.768480
  H      -1.097780      9.392434      1.699886
  H      -3.463864     10.094714      2.031133
  H      -5.670062      9.543315      3.035355
  H      -6.211425      7.179669      3.644027
  H      -2.405768      5.813827      4.832250
  H      -2.303629      5.964990      2.305569
  H     -10.526915     -3.445926      5.507003
  H      -9.139615     -2.852151      6.449805
  H      -9.135999     -4.517984      5.819509
  H      -9.025315     -3.650430      3.468216
  H      -7.666379     -3.058785      4.429635
  H     -10.876592     -2.136585      2.832131
  H     -11.563124      0.202827      2.342181
  H     -10.221035      2.111345      3.258322
  H      -6.948410      3.185928      6.621882
  H      -7.458512     -0.665289      4.994334
  N      -2.969687      1.775207      3.226760
  H      -2.904871      2.539689      2.550020
  H      -3.427420      0.967684      2.788983
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795541955470
  N      -2.353957      0.618181      6.157657
  Mo     -3.343177      2.149876      5.091481
  N      -4.945202      2.717094      6.349472
  C      -4.677342      3.626866      7.467373
  C      -3.759305      2.988048      8.500542
  N      -2.447032      2.687767      7.925996
  C      -1.811613      1.449998      8.364972
  C      -1.326957      0.615113      7.164629
  C      -1.567278      3.847558      7.800922
  C      -0.994361      4.003896      6.378700
  N      -2.049021      3.792683      5.420623
  H      -0.406361      1.048886      6.742395
  H      -1.092188     -0.412678      7.489733
  H      -0.965323      1.642341      9.051444
  H      -2.556305      0.856584      8.913278
  H      -0.550256      5.007690      6.266410
  H      -0.196323      3.266409      6.201789
  H      -2.155181      4.749370      8.025279
  H      -0.741162      3.802761      8.535103
  H      -5.624875      3.907456      7.956416
  H      -4.227701      4.563592      7.092686
  H      -4.213926      2.044604      8.832100
  H      -3.678803      3.652163      9.385130
  C      -4.863574     -4.257498      8.721215
  C      -6.085569     -4.015804      7.823855
  C      -5.697637     -3.788834      6.384834
  C      -5.632847     -4.851512      5.474270
  C      -5.266410     -4.637523      4.141960
  C      -4.960986     -3.353299      3.697894
  C      -4.995299     -2.281513      4.599752
  C      -4.704039     -0.902368      4.092137
  O      -5.028609     -0.556560      2.956080
  N      -4.049228     -0.024438      4.943611
  C      -3.075727     -0.414421      5.774742
  C      -5.362915     -2.507657      5.932901
  C      -1.505869      8.284349     -0.110870
  C      -1.412754      8.372901      1.418732
  C      -2.726184      8.058857      2.091160
  C      -3.686830      9.057856      2.298934
  C      -4.931386      8.749836      2.854444
  C      -5.237072      7.437524      3.210308
  C      -4.279122      6.428352      3.039752
  C      -4.661473      5.019292      3.408537
  O      -5.734818      4.551329      3.035642
  N      -3.781857      4.272854      4.172576
  C      -2.704431      4.754220      4.797657
  C      -3.034527      6.748504      2.480290
  C      -9.337252     -3.476910      5.602383
  C      -8.749853     -2.984606      4.272934
  C      -9.145734     -1.563029      3.961262
  C     -10.326234     -1.292785      3.256792
  C     -10.732623      0.022405      3.015599
  C      -9.973762      1.086337      3.495786
  C      -8.782958      0.840782      4.193906
  C      -8.031223      2.007396      4.758494
  O      -8.594072      3.107846      4.874474
  N      -6.707548      1.769594      5.107864
  C      -6.241450      2.570606      6.034503
  C      -8.375168     -0.481606      4.407276
  H      -4.300860     -5.139554      8.383033
  H      -4.181265     -3.394751      8.692833
  H      -5.165855     -4.419862      9.765732
  H      -6.765537     -4.878730      7.887250
  H      -6.645397     -3.142078      8.192008
  H      -5.893290     -5.858137      5.809567
  H      -5.234757     -5.476182      3.444828
  H      -4.711336     -3.157014      2.655291
  H      -2.866642     -1.456519      6.063199
  H      -5.431372     -1.660587      6.619476
  H      -0.538742      8.519179     -0.578882
  H      -1.804998      7.274622     -0.427075
  H      -2.254458      8.990441     -0.498956
  H      -0.641087      7.674211      1.779603
  H      -1.086002      9.384650      1.706854
  H      -3.457126     10.088012      2.014967
  H      -5.669775      9.539331      3.006040
  H      -6.213701      7.177532      3.621033
  H      -2.410081      5.814454      4.836723
  H      -2.295451      5.959751      2.315879
  H     -10.436461     -3.433393      5.591293
  H      -8.982902     -2.851810      6.436405
  H      -9.034880     -4.515449      5.803523
  H      -9.080817     -3.643217      3.453457
  H      -7.654442     -3.059949      4.319649
  H     -10.929732     -2.127121      2.889013
  H     -11.648733      0.214701      2.454350
  H     -10.281573      2.120424      3.339923
  H      -6.951725      3.183082      6.619134
  H      -7.442289     -0.660529      4.940986
  N      -2.967107      1.779508      3.222940
  H      -2.903475      2.543736      2.546200
  H      -3.419775      0.970196      2.783387
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795639720832
  N      -2.341759      0.612571      6.140652
  Mo     -3.336374      2.145069      5.081512
  N      -4.933154      2.696480      6.347976
  C      -4.666178      3.598547      7.472752
  C      -3.750079      2.951780      8.503182
  N      -2.436460      2.661000      7.929518
  C      -1.796379      1.421577      8.355059
  C      -1.311763      0.599671      7.145267
  C      -1.560268      3.824809      7.811201
  C      -0.992004      3.994297      6.388998
  N      -2.047469      3.787635      5.430787
  H      -0.393588      1.040267      6.726361
  H      -1.075297     -0.431540      7.455968
  H      -0.950574      1.609101      9.042488
  H      -2.538959      0.820862      8.898296
  H      -0.551275      5.000548      6.284442
  H      -0.192342      3.261086      6.203548
  H      -2.148926      4.723023      8.045756
  H      -0.730595      3.776862      8.540523
  H      -5.614184      3.877463      7.960649
  H      -4.215245      4.536344      7.103288
  H      -4.203162      2.004612      8.825264
  H      -3.676543      3.609958      9.392500
  C      -4.896483     -4.173678      8.756559
  C      -6.110418     -3.983329      7.837490
  C      -5.710496     -3.772017      6.399081
  C      -5.636586     -4.845724      5.501966
  C      -5.261287     -4.645915      4.170795
  C      -4.952788     -3.365708      3.714289
  C      -4.996402     -2.282804      4.601482
  C      -4.699783     -0.906499      4.082510
  O      -5.024417     -0.569184      2.944334
  N      -4.039015     -0.026921      4.926746
  C      -3.066222     -0.417701      5.757418
  C      -5.374461     -2.495217      5.933627
  C      -1.532586      8.273128     -0.106641
  C      -1.434746      8.368855      1.422458
  C      -2.745474      8.052006      2.099606
  C      -3.711345      9.047797      2.301399
  C      -4.954966      8.737132      2.858617
  C      -5.254509      7.424841      3.221380
  C      -4.291278      6.419569      3.057601
  C      -4.668657      5.009811      3.428373
  O      -5.742827      4.537928      3.061729
  N      -3.783465      4.266500      4.187837
  C      -2.707731      4.751033      4.817825
  C      -3.047770      6.742160      2.496865
  C      -9.263476     -3.445548      5.592987
  C      -8.750371     -2.976720      4.225309
  C      -9.145550     -1.552221      3.925200
  C     -10.329309     -1.272872      3.230641
  C     -10.734134      0.045848      3.003950
  C      -9.968333      1.103382      3.485337
  C      -8.774850      0.848055      4.175001
  C      -8.013282      2.010098      4.742313
  O      -8.567083      3.114564      4.853427
  N      -6.693250      1.758687      5.095612
  C      -6.229836      2.546588      6.033531
  C      -8.371468     -0.476814      4.377436
  H      -4.303529     -5.046015      8.445089
  H      -4.239098     -3.292912      8.724219
  H      -5.210440     -4.326608      9.798985
  H      -6.766992     -4.863875      7.903229
  H      -6.700648     -3.120005      8.181373
  H      -5.897246     -5.849291      5.847563
  H      -5.223610     -5.492025      3.483444
  H      -4.691003     -3.183196      2.673297
  H      -2.859368     -1.459748      6.049673
  H      -5.448045     -1.639047      6.608347
  H      -0.567959      8.510803     -0.579071
  H      -1.826945      7.259925     -0.416217
  H      -2.286181      8.973277     -0.495540
  H      -0.659362      7.674922      1.784184
  H      -1.112481      9.383892      1.703365
  H      -3.487188     10.077402      2.010505
  H      -5.697423      9.524099      3.005140
  H      -6.230670      7.161717      3.632039
  H      -2.420319      5.812552      4.864698
  H      -2.305136      5.955369      2.337183
  H     -10.358869     -3.379520      5.648223
  H      -8.849337     -2.816655      6.397189
  H      -8.968834     -4.487396      5.788047
  H      -9.145205     -3.639401      3.438147
  H      -7.654928     -3.072856      4.203855
  H     -10.937682     -2.101895      2.859079
  H     -11.653785      0.244731      2.451582
  H     -10.272653      2.139447      3.340098
  H      -6.941119      3.148711      6.628539
  H      -7.437055     -0.660022      4.909108
  N      -2.968378      1.788860      3.205660
  H      -2.913959      2.556822      2.532953
  H      -3.419662      0.982489      2.761419
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795693789047
  N      -2.355455      0.608489      6.158378
  Mo     -3.339491      2.138376      5.086205
  N      -4.944492      2.704394      6.340022
  C      -4.674820      3.611664      7.460534
  C      -3.763258      2.969637      8.497581
  N      -2.448673      2.671262      7.929756
  C      -1.813445      1.433463      8.368329
  C      -1.328724      0.600681      7.166524
  C      -1.569759      3.832309      7.807749
  C      -0.993444      3.989252      6.386979
  N      -2.045639      3.780032      5.425240
  H      -0.407425      1.034502      6.746253
  H      -1.096131     -0.429149      7.486908
  H      -0.968309      1.625136      9.056307
  H      -2.558587      0.839332      8.915208
  H      -0.547991      4.992803      6.276921
  H      -0.195942      3.251085      6.211126
  H      -2.158234      4.733730      8.032195
  H      -0.744803      3.787344      8.543331
  H      -5.623139      3.896884      7.945389
  H      -4.220212      4.545811      7.085809
  H      -4.220281      2.025351      8.823144
  H      -3.689532      3.631814      9.384216
  C      -4.913857     -4.195178      8.754743
  C      -6.118780     -4.009716      7.822902
  C      -5.705391     -3.793054      6.389408
  C      -5.607871     -4.865351      5.492466
  C      -5.216308     -4.660856      4.166458
  C      -4.916448     -3.377565      3.714390
  C      -4.984363     -2.295692      4.602909
  C      -4.697935     -0.916398      4.090591
  O      -5.016565     -0.579222      2.950420
  N      -4.049542     -0.033194      4.941938
  C      -3.080225     -0.422766      5.777955
  C      -5.377034     -2.512642      5.930304
  C      -1.521657      8.277808     -0.110539
  C      -1.425731      8.366502      1.419121
  C      -2.736812      8.046100      2.092815
  C      -3.703372      9.040322      2.298081
  C      -4.947031      8.726849      2.852833
  C      -5.246093      7.413249      3.209852
  C      -4.282026      6.409152      3.042373
  C      -4.657806      4.998163      3.409722
  O      -5.727776      4.525334      3.034877
  N      -3.775746      4.255268      4.172786
  C      -2.701910      4.740866      4.803005
  C      -3.038191      6.734731      2.484073
  C      -9.186220     -3.444156      5.566585
  C      -8.731621     -2.950765      4.185603
  C      -9.157727     -1.527504      3.919622
  C     -10.368944     -1.252594      3.269802
  C     -10.798874      0.064426      3.078007
  C     -10.030168      1.125262      3.549946
  C      -8.809869      0.874199      4.193927
  C      -8.042846      2.033908      4.754523
  O      -8.591006      3.141730      4.872565
  N      -6.718753      1.776536      5.095986
  C      -6.243108      2.566021      6.026594
  C      -8.381958     -0.448659      4.361390
  H      -4.312181     -5.063880      8.449773
  H      -4.259948     -3.310291      8.729527
  H      -5.237870     -4.350397      9.794265
  H      -6.772323     -4.893415      7.881052
  H      -6.716696     -3.149713      8.162488
  H      -5.860079     -5.872110      5.834769
  H      -5.158732     -5.506928      3.479608
  H      -4.639195     -3.192809      2.675718
  H      -2.874043     -1.463837      6.073026
  H      -5.468341     -1.658152      6.605405
  H      -0.556817      8.518005     -0.580732
  H      -1.815466      7.266042     -0.425971
  H      -2.275285      8.979638     -0.496326
  H      -0.650152      7.671220      1.777760
  H      -1.104155      9.380322      1.706185
  H      -3.479404     10.071304      2.012342
  H      -5.689734      9.512883      3.002465
  H      -6.222131      7.148266      3.619069
  H      -2.412900      5.802369      4.843641
  H      -2.294751      5.949343      2.322124
  H     -10.281439     -3.398481      5.663672
  H      -8.754125     -2.818674      6.361236
  H      -8.866195     -4.482922      5.739234
  H      -9.147562     -3.609029      3.406170
  H      -7.636384     -3.031457      4.120951
  H     -10.979436     -2.083918      2.906245
  H     -11.741080      0.259341      2.561880
  H     -10.352536      2.160522      3.432713
  H      -6.947373      3.178239      6.620333
  H      -7.427423     -0.628192      4.857319
  N      -2.959004      1.763297      3.217068
  H      -2.883031      2.529147      2.545557
  H      -3.409188      0.954629      2.774783
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795743391312
  N      -2.354777      0.606324      6.150508
  Mo     -3.340400      2.137238      5.082410
  N      -4.941238      2.702767      6.342548
  C      -4.667827      3.608995      7.463143
  C      -3.753971      2.965782      8.497170
  N      -2.440816      2.667205      7.926671
  C      -1.805594      1.427891      8.360498
  C      -1.325626      0.596502      7.155986
  C      -1.561223      3.827143      7.802355
  C      -0.990187      3.985732      6.379705
  N      -2.044991      3.778135      5.420901
  H      -0.405358      1.030177      6.733424
  H      -1.092771     -0.434015      7.474346
  H      -0.957775      1.617242      9.045744
  H      -2.549251      0.833791      8.909161
  H      -0.544438      4.989066      6.269434
  H      -0.194016      3.246972      6.200502
  H      -2.147397      4.729022      8.031239
  H      -0.733112      3.779571      8.534207
  H      -5.614597      3.895065      7.950259
  H      -4.213153      4.542754      7.087950
  H      -4.210684      2.021234      8.822286
  H      -3.678338      3.626682      9.384469
  C      -4.884437     -4.182587      8.766282
  C      -6.098552     -4.006112      7.845316
  C      -5.700295     -3.788748      6.407728
  C      -5.609633     -4.861335      5.510753
  C      -5.231687     -4.656427      4.181083
  C      -4.937347     -3.373120      3.725512
  C      -4.997858     -2.290885      4.613608
  C      -4.713669     -0.912756      4.097175
  O      -5.037889     -0.577050      2.958521
  N      -4.058082     -0.029979      4.944008
  C      -3.085765     -0.422424      5.775189
  C      -5.379131     -2.507864      5.944378
  C      -1.526810      8.279616     -0.102171
  C      -1.433169      8.370919      1.427674
  C      -2.744078      8.047253      2.099301
  C      -3.712446      9.039560      2.305183
  C      -4.955803      8.723411      2.858599
  C      -5.252996      7.408798      3.213432
  C      -4.287336      6.406467      3.044487
  C      -4.660081      4.993775      3.408550
  O      -5.728437      4.519417      3.031259
  N      -3.776489      4.251576      4.170560
  C      -2.703059      4.738528      4.800232
  C      -3.043358      6.734872      2.488273
  C      -9.228662     -3.444375      5.552403
  C      -8.738166     -2.950290      4.184647
  C      -9.154227     -1.526772      3.909331
  C     -10.350221     -1.248252      3.233555
  C     -10.773260      0.069757      3.035576
  C     -10.011455      1.128430      3.523630
  C      -8.803414      0.873544      4.189611
  C      -8.039068      2.030933      4.758118
  O      -8.589103      3.136904      4.879145
  N      -6.717098      1.774513      5.103458
  C      -6.240238      2.562932      6.034391
  C      -8.383120     -0.450592      4.366382
  H      -4.280007     -5.048116      8.458377
  H      -4.236469     -3.293885      8.733216
  H      -5.197698     -4.338091      9.808840
  H      -6.745677     -4.893713      7.912357
  H      -6.698086     -3.149041      8.189155
  H      -5.856571     -5.868429      5.856197
  H      -5.180678     -5.502769      3.493960
  H      -4.669376     -3.188625      2.684247
  H      -2.880474     -1.463834      6.069038
  H      -5.466996     -1.653284      6.619331
  H      -0.562255      8.522189     -0.571393
  H      -1.816861      7.266169     -0.416804
  H      -2.282658      8.978501     -0.489391
  H      -0.655585      7.678399      1.787676
  H      -1.115499      9.386369      1.714141
  H      -3.489939     10.071429      2.021458
  H      -5.699682      9.508120      3.009064
  H      -6.228869      7.141735      3.621484
  H      -2.415558      5.800527      4.840242
  H      -2.298193      5.950838      2.326520
  H     -10.325684     -3.401874      5.618812
  H      -8.821385     -2.817571      6.358099
  H      -8.910925     -4.481740      5.734723
  H      -9.136696     -3.607785      3.395864
  H      -7.642683     -3.031945      4.145504
  H     -10.955581     -2.077035      2.856000
  H     -11.704618      0.267363      2.500875
  H     -10.329051      2.164726      3.400549
  H      -6.942907      3.172574      6.632570
  H      -7.438386     -0.633240      4.880767
  N      -2.959759      1.760462      3.213631
  H      -2.897861      2.525490      2.538192
  H      -3.405685      0.948857      2.772087
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795784943884
  N      -2.348072      0.598656      6.139271
  Mo     -3.333006      2.133190      5.074834
  N      -4.932337      2.695537      6.339083
  C      -4.659136      3.597546      7.463042
  C      -3.745707      2.950478      8.494937
  N      -2.432129      2.654087      7.924562
  C      -1.797605      1.413001      8.352779
  C      -1.319224      0.585131      7.145155
  C      -1.552479      3.813598      7.802143
  C      -0.983048      3.977036      6.379337
  N      -2.037603      3.772200      5.419780
  H      -0.399013      1.019511      6.723287
  H      -1.086556     -0.446261      7.460502
  H      -0.948560      1.598678      9.037751
  H      -2.541171      0.817814      8.900608
  H      -0.537267      4.980709      6.272459
  H      -0.187032      3.238788      6.197315
  H      -2.137672      4.714917      8.035729
  H      -0.722588      3.763522      8.531941
  H      -5.606031      3.882419      7.950560
  H      -4.204031      4.532587      7.091530
  H      -4.202358      2.004458      8.815743
  H      -3.671589      3.607487      9.385268
  C      -4.886913     -4.125615      8.782699
  C      -6.103366     -3.983009      7.858873
  C      -5.707315     -3.775028      6.419212
  C      -5.619211     -4.852711      5.528205
  C      -5.242127     -4.655701      4.196831
  C      -4.945382     -3.375572      3.733948
  C      -5.003405     -2.288197      4.616057
  C      -4.715844     -0.913109      4.092808
  O      -5.038804     -0.580441      2.952853
  N      -4.057369     -0.030636      4.937335
  C      -3.085621     -0.426550      5.767521
  C      -5.384658     -2.496974      5.948083
  C      -1.545953      8.288778     -0.098894
  C      -1.446527      8.379534      1.430711
  C      -2.753886      8.050657      2.107155
  C      -3.724017      9.039769      2.319293
  C      -4.964673      8.718936      2.876372
  C      -5.257311      7.402609      3.228738
  C      -4.289669      6.403431      3.053654
  C      -4.657445      4.988402      3.413614
  O      -5.726145      4.512482      3.037967
  N      -3.769870      4.246217      4.171259
  C      -2.698324      4.733949      4.803687
  C      -3.048435      6.736582      2.493924
  C      -9.237342     -3.442149      5.550340
  C      -8.746454     -2.957048      4.179516
  C      -9.152109     -1.532164      3.899065
  C     -10.337808     -1.248713      3.207965
  C     -10.750966      0.070530      3.003302
  C      -9.989600      1.125781      3.498769
  C      -8.791158      0.866320      4.179893
  C      -8.028454      2.022714      4.753655
  O      -8.581920      3.126076      4.880592
  N      -6.704255      1.770697      5.093866
  C      -6.230580      2.555296      6.029582
  C      -8.380315     -0.459445      4.364512
  H      -4.266258     -4.983905      8.486671
  H      -4.255154     -3.225789      8.738985
  H      -5.198301     -4.273788      9.826783
  H      -6.733802     -4.881680      7.937673
  H      -6.718585     -3.132807      8.192467
  H      -5.867776     -5.857356      5.879504
  H      -5.193489     -5.505982      3.514302
  H      -4.678259     -3.197703      2.691507
  H      -2.884929     -1.468258      6.063663
  H      -5.470351     -1.638085      6.618360
  H      -0.584229      8.534996     -0.572024
  H      -1.833338      7.274574     -0.412568
  H      -2.305942      8.984868     -0.482682
  H      -0.665052      7.689723      1.787186
  H      -1.131665      9.395842      1.716367
  H      -3.505215     10.072902      2.037349
  H      -5.710070      9.501223      3.031587
  H      -6.231094      7.131741      3.639336
  H      -2.414269      5.796649      4.848939
  H      -2.302107      5.954961      2.327165
  H     -10.334100     -3.394011      5.616370
  H      -8.826865     -2.813622      6.354782
  H      -8.923840     -4.479903      5.736926
  H      -9.152295     -3.614825      3.393868
  H      -7.651956     -3.046161      4.136397
  H     -10.942594     -2.074429      2.823023
  H     -11.674458      0.271968      2.456781
  H     -10.300273      2.163021      3.369778
  H      -6.934966      3.160742      6.629959
  H      -7.443503     -0.645797      4.891336
  N      -2.962284      1.759293      3.203628
  H      -2.904931      2.525911      2.529363
  H      -3.412940      0.950581      2.762124
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795819399845
  N      -2.340440      0.592187      6.129188
  Mo     -3.326631      2.128418      5.066434
  N      -4.921987      2.688076      6.339579
  C      -4.645723      3.587876      7.464485
  C      -3.730810      2.938885      8.493686
  N      -2.417788      2.644115      7.921769
  C      -1.783162      1.401550      8.344188
  C      -1.309586      0.576035      7.132994
  C      -1.538619      3.803353      7.798954
  C      -0.974950      3.971387      6.374224
  N      -2.031228      3.767579      5.416618
  H      -0.390258      1.010625      6.709444
  H      -1.076473     -0.456166      7.445533
  H      -0.930983      1.584505      9.026031
  H      -2.524903      0.805694      8.893737
  H      -0.530635      4.975775      6.268690
  H      -0.178708      3.234346      6.187770
  H      -2.121982      4.704379      8.038984
  H      -0.704884      3.750341      8.524366
  H      -5.591330      3.873197      7.954258
  H      -4.190335      4.523101      7.093831
  H      -4.186695      1.991799      8.812441
  H      -3.656511      3.593497      9.385887
  C      -4.915727     -4.067059      8.800538
  C      -6.126526     -3.965687      7.863509
  C      -5.721467     -3.766148      6.425671
  C      -5.628500     -4.848249      5.540700
  C      -5.242707     -4.657858      4.210982
  C      -4.942593     -3.380090      3.743836
  C      -5.006017     -2.288264      4.620071
  C      -4.717159     -0.915729      4.091765
  O      -5.040221     -0.585220      2.951308
  N      -4.056534     -0.032062      4.933667
  C      -3.084482     -0.430162      5.763052
  C      -5.395447     -2.490142      5.950426
  C      -1.562066      8.295197     -0.091250
  C      -1.462751      8.386818      1.438336
  C      -2.768205      8.051120      2.114868
  C      -3.742439      9.035547      2.329272
  C      -4.981349      8.708289      2.886250
  C      -5.268252      7.390087      3.236194
  C      -4.296430      6.395537      3.058746
  C      -4.657568      4.978099      3.415618
  O      -5.723205      4.497154      3.037784
  N      -3.765306      4.238105      4.170436
  C      -2.695909      4.728953      4.803922
  C      -3.056880      6.735120      2.499308
  C      -9.224365     -3.440883      5.542063
  C      -8.746685     -2.958785      4.165918
  C      -9.148308     -1.532126      3.888458
  C     -10.326618     -1.243519      3.186908
  C     -10.735118      0.077207      2.983398
  C      -9.975577      1.128852      3.488495
  C      -8.783873      0.864549      4.179739
  C      -8.021690      2.018211      4.759127
  O      -8.575785      3.120769      4.891448
  N      -6.697337      1.766978      5.097196
  C      -6.220941      2.547407      6.034939
  C      -8.378600     -0.462656      4.365564
  H      -4.272319     -4.915046      8.523336
  H      -4.304115     -3.153790      8.749468
  H      -5.233599     -4.206973      9.843520
  H      -6.735850     -4.878142      7.949822
  H      -6.764820     -3.125893      8.180572
  H      -5.879875     -5.851135      5.895257
  H      -5.189813     -5.511842      3.533405
  H      -4.669274     -3.208113      2.702510
  H      -2.887444     -1.471454      6.062633
  H      -5.484896     -1.627492      6.615605
  H      -0.601878      8.546342     -0.564691
  H      -1.844120      7.279521     -0.404786
  H      -2.325940      8.987060     -0.474805
  H      -0.677497      7.701203      1.794497
  H      -1.153127      9.404665      1.723986
  H      -3.528231     10.070099      2.049133
  H      -5.729991      9.487026      3.043278
  H      -6.240609      7.114279      3.646747
  H      -2.417134      5.792908      4.852366
  H      -2.307262      5.957048      2.330793
  H     -10.320421     -3.393920      5.616210
  H      -8.808631     -2.810494      6.342434
  H      -8.907574     -4.477599      5.728468
  H      -9.165057     -3.614823      3.385541
  H      -7.653461     -3.052446      4.108064
  H     -10.929096     -2.066217      2.792336
  H     -11.652814      0.282457      2.428617
  H     -10.281883      2.166947      3.358343
  H      -6.923685      3.148795      6.641041
  H      -7.447306     -0.653076      4.900318
  N      -2.957460      1.755671      3.195307
  H      -2.903519      2.523509      2.521937
  H      -3.406373      0.946695      2.752870
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795840096244
  N      -2.337608      0.588306      6.129572
  Mo     -3.322502      2.124120      5.062949
  N      -4.916736      2.685816      6.339494
  C      -4.638022      3.586656      7.462892
  C      -3.723355      2.938628      8.493147
  N      -2.409750      2.642860      7.922987
  C      -1.776523      1.399557      8.344248
  C      -1.306106      0.572407      7.132784
  C      -1.530122      3.801081      7.797094
  C      -0.969445      3.968656      6.370646
  N      -2.026649      3.763646      5.414351
  H      -0.386673      1.005359      6.707610
  H      -1.073477     -0.459498      7.446449
  H      -0.922099      1.581338      9.023878
  H      -2.517847      0.805076      8.896038
  H      -0.525641      4.973167      6.263808
  H      -0.173087      3.231785      6.183470
  H      -2.111602      4.702895      8.039239
  H      -0.693931      3.747254      8.519833
  H      -5.582904      3.874183      7.953155
  H      -4.181560      4.520888      7.090836
  H      -4.179558      1.992085      8.813221
  H      -3.649346      3.594318      9.384716
  C      -4.929252     -4.038738      8.809665
  C      -6.137949     -3.964299      7.866550
  C      -5.729108     -3.767116      6.429318
  C      -5.631217     -4.850055      5.545856
  C      -5.239492     -4.661214      4.217258
  C      -4.939056     -3.383917      3.749823
  C      -5.008159     -2.290934      4.624574
  C      -4.717320     -0.918920      4.095752
  O      -5.040240     -0.588503      2.955288
  N      -4.057169     -0.033932      4.937377
  C      -3.085781     -0.432667      5.767988
  C      -5.403116     -2.491102      5.953749
  C      -1.570026      8.300660     -0.088595
  C      -1.471307      8.391175      1.441002
  C      -2.775593      8.049969      2.117194
  C      -3.752670      9.030918      2.334724
  C      -4.990238      8.698392      2.891621
  C      -5.272987      7.378458      3.238506
  C      -4.298244      6.387346      3.057943
  C      -4.654435      4.967963      3.411462
  O      -5.717932      4.483713      3.031991
  N      -3.760326      4.230307      4.166517
  C      -2.692586      4.723733      4.800835
  C      -3.060165      6.732064      2.498306
  C      -9.212081     -3.443666      5.527527
  C      -8.746674     -2.955635      4.149206
  C      -9.149152     -1.527075      3.880492
  C     -10.326263     -1.234350      3.178307
  C     -10.733903      0.087549      2.980307
  C      -9.974820      1.136119      3.492054
  C      -8.784383      0.867828      4.184347
  C      -8.022463      2.018579      4.768649
  O      -8.577461      3.120296      4.908919
  N      -6.696388      1.767449      5.100007
  C      -6.216740      2.546978      6.037098
  C      -8.379932     -0.460375      4.364496
  H      -4.271315     -4.878234      8.540974
  H      -4.332196     -3.116311      8.753718
  H      -5.249274     -4.175327      9.852577
  H      -6.731910     -4.886404      7.957252
  H      -6.791706     -3.133304      8.175482
  H      -5.882225     -5.852642      5.900767
  H      -5.181306     -5.516233      3.541592
  H      -4.661002     -3.213132      2.709538
  H      -2.891797     -1.473645      6.070804
  H      -5.495575     -1.627755      6.617888
  H      -0.610619      8.555722     -0.561651
  H      -1.848451      7.284340     -0.403226
  H      -2.336322      8.990108     -0.471645
  H      -0.683489      7.708195      1.796613
  H      -1.165203      9.409716      1.727861
  H      -3.541710     10.066797      2.057050
  H      -5.741221      9.474424      3.051044
  H      -6.244249      7.098815      3.649147
  H      -2.416176      5.788234      4.849180
  H      -2.308392      5.956665      2.327026
  H     -10.308383     -3.403081      5.608737
  H      -8.794269     -2.813883      6.326911
  H      -8.887930     -4.479183      5.708923
  H      -9.172647     -3.607193      3.369489
  H      -7.653789     -3.049582      4.079696
  H     -10.927942     -2.054868      2.778123
  H     -11.650067      0.296068      2.424180
  H     -10.280219      2.174985      3.365634
  H      -6.918393      3.149420      6.643743
  H      -7.449091     -0.654467      4.898904
  N      -2.958205      1.747910      3.191533
  H      -2.902946      2.515113      2.518259
  H      -3.405141      0.936829      2.750831
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795853113597
  N      -2.335550      0.588070      6.132168
  Mo     -3.320668      2.122775      5.062781
  N      -4.912141      2.683988      6.343418
  C      -4.631168      3.586692      7.464836
  C      -3.714993      2.940737      8.495085
  N      -2.401916      2.644445      7.924529
  C      -1.769045      1.401001      8.345266
  C      -1.302157      0.572404      7.133302
  C      -1.522580      3.802316      7.796204
  C      -0.966731      3.970975      6.367801
  N      -2.026050      3.764208      5.414298
  H      -0.383192      1.004414      6.705813
  H      -1.069501     -0.459419      7.447469
  H      -0.912558      1.582626      9.022461
  H      -2.509533      0.807483      8.899375
  H      -0.524745      4.976201      6.259560
  H      -0.169667      3.235452      6.178410
  H      -2.102834      4.704140      8.041176
  H      -0.683722      3.747548      8.515689
  H      -5.574959      3.874981      7.956815
  H      -4.175197      4.520439      7.090726
  H      -4.170599      1.994823      8.818092
  H      -3.639819      3.598647      9.385022
  C      -4.954601     -4.024459      8.814948
  C      -6.155961     -3.963161      7.861068
  C      -5.735961     -3.767625      6.426796
  C      -5.631961     -4.850787      5.544524
  C      -5.231270     -4.662821      4.218209
  C      -4.929213     -3.385560      3.751832
  C      -5.004713     -2.292385      4.625918
  C      -4.713829     -0.920431      4.098050
  O      -5.035174     -0.590316      2.956931
  N      -4.055073     -0.034705      4.940185
  C      -3.084049     -0.432885      5.771703
  C      -5.406934     -2.491934      5.952944
  C      -1.573764      8.298373     -0.088889
  C      -1.476928      8.389281      1.440720
  C      -2.781295      8.046964      2.116162
  C      -3.759404      9.026804      2.333629
  C      -4.996593      8.692734      2.890332
  C      -5.277911      7.372587      3.237223
  C      -4.302118      6.382595      3.056792
  C      -4.656296      4.963025      3.411156
  O      -5.717998      4.476095      3.030754
  N      -3.760708      4.227454      4.166763
  C      -2.693177      4.722904      4.800243
  C      -3.064605      6.728748      2.496960
  C      -9.197726     -3.448321      5.514156
  C      -8.742803     -2.954289      4.135103
  C      -9.146758     -1.524295      3.875455
  C     -10.326122     -1.228582      3.178113
  C     -10.735521      0.094373      2.987738
  C      -9.976243      1.140669      3.503912
  C      -8.783729      0.869362      4.192032
  C      -8.022020      2.017220      4.781184
  O      -8.576937      3.118523      4.926761
  N      -6.695608      1.764644      5.109117
  C      -6.212951      2.544707      6.044572
  C      -8.377249     -0.459582      4.363109
  H      -4.288603     -4.859787      8.553533
  H      -4.364519     -3.097419      8.760196
  H      -5.282387     -4.159334      9.855717
  H      -6.743040     -4.889952      7.949203
  H      -6.819506     -3.136777      8.161319
  H      -5.885238     -5.853286      5.898123
  H      -5.167863     -5.518406      3.543524
  H      -4.645115     -3.214814      2.712862
  H      -2.890980     -1.473651      6.075739
  H      -5.503001     -1.628530      6.616147
  H      -0.614021      8.554193     -0.560855
  H      -1.851109      7.281894     -0.403743
  H      -2.340017      8.987129     -0.473184
  H      -0.688843      7.707324      1.797553
  H      -1.171769      9.408061      1.727698
  H      -3.549484     10.062868      2.056099
  H      -5.748481      9.467858      3.049668
  H      -6.248784      7.092058      3.648079
  H      -2.418076      5.787779      4.847511
  H      -2.312055      5.954299      2.325468
  H     -10.293650     -3.412039      5.602456
  H      -8.776077     -2.820080      6.312282
  H      -8.868968     -4.483172      5.689698
  H      -9.174880     -3.601419      3.355444
  H      -7.650332     -3.048243      4.056929
  H     -10.928396     -2.047778      2.775870
  H     -11.653294      0.305518      2.434669
  H     -10.283192      2.180268      3.383871
  H      -6.912905      3.147115      6.652544
  H      -7.444666     -0.656503      4.893345
  N      -2.958321      1.745521      3.191617
  H      -2.907343      2.512101      2.516996
  H      -3.404889      0.933021      2.752606
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795864328426
  N      -2.333185      0.587375      6.138032
  Mo     -3.319061      2.119846      5.064751
  N      -4.906870      2.683997      6.348975
  C      -4.622806      3.589855      7.466962
  C      -3.704013      2.947051      8.497079
  N      -2.392247      2.648815      7.924520
  C      -1.758854      1.406243      8.346993
  C      -1.296615      0.573559      7.135867
  C      -1.513015      3.806269      7.791337
  C      -0.962431      3.973114      6.360469
  N      -2.024757      3.763255      5.410951
  H      -0.378648      1.003817      6.704510
  H      -1.063963     -0.457580      7.452151
  H      -0.899767      1.589492      9.020408
  H      -2.497745      0.814922      8.905567
  H      -0.522238      4.978811      6.248783
  H      -0.164840      3.238495      6.169811
  H      -2.091771      4.708642      8.037859
  H      -0.671034      3.751785      8.507176
  H      -5.565270      3.879366      7.960875
  H      -4.167927      4.522469      7.088816
  H      -4.158936      2.002649      8.825370
  H      -3.626162      3.608775      9.383971
  C      -4.963263     -4.025063      8.822394
  C      -6.162618     -3.967751      7.865401
  C      -5.738919     -3.771864      6.431945
  C      -5.633806     -4.854274      5.548804
  C      -5.229902     -4.665873      4.223337
  C      -4.926659     -3.388344      3.758422
  C      -5.003899     -2.295675      4.633338
  C      -4.712168     -0.923231      4.106690
  O      -5.032641     -0.593402      2.965133
  N      -4.053855     -0.037244      4.948809
  C      -3.081887     -0.434159      5.780015
  C      -5.408173     -2.495944      5.959662
  C      -1.580523      8.299204     -0.088056
  C      -1.485880      8.390182      1.441551
  C      -2.790035      8.044675      2.115829
  C      -3.770146      9.022439      2.334272
  C      -5.006638      8.685240      2.890686
  C      -5.285186      7.364160      3.236389
  C      -4.307463      6.376183      3.054780
  C      -4.658633      4.955843      3.408940
  O      -5.719686      4.466648      3.029908
  N      -3.761483      4.222717      4.164896
  C      -2.692849      4.720065      4.795676
  C      -3.070815      6.725365      2.494995
  C      -9.208845     -3.453786      5.491838
  C      -8.742709     -2.949017      4.120320
  C      -9.144937     -1.516956      3.867123
  C     -10.321783     -1.217002      3.167356
  C     -10.728929      0.107442      2.980559
  C      -9.970613      1.150480      3.504739
  C      -8.781202      0.874757      4.196430
  C      -8.019927      2.018929      4.793441
  O      -8.575689      3.119229      4.945172
  N      -6.693746      1.763396      5.119597
  C      -6.208522      2.544435      6.053426
  C      -8.376503     -0.455238      4.361965
  H      -4.294995     -4.858470      8.560947
  H      -4.376461     -3.095916      8.768709
  H      -5.293135     -4.160872      9.862418
  H      -6.747116     -4.896500      7.951157
  H      -6.829753     -3.143533      8.163445
  H      -5.888352     -5.856949      5.901042
  H      -5.164870     -5.521075      3.548249
  H      -4.640188     -3.216361      2.720218
  H      -2.889378     -1.474805      6.085262
  H      -5.504158     -1.633256      6.623759
  H      -0.620675      8.557300     -0.558709
  H      -1.855216      7.282035     -0.403388
  H      -2.347741      8.986323     -0.473492
  H      -0.696539      7.710202      1.799532
  H      -1.183412      9.409752      1.728886
  H      -3.562242     10.059225      2.057875
  H      -5.760180      9.458674      3.050827
  H      -6.255447      7.081468      3.647333
  H      -2.417655      5.784995      4.839996
  H      -2.316550      5.952618      2.322573
  H     -10.305636     -3.420877      5.571205
  H      -8.794752     -2.829960      6.297222
  H      -8.879287     -4.489334      5.662912
  H      -9.168000     -3.589907      3.332052
  H      -7.649359     -3.042437      4.050966
  H     -10.923372     -2.034195      2.760001
  H     -11.643761      0.322432      2.424208
  H     -10.275677      2.190854      3.387613
  H      -6.907317      3.147627      6.662117
  H      -7.445851     -0.656035      4.894087
  N      -2.959516      1.738334      3.194043
  H      -2.907995      2.503078      2.517731
  H      -3.405056      0.923658      2.757675
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795872516076
  N      -2.331678      0.586644      6.139308
  Mo     -3.317604      2.118329      5.064351
  N      -4.902810      2.681867      6.351399
  C      -4.617709      3.588794      7.468301
  C      -3.697311      2.947795      8.498217
  N      -2.385932      2.649112      7.925020
  C      -1.752618      1.406346      8.346853
  C      -1.293248      0.572662      7.135172
  C      -1.506825      3.806296      7.789557
  C      -0.959978      3.973402      6.357171
  N      -2.024501      3.762716      5.410207
  H      -0.375895      1.002421      6.701911
  H      -1.060708     -0.458546      7.451431
  H      -0.892079      1.589330      9.018501
  H      -2.490845      0.815775      8.907156
  H      -0.520842      4.979430      6.244214
  H      -0.162278      3.239375      6.164761
  H      -2.084565      4.708767      8.038106
  H      -0.662655      3.751303      8.502760
  H      -5.559788      3.878070      7.963134
  H      -4.163856      4.521197      7.088529
  H      -4.151702      2.004011      8.829053
  H      -3.618654      3.611548      9.383612
  C      -4.972283     -4.013773      8.828269
  C      -6.168545     -3.961625      7.867323
  C      -5.740882     -3.768409      6.434612
  C      -5.634933     -4.852107      5.553486
  C      -5.229338     -4.665985      4.228207
  C      -4.925280     -3.389311      3.761417
  C      -5.002572     -2.295414      4.634773
  C      -4.709641     -0.923628      4.107212
  O      -5.029542     -0.594676      2.965215
  N      -4.051594     -0.038146      4.949537
  C      -3.079747     -0.434993      5.780801
  C      -5.408239     -2.493562      5.960811
  C      -1.585299      8.299269     -0.087815
  C      -1.490533      8.390394      1.441769
  C      -2.794240      8.044012      2.116521
  C      -3.774545      9.021207      2.336323
  C      -5.010482      8.683114      2.893453
  C      -5.288147      7.361742      3.238636
  C      -4.310179      6.374278      3.055659
  C      -4.660354      4.953731      3.409907
  O      -5.721344      4.463839      3.031509
  N      -3.762396      4.221278      4.165402
  C      -2.693049      4.719021      4.795037
  C      -3.074215      6.724347      2.495006
  C      -9.217250     -3.460100      5.478507
  C      -8.741588     -2.949864      4.112290
  C      -9.142056     -1.516991      3.862057
  C     -10.317920     -1.214807      3.161673
  C     -10.724188      0.110398      2.977529
  C      -9.966353      1.151691      3.506073
  C      -8.777834      0.873601      4.198549
  C      -8.016887      2.015531      4.800794
  O      -8.574243      3.113917      4.958505
  N      -6.690300      1.759360      5.124337
  C      -6.204582      2.541122      6.057684
  C      -8.373572     -0.456918      4.360179
  H      -4.301067     -4.845520      8.569467
  H      -4.388715     -3.082580      8.775013
  H      -5.305066     -4.149289      9.867344
  H      -6.751064     -4.891613      7.952344
  H      -6.838861     -3.138519      8.160988
  H      -5.890574     -5.854098      5.906909
  H      -5.163908     -5.522150      3.554479
  H      -4.637678     -3.218593      2.723236
  H      -2.887912     -1.475863      6.085657
  H      -5.504202     -1.629911      6.623476
  H      -0.625646      8.557928     -0.558548
  H      -1.859386      7.281920     -0.403003
  H      -2.352841      8.985947     -0.473412
  H      -0.700718      7.711074      1.799938
  H      -1.188819      9.410259      1.728835
  H      -3.567229     10.058240      2.060467
  H      -5.764249      9.456066      3.054636
  H      -6.257927      7.078493      3.650272
  H      -2.417651      5.783940      4.838498
  H      -2.319808      5.952099      2.321330
  H     -10.314288     -3.426841      5.551357
  H      -8.807468     -2.839627      6.288776
  H      -8.889779     -4.496543      5.647227
  H      -9.161566     -3.587478      3.318496
  H      -7.647868     -3.043351      4.050857
  H     -10.919464     -2.030892      2.752012
  H     -11.638013      0.327527      2.420311
  H     -10.271312      2.192536      3.391730
  H      -6.903091      3.143800      6.667131
  H      -7.443420     -0.659684      4.892649
  N      -2.961936      1.737134      3.192920
  H      -2.913915      2.501320      2.515582
  H      -3.408657      0.921762      2.758544
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795879682773
  N      -2.329689      0.586253      6.141569
  Mo     -3.315704      2.116612      5.064108
  N      -4.897834      2.680705      6.354454
  C      -4.611457      3.588519      7.470418
  C      -3.689168      2.949496      8.499914
  N      -2.378386      2.650251      7.925608
  C      -1.744866      1.407596      8.347120
  C      -1.288935      0.572456      7.135098
  C      -1.499420      3.807035      7.786977
  C      -0.956497      3.973237      6.352868
  N      -2.023469      3.761627      5.408746
  H      -0.372449      1.001494      6.699311
  H      -1.056430     -0.458655      7.451516
  H      -0.882615      1.590697      9.016504
  H      -2.482051      0.818047      8.909840
  H      -0.518072      4.979309      6.237885
  H      -0.159140      3.239227      6.158986
  H      -2.076021      4.709822      8.037114
  H      -0.652918      3.751955      8.497446
  H      -5.553119      3.877628      7.966059
  H      -4.158653      4.520616      7.088739
  H      -4.142903      2.006298      8.833321
  H      -3.609642      3.615180      9.383814
  C      -4.981458     -4.005802      8.834512
  C      -6.175147     -3.956795      7.870448
  C      -5.744603     -3.765342      6.438211
  C      -5.639520     -4.850101      5.558318
  C      -5.232166     -4.665936      4.233481
  C      -4.925319     -3.390278      3.765681
  C      -5.001426     -2.295263      4.637711
  C      -4.706936     -0.924099      4.109166
  O      -5.025629     -0.596013      2.966521
  N      -4.048784     -0.039220      4.951382
  C      -3.076991     -0.435739      5.782934
  C      -5.408740     -2.491485      5.963431
  C      -1.592299      8.299337     -0.088037
  C      -1.496924      8.391676      1.441469
  C      -2.799791      8.043767      2.117030
  C      -3.780727      9.019951      2.338067
  C      -5.015849      8.680555      2.896158
  C      -5.291919      7.358819      3.241167
  C      -4.313267      6.372273      3.056867
  C      -4.662018      4.951422      3.411404
  O      -5.723217      4.460844      3.034126
  N      -3.762944      4.219619      4.165935
  C      -2.692668      4.717578      4.793824
  C      -3.078182      6.723684      2.495235
  C      -9.229016     -3.467079      5.462565
  C      -8.739092     -2.950120      4.103558
  C      -9.137818     -1.516596      3.856016
  C     -10.311995     -1.212091      3.154000
  C     -10.716938      0.113734      2.972465
  C      -9.959847      1.153214      3.505713
  C      -8.773020      0.872821      4.199918
  C      -8.013006      2.012651      4.808177
  O      -8.572759      3.108461      4.972780
  N      -6.685767      1.756685      5.129431
  C      -6.199678      2.538649      6.062802
  C      -8.369667     -0.458208      4.358316
  H      -4.307684     -4.836188      8.577836
  H      -4.400259     -3.073054      8.782561
  H      -5.316765     -4.141870      9.872666
  H      -6.756593     -4.887592      7.954640
  H      -6.847630     -3.134229      8.160943
  H      -5.897333     -5.851353      5.912380
  H      -5.167778     -5.522822      3.560493
  H      -4.636789     -3.221056      2.727592
  H      -2.886071     -1.476740      6.087813
  H      -5.504152     -1.626835      6.624943
  H      -0.633247      8.559095     -0.559310
  H      -1.864949      7.281341     -0.402407
  H      -2.360973      8.984682     -0.473814
  H      -0.705954      7.713772      1.799847
  H      -1.196853      9.412284      1.727611
  H      -3.574563     10.057289      2.062474
  H      -5.770172      9.452703      3.058316
  H      -6.261031      7.074568      3.653612
  H      -2.416977      5.782484      4.836243
  H      -2.323213      5.952238      2.320450
  H     -10.326455     -3.432104      5.525786
  H      -8.825854     -2.851443      6.279988
  H      -8.905250     -4.505115      5.628689
  H      -9.150156     -3.584588      3.302451
  H      -7.644970     -3.042753      4.054162
  H     -10.913013     -2.026866      2.741076
  H     -11.629256      0.333019      2.413804
  H     -10.264334      2.194368      3.393831
  H      -6.897913      3.140113      6.673716
  H      -7.440834     -0.662705      4.892260
  N      -2.962964      1.735527      3.192521
  H      -2.916909      2.498913      2.514088
  H      -3.410867      0.919616      2.760029
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795885229469
  N      -2.327507      0.585267      6.142903
  Mo     -3.313421      2.114550      5.063332
  N      -4.893230      2.678802      6.356802
  C      -4.605738      3.586684      7.472568
  C      -3.682167      2.948805      8.501559
  N      -2.371631      2.649665      7.926828
  C      -1.737936      1.406896      8.347261
  C      -1.284854      0.571250      7.134534
  C      -1.492981      3.806168      7.785626
  C      -0.953323      3.971847      6.350138
  N      -2.022215      3.760001      5.408143
  H      -0.369093      0.999862      6.696776
  H      -1.052285     -0.459953      7.450569
  H      -0.874212      1.589709      9.014861
  H      -2.474192      0.817845      8.911759
  H      -0.515109      4.977827      6.233824
  H      -0.156575      3.237566      6.154823
  H      -2.068657      4.709166      8.037275
  H      -0.644506      3.751049      8.493807
  H      -5.547129      3.875644      7.968718
  H      -4.153611      4.518655      7.089759
  H      -4.135282      2.005673      8.836063
  H      -3.602579      3.615276      9.384876
  C      -4.990067     -3.993698      8.840987
  C      -6.181258     -3.949449      7.873907
  C      -5.748110     -3.760891      6.442071
  C      -5.643460     -4.847410      5.564253
  C      -5.234335     -4.665983      4.239694
  C      -4.924818     -3.391703      3.770048
  C      -5.000283     -2.295046      4.639902
  C      -4.703915     -0.924941      4.109763
  O      -5.021696     -0.597551      2.966672
  N      -4.045639     -0.040438      4.951896
  C      -3.074253     -0.436946      5.784053
  C      -5.409615     -2.488390      5.965412
  C      -1.601356      8.298611     -0.089567
  C      -1.503651      8.392376      1.439754
  C      -2.805070      8.043221      2.117465
  C      -3.786294      9.018562      2.340436
  C      -5.020266      8.678154      2.900426
  C      -5.294795      7.356139      3.245457
  C      -4.315736      6.370387      3.059235
  C      -4.663105      4.949205      3.413772
  O      -5.724581      4.458286      3.037393
  N      -3.762876      4.217643      4.166934
  C      -2.692175      4.715837      4.793744
  C      -3.081835      6.722846      2.495742
  C      -9.238840     -3.472650      5.445920
  C      -8.734991     -2.949924      4.094028
  C      -9.132826     -1.515944      3.848997
  C     -10.305874     -1.209454      3.145817
  C     -10.710876      0.116779      2.968207
  C      -9.954920      1.154832      3.505906
  C      -8.769075      0.872578      4.200867
  C      -8.010389      2.010551      4.814706
  O      -8.572481      3.103770      4.986689
  N      -6.681966      1.755292      5.132884
  C      -6.195206      2.536305      6.066899
  C      -8.365671     -0.458918      4.355885
  H      -4.313035     -4.822687      8.588186
  H      -4.411281     -3.059398      8.789187
  H      -5.327769     -4.129062      9.878469
  H      -6.761396     -4.881002      7.959061
  H      -6.855889     -3.127214      8.160587
  H      -5.903141     -5.847662      5.919756
  H      -5.170637     -5.524032      3.568198
  H      -4.634901     -3.224967      2.732021
  H      -2.884102     -1.478113      6.088667
  H      -5.505103     -1.622208      6.625045
  H      -0.643435      8.559266     -0.562567
  H      -1.873027      7.280029     -0.402658
  H      -2.371552      8.982582     -0.474589
  H      -0.711246      7.715837      1.797372
  H      -1.204790      9.413634      1.724571
  H      -3.581335     10.056117      2.064827
  H      -5.774871      9.449669      3.064069
  H      -6.263015      7.071023      3.659333
  H      -2.416744      5.780837      4.835767
  H      -2.326643      5.952022      2.319409
  H     -10.336723     -3.435883      5.499128
  H      -8.842949     -2.861436      6.270250
  H      -8.918596     -4.512018      5.610226
  H      -9.136941     -3.582009      3.286263
  H      -7.640374     -3.041288      4.056239
  H     -10.905972     -2.022975      2.729174
  H     -11.622413      0.337672      2.408959
  H     -10.259782      2.196159      3.397110
  H      -6.893046      3.136402      6.679628
  H      -7.437871     -0.664664      4.891076
  N      -2.963043      1.734427      3.191190
  H      -2.917895      2.497775      2.512675
  H      -3.412278      0.918558      2.759796
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795889057800
  N      -2.325860      0.585235      6.145213
  Mo     -3.311566      2.113032      5.062916
  N      -4.889659      2.678413      6.358697
  C      -4.601357      3.586578      7.474146
  C      -3.677186      2.949606      8.503061
  N      -2.366722      2.650526      7.928530
  C      -1.732794      1.407916      8.348480
  C      -1.281896      0.571457      7.135570
  C      -1.488453      3.806746      7.784667
  C      -0.950784      3.970874      6.348216
  N      -2.020768      3.758631      5.407509
  H      -0.366621      0.999400      6.696159
  H      -1.049285     -0.459657      7.451740
  H      -0.867887      1.590766      9.014557
  H      -2.468198      0.819406      8.914643
  H      -0.512213      4.976516      6.230411
  H      -0.154750      3.235910      6.152544
  H      -2.063652      4.710055      8.036377
  H      -0.638784      3.752455      8.491532
  H      -5.542552      3.875861      7.970395
  H      -4.149466      4.518307      7.090417
  H      -4.129817      2.006438      8.838145
  H      -3.597969      3.616510      9.386081
  C      -4.999507     -3.987969      8.845196
  C      -6.188241     -3.946405      7.875053
  C      -5.751931     -3.759316      6.443970
  C      -5.646442     -4.846795      5.567259
  C      -5.234031     -4.666842      4.243561
  C      -4.921983     -3.393361      3.773553
  C      -4.998332     -2.295820      4.642159
  C      -4.700822     -0.926262      4.111269
  O      -5.017720     -0.599207      2.967824
  N      -4.042896     -0.041403      4.953314
  C      -3.072031     -0.437419      5.786581
  C      -5.410936     -2.487556      5.967017
  C      -1.608431      8.296931     -0.091734
  C      -1.508844      8.392834      1.437378
  C      -2.808993      8.042630      2.116959
  C      -3.790721      9.017209      2.340969
  C      -5.023716      8.675960      2.902575
  C      -5.296789      7.353770      3.248085
  C      -4.317197      6.368757      3.060719
  C      -4.663417      4.947273      3.415222
  O      -5.725064      4.456127      3.039487
  N      -3.762238      4.215817      4.167308
  C      -2.691362      4.714343      4.793383
  C      -3.084196      6.722082      2.495827
  C      -9.242776     -3.477316      5.430827
  C      -8.730497     -2.948508      4.084342
  C      -9.129072     -1.514064      3.843430
  C     -10.303075     -1.206086      3.142497
  C     -10.709375      0.120251      2.970367
  C      -9.953693      1.157175      3.510625
  C      -8.766731      0.873594      4.202861
  C      -8.008783      2.010203      4.820064
  O      -8.572336      3.101661      4.997797
  N      -6.679274      1.755790      5.135601
  C      -6.191834      2.535655      6.070215
  C      -8.362183     -0.458178      4.353217
  H      -4.320053     -4.816094      8.595739
  H      -4.421740     -3.052931      8.794382
  H      -5.339830     -4.122903      9.881943
  H      -6.767809     -4.878328      7.960563
  H      -6.864267     -3.124257      8.159001
  H      -5.908027     -5.846433      5.923035
  H      -5.169869     -5.525504      3.572910
  H      -4.629850     -3.228271      2.735902
  H      -2.882370     -1.478577      6.091465
  H      -5.507436     -1.620491      6.625492
  H      -0.651568      8.558558     -0.566334
  H      -1.878798      7.277488     -0.403226
  H      -2.380352      8.979148     -0.476444
  H      -0.714948      7.717847      1.794661
  H      -1.211253      9.414897      1.720595
  H      -3.586957     10.054887      2.064900
  H      -5.778726      9.446914      3.067044
  H      -6.264303      7.067872      3.663077
  H      -2.416287      5.779447      4.835013
  H      -2.328585      5.951790      2.318765
  H     -10.340944     -3.439449      5.477739
  H      -8.851750     -2.870273      6.260492
  H      -8.924645     -4.517918      5.592306
  H      -9.125830     -3.578310      3.271500
  H      -7.635639     -3.038011      4.053747
  H     -10.902928     -2.018556      2.723452
  H     -11.621921      0.342196      2.413290
  H     -10.259689      2.198548      3.406056
  H      -6.889333      3.134630      6.684465
  H      -7.433660     -0.664778      4.886821
  N      -2.961623      1.732930      3.190691
  H      -2.916123      2.495986      2.511816
  H      -3.411513      0.917089      2.759839
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795891782910
  N      -2.324781      0.585584      6.146381
  Mo     -3.310399      2.112279      5.062296
  N      -4.887646      2.677490      6.359802
  C      -4.599021      3.585535      7.475345
  C      -3.674967      2.948712      8.504407
  N      -2.364155      2.650402      7.930834
  C      -1.729957      1.407759      8.349632
  C      -1.280205      0.571545      7.136142
  C      -1.486513      3.806675      7.785570
  C      -0.949876      3.970323      6.348664
  N      -2.020191      3.758108      5.408313
  H      -0.365132      0.999299      6.696084
  H      -1.047475     -0.459707      7.451840
  H      -0.864338      1.590291      9.014921
  H      -2.464779      0.819097      8.916433
  H      -0.510935      4.975763      6.230427
  H      -0.154224      3.235030      6.152667
  H      -2.061784      4.709960      8.037249
  H      -0.636224      3.753231      8.491784
  H      -5.540162      3.875129      7.971504
  H      -4.147026      4.517212      7.091558
  H      -4.127211      2.005146      8.838943
  H      -3.596830      3.615318      9.387795
  C      -5.006832     -3.982185      8.847801
  C      -6.193471     -3.942637      7.875024
  C      -5.754143     -3.757433      6.444672
  C      -5.647035     -4.845979      5.569338
  C      -5.231495     -4.667560      4.246357
  C      -4.918025     -3.394668      3.775674
  C      -4.996217     -2.296244      4.642897
  C      -4.698089     -0.927256      4.111200
  O      -5.014395     -0.600584      2.967482
  N      -4.040572     -0.041726      4.953086
  C      -3.070408     -0.437376      5.787505
  C      -5.411810     -2.486368      5.967152
  C      -1.614014      8.293806     -0.094847
  C      -1.511949      8.391302      1.434012
  C      -2.810920      8.041384      2.115966
  C      -3.792319      9.016035      2.341078
  C      -5.024505      8.675017      2.904603
  C      -5.297172      7.352958      3.250829
  C      -4.317843      6.367921      3.062401
  C      -4.663710      4.946384      3.416997
  O      -5.725464      4.455268      3.041599
  N      -3.761868      4.214788      4.168263
  C      -2.691297      4.713755      4.794568
  C      -3.085596      6.721015      2.495735
  C      -9.242060     -3.480317      5.419453
  C      -8.726637     -2.947203      4.075807
  C      -9.126704     -1.512381      3.838956
  C     -10.302809     -1.203559      3.141780
  C     -10.711385      0.122728      2.975328
  C      -9.955606      1.158949      3.516823
  C      -8.766492      0.874644      4.204936
  C      -8.008743      2.010331      4.823646
  O      -8.572674      3.101063      5.004859
  N      -6.678351      1.756318      5.136934
  C      -6.190136      2.534668      6.072321
  C      -8.359960     -0.457244      4.350408
  H      -4.326030     -4.810179      8.601511
  H      -4.429131     -3.047067      8.797224
  H      -5.349416     -4.115811      9.884025
  H      -6.773005     -4.874488      7.961346
  H      -6.870153     -3.120164      8.156477
  H      -5.909806     -5.845088      5.925663
  H      -5.166061     -5.526984      3.576830
  H      -4.623421     -3.231146      2.738497
  H      -2.880678     -1.478550      6.092257
  H      -5.509532     -1.618482      6.624403
  H      -0.658112      8.555370     -0.571380
  H      -1.884412      7.273978     -0.404836
  H      -2.386947      8.975184     -0.478812
  H      -0.717236      7.716964      1.790501
  H      -1.214245      9.413685      1.715748
  H      -3.588993     10.053574      2.064280
  H      -5.779243      9.446058      3.069913
  H      -6.264118      7.067141      3.667191
  H      -2.416960      5.779030      4.836411
  H      -2.330280      5.950632      2.318003
  H     -10.340510     -3.442337      5.463484
  H      -8.853459     -2.875756      6.251997
  H      -8.924427     -4.521451      5.578843
  H      -9.118934     -3.575251      3.260126
  H      -7.631444     -3.035280      4.047714
  H     -10.902723     -2.015322      2.721418
  H     -11.625841      0.345096      2.421545
  H     -10.263154      2.200260      3.416503
  H      -6.887292      3.132571      6.688012
  H      -7.430111     -0.664276      4.881367
  N      -2.959571      1.732779      3.189924
  H      -2.913225      2.496086      2.511399
  H      -3.409328      0.917107      2.758663
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795893864635
  N      -2.324350      0.586337      6.147380
  Mo     -3.309834      2.112073      5.061778
  N      -4.886551      2.677469      6.360107
  C      -4.597874      3.585685      7.475466
  C      -3.674085      2.949017      8.504873
  N      -2.362987      2.651177      7.932218
  C      -1.728528      1.408689      8.350545
  C      -1.279555      0.572262      7.136907
  C      -1.485895      3.807517      7.785833
  C      -0.949486      3.970385      6.348765
  N      -2.019715      3.758000      5.408380
  H      -0.364493      0.999632      6.696447
  H      -1.046867     -0.459008      7.452599
  H      -0.862382      1.591198      9.015170
  H      -2.462886      0.820056      8.917977
  H      -0.510145      4.975623      6.230102
  H      -0.154001      3.234830      6.153018
  H      -2.061511      4.710779      8.036761
  H      -0.635486      3.755200      8.491975
  H      -5.538961      3.875665      7.971523
  H      -4.145770      4.517292      7.091665
  H      -4.126079      2.005216      8.839057
  H      -3.596829      3.615470      9.388476
  C      -5.012791     -3.980909      8.849186
  C      -6.197870     -3.940933      7.874379
  C      -5.755719     -3.756929      6.444761
  C      -5.646468     -4.846073      5.570400
  C      -5.227835     -4.668607      4.248180
  C      -4.913871     -3.395932      3.777176
  C      -4.994337     -2.296969      4.643548
  C      -4.696149     -0.928232      4.111399
  O      -5.012138     -0.601992      2.967469
  N      -4.039275     -0.041789      4.953076
  C      -3.069596     -0.436898      5.788428
  C      -5.412569     -2.486179      5.967184
  C      -1.616086      8.291250     -0.096459
  C      -1.513130      8.390137      1.432248
  C      -2.811593      8.040544      2.115262
  C      -3.792862      9.015341      2.340630
  C      -5.024691      8.674567      2.905080
  C      -5.297255      7.352609      3.251825
  C      -4.318085      6.367459      3.063060
  C      -4.663860      4.945868      3.417603
  O      -5.725753      4.454852      3.042682
  N      -3.761497      4.214124      4.168263
  C      -2.691215      4.713522      4.794858
  C      -3.086090      6.720310      2.495667
  C      -9.239359     -3.483477      5.410764
  C      -8.723805     -2.945863      4.068924
  C      -9.125856     -1.510689      3.836511
  C     -10.304898     -1.201544      3.144492
  C     -10.715755      0.124596      2.983106
  C      -9.959200      1.160355      3.524438
  C      -8.767165      0.875762      4.207268
  C      -8.008780      2.010955      4.825669
  O      -8.572338      3.101751      5.008276
  N      -6.677936      1.757060      5.137420
  C      -6.189297      2.534411      6.073260
  C      -8.358536     -0.456042      4.347881
  H      -4.332380     -4.809727      8.604572
  H      -4.433808     -3.046554      8.799006
  H      -5.357226     -4.113349      9.884979
  H      -6.778335     -4.872179      7.960773
  H      -6.874168     -3.117663      8.154382
  H      -5.909940     -5.844904      5.926899
  H      -5.160504     -5.528544      3.579522
  H      -4.617058     -3.233266      2.740428
  H      -2.879595     -1.478031      6.093250
  H      -5.511547     -1.617899      6.623680
  H      -0.660618      8.552828     -0.573874
  H      -1.886240      7.270981     -0.405394
  H      -2.389683      8.971891     -0.480470
  H      -0.717947      7.716310      1.788744
  H      -1.215404      9.412840      1.712957
  H      -3.589702     10.052785      2.063306
  H      -5.779270      9.445751      3.070630
  H      -6.263996      7.066934      3.668806
  H      -2.417433      5.778919      4.836815
  H      -2.330849      5.949791      2.317941
  H     -10.337954     -3.446755      5.453831
  H      -8.852069     -2.880650      6.245088
  H      -8.920732     -4.524792      5.567817
  H      -9.114781     -3.571983      3.251196
  H      -7.628501     -3.032383      4.040879
  H     -10.905432     -2.012937      2.724248
  H     -11.632659      0.347073      2.433460
  H     -10.268254      2.201579      3.428063
  H      -6.886236      3.131609      6.689875
  H      -7.426398     -0.663337      4.874722
  N      -2.957797      1.732162      3.189591
  H      -2.910360      2.495420      2.511033
  H      -3.407526      0.916778      2.757792
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795895012845
  N      -2.323917      0.587554      6.147583
  Mo     -3.309554      2.112634      5.061259
  N      -4.885968      2.677060      6.360404
  C      -4.597443      3.585261      7.475750
  C      -3.673806      2.948756      8.505484
  N      -2.362263      2.651738      7.933754
  C      -1.727468      1.409256      8.351107
  C      -1.278985      0.573172      7.136948
  C      -1.485832      3.808341      7.786877
  C      -0.949682      3.971295      6.349691
  N      -2.019823      3.758849      5.409221
  H      -0.363920      1.000559      6.696452
  H      -1.046233     -0.458237      7.452213
  H      -0.860881      1.591551      9.015262
  H      -2.461409      0.820299      8.918785
  H      -0.510329      4.976549      6.231077
  H      -0.154049      3.235909      6.153840
  H      -2.061906      4.711377      8.037570
  H      -0.635244      3.756825      8.492875
  H      -5.538543      3.875307      7.971820
  H      -4.145387      4.516970      7.092183
  H      -4.125477      2.004646      8.839244
  H      -3.597540      3.615081      9.389333
  C      -5.015994     -3.981095      8.850033
  C      -6.200233     -3.938073      7.874207
  C      -5.756190     -3.755288      6.445066
  C      -5.645866     -4.845016      5.571591
  C      -5.225495     -4.668574      4.249749
  C      -4.911209     -3.396131      3.778171
  C      -4.992876     -2.296617      4.643745
  C      -4.694629     -0.928235      4.110910
  O      -5.010256     -0.602679      2.966677
  N      -4.038061     -0.041102      4.952202
  C      -3.068724     -0.435853      5.788109
  C      -5.412459     -2.484885      5.967074
  C      -1.617440      8.288287     -0.098469
  C      -1.513337      8.388051      1.430085
  C      -2.811425      8.039580      2.114343
  C      -3.791932      9.015054      2.340202
  C      -5.023527      8.675184      2.905714
  C      -5.296683      7.353491      3.253000
  C      -4.318239      6.367719      3.063824
  C      -4.664393      4.946308      3.418718
  O      -5.726386      4.455373      3.044203
  N      -3.761600      4.214410      4.168868
  C      -2.691684      4.714222      4.795987
  C      -3.086459      6.719653      2.495377
  C      -9.239494     -3.487191      5.403630
  C      -8.721894     -2.945664      4.064115
  C      -9.125256     -1.510233      3.835003
  C     -10.306518     -1.200971      3.146782
  C     -10.719166      0.125078      2.988997
  C      -9.962095      1.160502      3.530294
  C      -8.767940      0.875799      4.209397
  C      -8.008985      2.010709      4.827387
  O      -8.572126      3.101755      5.010368
  N      -6.677913      1.756819      5.137989
  C      -6.188951      2.533452      6.074185
  C      -8.357608     -0.455891      4.346257
  H      -4.337863     -4.811824      8.605713
  H      -4.434365     -3.048413      8.800106
  H      -5.361561     -4.112355      9.885563
  H      -6.782994     -4.867878      7.960315
  H      -6.874645     -3.113132      8.153677
  H      -5.909916     -5.843573      5.928454
  H      -5.157153     -5.529055      3.581839
  H      -4.613094     -3.234157      2.741678
  H      -2.878146     -1.477017      6.092507
  H      -5.511874     -1.616250      6.622944
  H      -0.662241      8.549125     -0.576811
  H      -1.888307      7.267966     -0.406532
  H      -2.391039      8.968966     -0.482347
  H      -0.718212      7.714087      1.786409
  H      -1.214758      9.410738      1.709932
  H      -3.588372     10.052274      2.062376
  H      -5.777465      9.446911      3.071641
  H      -6.263286      7.068545      3.670796
  H      -2.418516      5.779754      4.838282
  H      -2.331840      5.948614      2.317402
  H     -10.338342     -3.452272      5.444028
  H      -8.854842     -2.885488      6.240017
  H      -8.919626     -4.528326      5.559302
  H      -9.110846     -3.569802      3.243909
  H      -7.626355     -3.030985      4.037585
  H     -10.907471     -2.012167      2.726747
  H     -11.637810      0.347601      2.442246
  H     -10.272314      2.201665      3.436781
  H      -6.885732      3.129889      6.691721
  H      -7.423947     -0.663410      4.870140
  N      -2.956550      1.732909      3.189127
  H      -2.908388      2.496369      2.510835
  H      -3.405762      0.917675      2.756582
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795895338521
  N      -2.323885      0.588173      6.145191
  Mo     -3.309575      2.113262      5.059007
  N      -4.885336      2.677156      6.358991
  C      -4.596562      3.585313      7.474210
  C      -3.672671      2.948864      8.503880
  N      -2.361105      2.651985      7.932198
  C      -1.726289      1.409344      8.348796
  C      -1.278647      0.573278      7.134187
  C      -1.484829      3.808556      7.785063
  C      -0.949091      3.971600      6.347718
  N      -2.019468      3.759308      5.407502
  H      -0.363569      1.000451      6.693513
  H      -1.046121     -0.458280      7.449156
  H      -0.859149      1.591314      9.012347
  H      -2.459942      0.820410      8.916887
  H      -0.509740      4.976862      6.229088
  H      -0.153443      3.236303      6.151590
  H      -2.060907      4.711558      8.035864
  H      -0.633976      3.757176      8.490762
  H      -5.537485      3.875377      7.970662
  H      -4.144660      4.517068      7.090648
  H      -4.124245      2.004753      8.837741
  H      -3.596496      3.615278      9.387683
  C      -5.022571     -3.979060      8.852046
  C      -6.206343     -3.931160      7.875807
  C      -5.760941     -3.750736      6.446805
  C      -5.651428     -4.841607      5.574739
  C      -5.230105     -4.667373      4.252919
  C      -4.914255     -3.395837      3.779886
  C      -4.995070     -2.295175      4.644106
  C      -4.695495     -0.927743      4.109651
  O      -5.011220     -0.603137      2.965172
  N      -4.038439     -0.040220      4.950059
  C      -3.068998     -0.435013      5.785730
  C      -5.415309     -2.481327      5.967455
  C      -1.614858      8.290256     -0.095932
  C      -1.511847      8.389087      1.432735
  C      -2.810482      8.040611      2.115948
  C      -3.790811      9.016248      2.341976
  C      -5.022752      8.676376      2.906743
  C      -5.296432      7.354547      3.253167
  C      -4.318213      6.368594      3.063755
  C      -4.664561      4.947057      3.417933
  O      -5.726982      4.456524      3.044248
  N      -3.761487      4.214880      4.167489
  C      -2.691609      4.714727      4.794768
  C      -3.086105      6.720515      2.496001
  C      -9.233095     -3.494928      5.398592
  C      -8.715261     -2.948447      4.061150
  C      -9.121889     -1.513417      3.835615
  C     -10.305632     -1.205623      3.151095
  C     -10.721124      0.119874      2.995853
  C      -9.964405      1.156009      3.536302
  C      -8.768007      0.872763      4.212071
  C      -8.008960      2.008581      4.828419
  O      -8.572057      3.100074      5.009546
  N      -6.677672      1.755539      5.138089
  C      -6.188488      2.532624      6.073769
  C      -8.354900     -0.458283      4.346101
  H      -4.348472     -4.813001      8.607791
  H      -4.436862     -3.049032      8.801674
  H      -5.368931     -4.108293      9.887512
  H      -6.792874     -4.858559      7.961825
  H      -6.877445     -3.103409      8.154729
  H      -5.916942     -5.839413      5.932635
  H      -5.162312     -5.528785      3.586135
  H      -4.615567     -3.235294      2.743334
  H      -2.878224     -1.476164      6.090102
  H      -5.513873     -1.611837      6.622277
  H      -0.659218      8.551058     -0.573422
  H      -1.885859      7.270185     -0.404766
  H      -2.387940      8.971409     -0.480071
  H      -0.717172      7.714695      1.789329
  H      -1.213080      9.411527      1.713364
  H      -3.586786     10.053600      2.064944
  H      -5.776501      9.448251      3.072850
  H      -6.263281      7.069689      3.670469
  H      -2.418654      5.780296      4.837355
  H      -2.331583      5.949367      2.318017
  H     -10.332176     -3.464090      5.437075
  H      -8.851692     -2.893754      6.236978
  H      -8.909731     -4.535190      5.552347
  H      -9.102060     -3.570892      3.238618
  H      -7.619461     -3.031078      4.035426
  H     -10.906185     -2.017487      2.731789
  H     -11.641519      0.341364      2.451682
  H     -10.276593      2.196749      3.444634
  H      -6.885136      3.128488      6.692066
  H      -7.419337     -0.664845      4.866880
  N      -2.956996      1.733451      3.186838
  H      -2.908323      2.497039      2.508703
  H      -3.406558      0.918728      2.753873
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795879334998
  N      -2.316467      0.589984      6.141830
  Mo     -3.304865      2.111011      5.052237
  N      -4.878878      2.671762      6.355625
  C      -4.590452      3.580660      7.470062
  C      -3.664811      2.947320      8.500429
  N      -2.352166      2.653772      7.930079
  C      -1.714461      1.412463      8.344608
  C      -1.269415      0.576142      7.128853
  C      -1.479467      3.811998      7.779706
  C      -0.946386      3.974609      6.341192
  N      -2.017415      3.759527      5.402377
  H      -0.355446      1.003762      6.686379
  H      -1.035652     -0.455218      7.443501
  H      -0.844937      1.595658      9.004818
  H      -2.445214      0.822775      8.915699
  H      -0.509145      4.980624      6.220989
  H      -0.149364      3.240908      6.144681
  H      -2.057439      4.713891      8.030194
  H      -0.626908      3.764142      8.483691
  H      -5.531313      3.870004      7.967190
  H      -4.140338      4.512830      7.085657
  H      -4.113980      2.002408      8.835182
  H      -3.591319      3.614996      9.383526
  C      -5.028196     -3.976001      8.867557
  C      -6.207867     -3.917903      7.886726
  C      -5.755165     -3.745395      6.459068
  C      -5.640897     -4.841066      5.593860
  C      -5.213895     -4.674421      4.272999
  C      -4.897736     -3.405298      3.793693
  C      -4.983206     -2.299630      4.651111
  C      -4.684754     -0.934783      4.109664
  O      -4.999661     -0.616548      2.963150
  N      -4.029508     -0.042903      4.946333
  C      -3.059834     -0.434537      5.782957
  C      -5.407893     -2.478442      5.973852
  C      -1.614559      8.294477     -0.085766
  C      -1.517218      8.392400      1.443283
  C      -2.817274      8.040135      2.121815
  C      -3.800099      9.013460      2.347251
  C      -5.032647      8.670131      2.908620
  C      -5.304408      7.347132      3.252405
  C      -4.323892      6.363394      3.063209
  C      -4.667020      4.940529      3.415157
  O      -5.729793      4.448594      3.044694
  N      -3.761030      4.210008      4.162759
  C      -2.692840      4.713084      4.790623
  C      -3.091244      6.718730      2.498735
  C      -9.268235     -3.506941      5.366492
  C      -8.727042     -2.945452      4.044361
  C      -9.130644     -1.508364      3.828844
  C     -10.317644     -1.195587      3.152727
  C     -10.730936      0.131355      3.005054
  C      -9.968560      1.163464      3.545241
  C      -8.769163      0.875293      4.213383
  C      -8.003290      2.008514      4.826920
  O      -8.559580      3.105055      5.000764
  N      -6.673312      1.750441      5.136322
  C      -6.182452      2.525773      6.072535
  C      -8.358517     -0.457042      4.339325
  H      -4.363248     -4.817924      8.626468
  H      -4.432767     -3.052471      8.816490
  H      -5.379427     -4.098982      9.901979
  H      -6.803345     -4.839520      7.972184
  H      -6.872000     -3.083167      8.160920
  H      -5.907420     -5.837000      5.956207
  H      -5.142158     -5.539726      3.611655
  H      -4.595609     -3.250087      2.757341
  H      -2.866550     -1.474904      6.088583
  H      -5.509569     -1.605317      6.623344
  H      -0.657840      8.558033     -0.559624
  H      -1.881970      7.273851     -0.396307
  H      -2.387978      8.974026     -0.472404
  H      -0.722048      7.719735      1.802435
  H      -1.221830      9.415430      1.725685
  H      -3.597350     10.051808      2.072776
  H      -5.788181      9.440331      3.074476
  H      -6.271578      7.059827      3.667347
  H      -2.423445      5.779510      4.833591
  H      -2.334542      5.949369      2.321681
  H     -10.368122     -3.480037      5.383734
  H      -8.904178     -2.912696      6.217948
  H      -8.944269     -4.547416      5.515981
  H      -9.100188     -3.557579      3.207742
  H      -7.631025     -3.027593      4.036270
  H     -10.922245     -2.004600      2.733772
  H     -11.653561      0.357133      2.466779
  H     -10.278421      2.205310      3.459051
  H      -6.878152      3.120536      6.693246
  H      -7.420178     -0.668233      4.852897
  N      -2.952455      1.730257      3.180418
  H      -2.902720      2.493679      2.502023
  H      -3.402114      0.916414      2.746562
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795896214566
  N      -2.322356      0.589085      6.144416
  Mo     -3.308124      2.113593      5.057401
  N      -4.884793      2.675889      6.356949
  C      -4.597184      3.583756      7.472657
  C      -3.673571      2.947812      8.502956
  N      -2.361270      2.652179      7.932374
  C      -1.725855      1.409824      8.348642
  C      -1.277536      0.574293      7.133832
  C      -1.485928      3.809438      7.785912
  C      -0.949592      3.973227      6.348838
  N      -2.019235      3.760316      5.407923
  H      -0.362460      1.002028      6.693721
  H      -1.044763     -0.457286      7.448534
  H      -0.858790      1.592063      9.012233
  H      -2.459189      0.820334      8.916575
  H      -0.511057      4.978899      6.230650
  H      -0.153192      3.238675      6.153014
  H      -2.062830      4.711932      8.036667
  H      -0.635267      3.758606      8.491911
  H      -5.538569      3.873185      7.968621
  H      -4.145582      4.515868      7.089637
  H      -4.124697      2.003331      8.836377
  H      -3.598740      3.614266      9.386841
  C      -5.024698     -3.980401      8.851888
  C      -6.206317     -3.930415      7.873142
  C      -5.757636     -3.750738      6.445064
  C      -5.644727     -4.842307      5.574364
  C      -5.220837     -4.668881      4.253300
  C      -4.905808     -3.397401      3.779605
  C      -4.989881     -2.295944      4.642520
  C      -4.691267     -0.928562      4.107362
  O      -5.005531     -0.605376      2.962078
  N      -4.035660     -0.040174      4.947803
  C      -3.066704     -0.434356      5.784241
  C      -5.412489     -2.481339      5.965158
  C      -1.611256      8.290656     -0.093596
  C      -1.510805      8.390045      1.435193
  C      -2.810283      8.040878      2.116468
  C      -3.791502      9.015952      2.341031
  C      -5.024033      8.675389      2.904099
  C      -5.297357      7.353438      3.250404
  C      -4.318251      6.368062      3.062592
  C      -4.664081      4.946438      3.416987
  O      -5.725495      4.454751      3.041984
  N      -3.760673      4.214779      4.166659
  C      -2.691906      4.715386      4.795270
  C      -3.085650      6.720644      2.496279
  C      -9.241404     -3.495576      5.400026
  C      -8.720921     -2.948001      4.064029
  C      -9.126888     -1.512813      3.838997
  C     -10.312856     -1.204780      3.158525
  C     -10.727654      0.120920      3.003242
  C      -9.967991      1.156922      3.539783
  C      -8.769487      0.873445      4.211713
  C      -8.007231      2.009654      4.823733
  O      -8.568949      3.101908      5.004922
  N      -6.676747      1.754681      5.134654
  C      -6.187752      2.531200      6.070944
  C      -8.357143     -0.457787      4.345589
  H      -4.351854     -4.815639      8.608765
  H      -4.437375     -3.051381      8.802552
  H      -5.373411     -4.109038      9.886605
  H      -6.794372     -4.856980      7.957634
  H      -6.876808     -3.101677      8.150494
  H      -5.909706     -5.840126      5.932638
  H      -5.150406     -5.530876      3.587543
  H      -4.605319     -3.237343      2.743503
  H      -2.875488     -1.475327      6.088985
  H      -5.513512     -1.611346      6.618951
  H      -0.654975      8.551910     -0.569567
  H      -1.881115      7.270301     -0.402553
  H      -2.384097      8.971233     -0.479301
  H      -0.716260      7.716308      1.793383
  H      -1.213184      9.412794      1.715956
  H      -3.587699     10.053405      2.064173
  H      -5.778487      9.446825      3.069019
  H      -6.264596      7.068097      3.666471
  H      -2.420181      5.781213      4.838836
  H      -2.330480      5.949908      2.319231
  H     -10.340584     -3.465688      5.435958
  H      -8.862218     -2.894542      6.239615
  H      -8.917494     -4.535597      5.553816
  H      -9.106526     -3.569435      3.240135
  H      -7.625143     -3.030823      4.040257
  H     -10.915624     -2.016623      2.742377
  H     -11.649721      0.342742      2.462079
  H     -10.279460      2.197857      3.447939
  H      -6.884617      3.126809      6.689279
  H      -7.419949     -0.664784      4.863221
  N      -2.954375      1.734274      3.185457
  H      -2.905489      2.498014      2.507482
  H      -3.403353      0.919608      2.751813
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795884407097
  N      -2.324131      0.585083      6.150057
  Mo     -3.310498      2.110508      5.064599
  N      -4.884455      2.677192      6.365896
  C      -4.593488      3.585217      7.480872
  C      -3.668194      2.948546      8.508907
  N      -2.358005      2.650410      7.934446
  C      -1.723151      1.407845      8.351746
  C      -1.277293      0.570740      7.137416
  C      -1.481029      3.806471      7.785732
  C      -0.947221      3.968407      6.347538
  N      -2.019076      3.755886      5.409013
  H      -0.362913      0.997431      6.694871
  H      -1.044600     -0.460574      7.452959
  H      -0.855346      1.590217      9.014239
  H      -2.456385      0.819746      8.921184
  H      -0.507774      4.973438      6.227523
  H      -0.152372      3.232435      6.150808
  H      -2.055917      4.710016      8.037335
  H      -0.629211      3.754359      8.490214
  H      -5.533654      3.875609      7.978406
  H      -4.141667      4.516619      7.096188
  H      -4.119833      2.004886      8.844010
  H      -3.589594      3.615227      9.392232
  C      -5.001158     -3.980037      8.861309
  C      -6.190824     -3.936402      7.892291
  C      -5.755163     -3.754255      6.460437
  C      -5.652026     -4.844361      5.586484
  C      -5.239268     -4.668759      4.262175
  C      -4.924999     -3.397111      3.788646
  C      -4.999425     -2.297257      4.654410
  C      -4.701278     -0.929390      4.119933
  O      -5.021161     -0.603580      2.976961
  N      -4.041571     -0.042705      4.959132
  C      -3.070611     -0.437901      5.793016
  C      -5.411950     -2.484553      5.980136
  C      -1.627483      8.284931     -0.102661
  C      -1.520627      8.385978      1.425643
  C      -2.817268      8.037040      2.112457
  C      -3.797973      9.012022      2.339373
  C      -5.028405      8.671753      2.907159
  C      -5.300072      7.350122      3.255808
  C      -4.321299      6.364839      3.065734
  C      -4.666507      4.943597      3.422277
  O      -5.728927      4.452245      3.049253
  N      -3.762679      4.212032      4.171429
  C      -2.691454      4.711428      4.796405
  C      -3.090760      6.717175      2.494841
  C      -9.238739     -3.491008      5.370434
  C      -8.717041     -2.938859      4.036886
  C      -9.121080     -1.502290      3.816734
  C     -10.300401     -1.188924      3.126990
  C     -10.713153      0.137925      2.976926
  C      -9.958155      1.170159      3.527101
  C      -8.766059      0.881472      4.208097
  C      -8.009570      2.012624      4.836213
  O      -8.572306      3.103661      5.019692
  N      -6.678151      1.758572      5.145254
  C      -6.187696      2.534794      6.081117
  C      -8.355594     -0.450938      4.337585
  H      -4.324562     -4.811142      8.613717
  H      -4.419359     -3.047552      8.808182
  H      -5.341024     -4.111228      9.898796
  H      -6.773937     -4.865737      7.981784
  H      -6.863064     -3.110804      8.175273
  H      -5.915662     -5.842415      5.945046
  H      -5.176662     -5.529374      3.593932
  H      -4.632698     -3.235931      2.750381
  H      -2.881044     -1.478881      6.098630
  H      -5.506106     -1.615531      6.636393
  H      -0.673292      8.546048     -0.582870
  H      -1.898190      7.264200     -0.409512
  H      -2.402185      8.964884     -0.485608
  H      -0.724403      7.712815      1.781010
  H      -1.222464      9.409126      1.704174
  H      -3.595559     10.049181      2.060486
  H      -5.782636      9.443046      3.073748
  H      -6.265791      7.064797      3.675370
  H      -2.417690      5.776834      4.838031
  H      -2.336113      5.946471      2.315558
  H     -10.337595     -3.457171      5.407832
  H      -8.857568     -2.895651      6.212810
  H      -8.918522     -4.533151      5.518839
  H      -9.102113     -3.557733      3.210881
  H      -7.621437     -3.022686      4.014077
  H     -10.899564     -1.997547      2.699491
  H     -11.630255      0.363815      2.428953
  H     -10.268555      2.211752      3.439319
  H      -6.883409      3.131784      6.699271
  H      -7.423462     -0.661420      4.863179
  N      -2.962173      1.729396      3.192022
  H      -2.915869      2.492126      2.512784
  H      -3.412729      0.913609      2.761630
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795897031912
  N      -2.321737      0.588024      6.144901
  Mo     -3.307328      2.112726      5.057861
  N      -4.883557      2.676240      6.357566
  C      -4.595318      3.584374      7.472978
  C      -3.671407      2.948494      8.502957
  N      -2.359574      2.652021      7.931605
  C      -1.724493      1.409610      8.348485
  C      -1.276610      0.573448      7.134020
  C      -1.483683      3.808900      7.784682
  C      -0.947779      3.972080      6.347387
  N      -2.017848      3.759105      5.406947
  H      -0.361611      1.000825      6.693409
  H      -1.044002     -0.458029      7.449152
  H      -0.857358      1.591940      9.011930
  H      -2.457950      0.820636      8.916774
  H      -0.509086      4.977609      6.228663
  H      -0.151729      3.237162      6.151545
  H      -2.060000      4.711728      8.035584
  H      -0.632815      3.757639      8.490399
  H      -5.536512      3.874025      7.969119
  H      -4.143668      4.516257      7.089385
  H      -4.122747      2.004329      8.837001
  H      -3.595694      3.615250      9.386520
  C      -5.025975     -3.978913      8.853219
  C      -6.207829     -3.930363      7.874779
  C      -5.759834     -3.750629      6.446462
  C      -5.648107     -4.842203      5.575547
  C      -5.224669     -4.668815      4.254345
  C      -4.908656     -3.397566      3.780773
  C      -4.991437     -2.296157      4.643847
  C      -4.691897     -0.928875      4.108809
  O      -5.006451     -0.605203      2.963745
  N      -4.035802     -0.040911      4.949331
  C      -3.066658     -0.435282      5.785556
  C      -5.413957     -2.481428      5.966583
  C      -1.614696      8.293872     -0.093801
  C      -1.513315      8.392577      1.434990
  C      -2.812090      8.041922      2.116864
  C      -3.793995      9.016048      2.342421
  C      -5.025959      8.674185      2.905931
  C      -5.297985      7.351834      3.251671
  C      -4.318174      6.367351      3.062799
  C      -4.663007      4.945314      3.416448
  O      -5.724842      4.453762      3.042307
  N      -3.759588      4.213869      4.166248
  C      -2.690412      4.714255      4.794176
  C      -3.086124      6.721265      2.496150
  C      -9.243015     -3.495231      5.399387
  C      -8.720338     -2.948626      4.063869
  C      -9.125027     -1.513307      3.837361
  C     -10.308803     -1.204539      3.153336
  C     -10.722401      0.121373      2.996957
  C      -9.963770      1.157006      3.535654
  C      -8.767392      0.872824      4.211055
  C      -8.006700      2.008432      4.826145
  O      -8.568282      3.101031      5.005065
  N      -6.675883      1.754218      5.136606
  C      -6.186526      2.531685      6.071965
  C      -8.356176     -0.458670      4.346255
  H      -4.351982     -4.813409      8.610490
  H      -4.439657     -3.049200      8.803767
  H      -5.374400     -4.107858      9.888039
  H      -6.795163     -4.857394      7.959680
  H      -6.878978     -3.102068      8.152051
  H      -5.913625     -5.839890      5.933790
  H      -5.155338     -5.530713      3.588365
  H      -4.608491     -3.237669      2.744558
  H      -2.876096     -1.476191      6.090864
  H      -5.514338     -1.611385      6.620461
  H      -0.658934      8.556178     -0.570235
  H      -1.883873      7.273467     -0.403141
  H      -2.388341      8.974030     -0.478596
  H      -0.717979      7.719321      1.792272
  H      -1.216507      9.415447      1.716101
  H      -3.591204     10.053804      2.065984
  H      -5.781010      9.444871      3.071599
  H      -6.264780      7.065431      3.668029
  H      -2.418286      5.780011      4.837364
  H      -2.330428      5.951262      2.318192
  H     -10.342129     -3.463923      5.434360
  H      -8.864189     -2.894551      6.239292
  H      -8.920558     -4.535685      5.553661
  H      -9.104907     -3.570587      3.239894
  H      -7.624621     -3.032082      4.041987
  H     -10.910795     -2.016009      2.735336
  H     -11.642836      0.343766      2.453227
  H     -10.274504      2.198082      3.442963
  H      -6.883205      3.127805      6.689979
  H      -7.420754     -0.666100      4.866970
  N      -2.954967      1.732760      3.185841
  H      -2.907017      2.496093      2.507360
  H      -3.404161      0.917573      2.753253
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795894808597
  N      -2.322445      0.588218      6.145048
  Mo     -3.308553      2.112241      5.057498
  N      -4.884420      2.675169      6.357851
  C      -4.596093      3.583097      7.473344
  C      -3.672054      2.947358      8.503376
  N      -2.359926      2.651788      7.932430
  C      -1.724192      1.409605      8.348600
  C      -1.276923      0.573607      7.133713
  C      -1.484860      3.809093      7.784985
  C      -0.949313      3.972357      6.347526
  N      -2.019328      3.758950      5.407131
  H      -0.362113      1.001072      6.692793
  H      -1.044102     -0.457913      7.448590
  H      -0.856514      1.592069      9.011334
  H      -2.457017      0.820344      8.917430
  H      -0.510955      4.978028      6.228677
  H      -0.152947      3.237791      6.151637
  H      -2.061709      4.711621      8.035737
  H      -0.633753      3.758654      8.490478
  H      -5.537205      3.872756      7.969691
  H      -4.144537      4.515080      7.089951
  H      -4.122979      2.002916      8.837177
  H      -3.597001      3.614039      9.387075
  C      -5.014740     -3.980485      8.858476
  C      -6.199392     -3.928262      7.883543
  C      -5.754961     -3.749938      6.453965
  C      -5.645433     -4.842266      5.583766
  C      -5.225355     -4.670158      4.261308
  C      -4.910806     -3.399276      3.785690
  C      -4.991624     -2.297101      4.647977
  C      -4.693544     -0.930280      4.111109
  O      -5.009934     -0.607831      2.966201
  N      -4.036743     -0.041340      4.950000
  C      -3.067300     -0.435225      5.786005
  C      -5.410386     -2.481174      5.972023
  C      -1.612281      8.289112     -0.092465
  C      -1.512896      8.389091      1.436353
  C      -2.812580      8.039260      2.116911
  C      -3.794524      9.013775      2.340724
  C      -5.027159      8.672572      2.903188
  C      -5.299861      7.350524      3.249602
  C      -4.320079      6.365693      3.062419
  C      -4.665240      4.943971      3.416960
  O      -5.726610      4.451841      3.042426
  N      -3.761274      4.212760      4.166374
  C      -2.692428      4.713759      4.794523
  C      -3.087359      6.718926      2.496791
  C      -9.241056     -3.498015      5.380699
  C      -8.719715     -2.943202      4.048023
  C      -9.127213     -1.507425      3.829662
  C     -10.314844     -1.197622      3.152871
  C     -10.730870      0.128363      3.003539
  C      -9.970727      1.162858      3.542320
  C      -8.770710      0.877660      4.210802
  C      -8.007627      2.012272      4.824797
  O      -8.568933      3.104236      5.009107
  N      -6.677341      1.755902      5.135343
  C      -6.187548      2.531228      6.072219
  C      -8.357266     -0.453817      4.338871
  H      -4.344474     -4.817223      8.613436
  H      -4.425611     -3.052733      8.807004
  H      -5.360392     -4.108149      9.894341
  H      -6.789095     -4.853576      7.970165
  H      -6.867260     -3.098049      8.162757
  H      -5.910028     -5.839627      5.943588
  H      -5.157487     -5.532713      3.596015
  H      -4.613268     -3.240215      2.748582
  H      -2.876309     -1.475979      6.091653
  H      -5.508667     -1.610626      6.625502
  H      -0.655852      8.550826     -0.567888
  H      -1.881267      7.268482     -0.401264
  H      -2.385295      8.969064     -0.478910
  H      -0.718132      7.716022      1.795296
  H      -1.216183      9.412142      1.716957
  H      -3.591183     10.051301      2.063805
  H      -5.782175      9.443577      3.067555
  H      -6.267142      7.064674      3.665224
  H      -2.421011      5.779682      4.837854
  H      -2.331586      5.948631      2.320371
  H     -10.340345     -3.470039      5.415364
  H      -8.863902     -2.900426      6.223661
  H      -8.915656     -4.538242      5.529852
  H      -9.103621     -3.561055      3.220640
  H      -7.623800     -3.024546      4.025133
  H     -10.917873     -2.008286      2.734796
  H     -11.654184      0.351655      2.465118
  H     -10.282927      2.203943      3.454835
  H      -6.883863      3.127190      6.690845
  H      -7.418846     -0.662186      4.853693
  N      -2.956260      1.731840      3.185548
  H      -2.907924      2.495146      2.507043
  H      -3.405416      0.916848      2.752719
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795897194100
  N      -2.321844      0.588217      6.144876
  Mo     -3.307576      2.112795      5.057717
  N      -4.883638      2.676028      6.357773
  C      -4.595326      3.584037      7.473261
  C      -3.671326      2.948166      8.503182
  N      -2.359417      2.652005      7.931896
  C      -1.724131      1.409631      8.348464
  C      -1.276540      0.573566      7.133799
  C      -1.483786      3.809027      7.784871
  C      -0.948077      3.972346      6.347504
  N      -2.018146      3.759228      5.407095
  H      -0.361628      1.000985      6.693054
  H      -1.043875     -0.457943      7.448789
  H      -0.856773      1.591965      9.011624
  H      -2.457353      0.820563      8.916963
  H      -0.509566      4.977953      6.228764
  H      -0.151907      3.237580      6.151578
  H      -2.060236      4.711743      8.035866
  H      -0.632793      3.757930      8.490451
  H      -5.536484      3.873631      7.969510
  H      -4.143734      4.515972      7.089749
  H      -4.122519      2.003903      8.837142
  H      -3.595789      3.614878      9.386798
  C      -5.023173     -3.979761      8.854743
  C      -6.205698     -3.929612      7.877192
  C      -5.758537     -3.750222      6.448575
  C      -5.647305     -4.842015      5.577876
  C      -5.224732     -4.668965      4.256353
  C      -4.909157     -3.397808      3.782220
  C      -4.991482     -2.296183      4.645057
  C      -4.692457     -0.928992      4.109533
  O      -5.007498     -0.605692      2.964496
  N      -4.036092     -0.040789      4.949566
  C      -3.066846     -0.435074      5.785693
  C      -5.413019     -2.481137      5.968141
  C      -1.613644      8.292022     -0.093331
  C      -1.513205      8.391557      1.435462
  C      -2.812354      8.041144      2.116754
  C      -3.794441      9.015313      2.341344
  C      -5.026688      8.673623      2.904350
  C      -5.298824      7.351410      3.250541
  C      -4.318847      6.366905      3.062644
  C      -4.663722      4.945033      3.416885
  O      -5.725106      4.452975      3.042165
  N      -3.759995      4.213725      4.166462
  C      -2.690955      4.714304      4.794497
  C      -3.086524      6.720636      2.496469
  C      -9.242843     -3.496762      5.393134
  C      -8.719798     -2.947046      4.059032
  C      -9.125503     -1.511598      3.835238
  C     -10.310586     -1.202522      3.153620
  C     -10.725047      0.123396      2.999609
  C      -9.965952      1.158688      3.538321
  C      -8.768351      0.874211      4.211421
  C      -8.006945      2.009511      4.826226
  O      -8.568356      3.102007      5.006482
  N      -6.676252      1.754689      5.136586
  C      -6.186662      2.531609      6.072275
  C      -8.356337     -0.457269      4.344250
  H      -4.350462     -4.815065      8.611308
  H      -4.435759     -3.050777      8.804964
  H      -5.370968     -4.108440      9.889798
  H      -6.794034     -4.855972      7.962356
  H      -6.875671     -3.100583      8.155051
  H      -5.912555     -5.839621      5.936535
  H      -5.155743     -5.531039      3.590565
  H      -4.609687     -3.238132      2.745767
  H      -2.876280     -1.475928      6.091215
  H      -5.512921     -1.610951      6.621896
  H      -0.657609      8.554140     -0.569322
  H      -1.882560      7.271427     -0.402288
  H      -2.387099      8.971919     -0.478981
  H      -0.718022      7.718570      1.793606
  H      -1.216654      9.414609      1.716196
  H      -3.591557     10.052960      2.064554
  H      -5.781872      9.444342      3.069275
  H      -6.265817      7.065143      3.666534
  H      -2.419162      5.780133      4.837918
  H      -2.330678      5.950599      2.319269
  H     -10.342032     -3.466765      5.427329
  H      -8.865253     -2.897233      6.234446
  H      -8.919316     -4.537128      5.545659
  H      -9.103442     -3.567587      3.233549
  H      -7.624000     -3.029599      4.037603
  H     -10.912887     -2.013744      2.735579
  H     -11.646463      0.346078      2.457673
  H     -10.277219      2.199754      3.447356
  H      -6.883196      3.127698      6.690496
  H      -7.419915     -0.664982      4.863032
  N      -2.955587      1.732749      3.185668
  H      -2.907771      2.496054      2.507138
  H      -3.404739      0.917529      2.753133
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658576-fPeC/orca E -6149.795897532397
  N      -2.321583      0.587904      6.144975
  Mo     -3.307023      2.112462      5.057465
  N      -4.883287      2.675939      6.357212
  C      -4.595074      3.584061      7.472647
  C      -3.671292      2.948231      8.502776
  N      -2.359313      2.651918      7.931721
  C      -1.724183      1.409545      8.348559
  C      -1.276441      0.573315      7.134072
  C      -1.483570      3.808873      7.784749
  C      -0.947619      3.972035      6.347452
  N      -2.017532      3.758836      5.406877
  H      -0.361439      1.000639      6.693416
  H      -1.043883     -0.458169      7.449226
  H      -0.856932      1.591911      9.011849
  H      -2.457540      0.820595      8.917006
  H      -0.509077      4.977622      6.228672
  H      -0.151442      3.237221      6.151742
  H      -2.059986      4.711651      8.035599
  H      -0.632694      3.757751      8.490466
  H      -5.536295      3.873771      7.968703
  H      -4.143344      4.515916      7.089093
  H      -4.122605      2.004036      8.836767
  H      -3.595837      3.615035      9.386332
  C      -5.023911     -3.979672      8.855018
  C      -6.206334     -3.929151      7.877376
  C      -5.759017     -3.750010      6.448774
  C      -5.647996     -4.841938      5.578204
  C      -5.225299     -4.669132      4.256688
  C      -4.909370     -3.398108      3.782434
  C      -4.991468     -2.296372      4.645142
  C      -4.692078     -0.929304      4.109504
  O      -5.007147     -0.605980      2.964480
  N      -4.035759     -0.041086      4.949566
  C      -3.066684     -0.435355      5.785912
  C      -5.413157     -2.481074      5.968221
  C      -1.614438      8.293827     -0.093279
  C      -1.513716      8.392809      1.435534
  C      -2.812607      8.041690      2.116956
  C      -3.794973      9.015440      2.342123
  C      -5.027009      8.673110      2.905204
  C      -5.298635      7.350668      3.250905
  C      -4.318360      6.366564      3.062439
  C      -4.662776      4.944436      3.416082
  O      -5.724362      4.452470      3.041801
  N      -3.759138      4.213260      4.165893
  C      -2.690231      4.713887      4.794104
  C      -3.086258      6.720939      2.496192
  C      -9.243082     -3.496598      5.393682
  C      -8.719808     -2.947225      4.059534
  C      -9.125385     -1.511800      3.835316
  C     -10.310496     -1.202782      3.153696
  C     -10.724842      0.123132      2.999374
  C      -9.965610      1.158504      3.537749
  C      -8.767991      0.874086      4.210842
  C      -8.006503      2.009455      4.825403
  O      -8.567831      3.102013      5.005488
  N      -6.675858      1.754555      5.135949
  C      -6.186278      2.531613      6.071534
  C      -8.356088     -0.457409      4.344002
  H      -4.351425     -4.815206      8.611716
  H      -4.436165     -3.050886      8.805287
  H      -5.371847     -4.108215      9.890050
  H      -6.795036     -4.855282      7.962552
  H      -6.876017     -3.099847      8.155130
  H      -5.913521     -5.839441      5.936956
  H      -5.156497     -5.531294      3.590993
  H      -4.609794     -3.238630      2.745983
  H      -2.876351     -1.476168      6.091716
  H      -5.512895     -1.610787      6.621869
  H      -0.658587      8.556441     -0.569364
  H      -1.883079      7.273269     -0.402577
  H      -2.388190      8.973620     -0.478500
  H      -0.718233      7.719956      1.793247
  H      -1.217470      9.415853      1.716600
  H      -3.592488     10.053263      2.065712
  H      -5.782428      9.443502      3.070569
  H      -6.265458      7.063901      3.666945
  H      -2.418467      5.779724      4.837554
  H      -2.330204      5.951230      2.318491
  H     -10.342267     -3.466486      5.427770
  H      -8.865555     -2.896929      6.234908
  H      -8.919673     -4.536967      5.546459
  H      -9.103318     -3.567990      3.234159
  H      -7.624010     -3.029842      4.038334
  H     -10.912909     -2.014052      2.735907
  H     -11.646292      0.345770      2.457467
  H     -10.276795      2.199575      3.446535
  H      -6.882840      3.127919      6.689509
  H      -7.419684     -0.665072      4.862833
  N      -2.955004      1.732131      3.185494
  H      -2.907272      2.495304      2.506819
  H      -3.404076      0.916762      2.753142
